arXiv daily: Machine Learning

arXiv daily: Machine Learning (stat.ML)

1.SC-MAD: Mixtures of Higher-order Networks for Data Augmentation

Authors:Madeline Navarro, Santiago Segarra

Abstract: The myriad complex systems with multiway interactions motivate the extension of graph-based pairwise connections to higher-order relations. In particular, the simplicial complex has inspired generalizations of graph neural networks (GNNs) to simplicial complex-based models. Learning on such systems requires large amounts of data, which can be expensive or impossible to obtain. We propose data augmentation of simplicial complexes through both linear and nonlinear mixup mechanisms that return mixtures of existing labeled samples. In addition to traditional pairwise mixup, we present a convex clustering mixup approach for a data-driven relationship among several simplicial complexes. We theoretically demonstrate that the resultant synthetic simplicial complexes interpolate among existing data with respect to homomorphism densities. Our method is demonstrated on both synthetic and real-world datasets for simplicial complex classification.

2.Dataset Size Dependence of Rate-Distortion Curve and Threshold of Posterior Collapse in Linear VAE

Authors:Yuma Ichikawa, Koji Hukushima

Abstract: In the Variational Autoencoder (VAE), the variational posterior often aligns closely with the prior, which is known as posterior collapse and hinders the quality of representation learning. To mitigate this problem, an adjustable hyperparameter beta has been introduced in the VAE. This paper presents a closed-form expression to assess the relationship between the beta in VAE, the dataset size, the posterior collapse, and the rate-distortion curve by analyzing a minimal VAE in a high-dimensional limit. These results clarify that a long plateau in the generalization error emerges with a relatively larger beta. As the beta increases, the length of the plateau extends and then becomes infinite beyond a certain beta threshold. This implies that the choice of beta, unlike the usual regularization parameters, can induce posterior collapse regardless of the dataset size. Thus, beta is a risky parameter that requires careful tuning. Furthermore, considering the dataset-size dependence on the rate-distortion curve, a relatively large dataset is required to obtain a rate-distortion curve with high rates. Extensive numerical experiments support our analysis.

3.Convergence analysis of online algorithms for vector-valued kernel regression

Authors:Michael Griebel, Peter Oswald

Abstract: We consider the problem of approximating the regression function from noisy vector-valued data by an online learning algorithm using an appropriate reproducing kernel Hilbert space (RKHS) as prior. In an online algorithm, i.i.d. samples become available one by one by a random process and are successively processed to build approximations to the regression function. We are interested in the asymptotic performance of such online approximation algorithms and show that the expected squared error in the RKHS norm can be bounded by $C^2 (m+1)^{-s/(2+s)}$, where $m$ is the current number of processed data, the parameter $0<s\leq 1$ expresses an additional smoothness assumption on the regression function and the constant $C$ depends on the variance of the input noise, the smoothness of the regression function and further parameters of the algorithm.

1.Effect of hyperparameters on variable selection in random forests

Authors:Cesaire J. K. Fouodo, Lea L. Kronziel, Inke R. König, Silke Szymczak

Abstract: Random forests (RFs) are well suited for prediction modeling and variable selection in high-dimensional omics studies. The effect of hyperparameters of the RF algorithm on prediction performance and variable importance estimation have previously been investigated. However, how hyperparameters impact RF-based variable selection remains unclear. We evaluate the effects on the Vita and the Boruta variable selection procedures based on two simulation studies utilizing theoretical distributions and empirical gene expression data. We assess the ability of the procedures to select important variables (sensitivity) while controlling the false discovery rate (FDR). Our results show that the proportion of splitting candidate variables (mtry.prop) and the sample fraction (sample.fraction) for the training dataset influence the selection procedures more than the drawing strategy of the training datasets and the minimal terminal node size. A suitable setting of the RF hyperparameters depends on the correlation structure in the data. For weakly correlated predictor variables, the default value of mtry is optimal, but smaller values of sample.fraction result in larger sensitivity. In contrast, the difference in sensitivity of the optimal compared to the default value of sample.fraction is negligible for strongly correlated predictor variables, whereas smaller values than the default are better in the other settings. In conclusion, the default values of the hyperparameters will not always be suitable for identifying important variables. Thus, adequate values differ depending on whether the aim of the study is optimizing prediction performance or variable selection.

2.Data Augmentation via Subgroup Mixup for Improving Fairness

Authors:Madeline Navarro, Camille Little, Genevera I. Allen, Santiago Segarra

Abstract: In this work, we propose data augmentation via pairwise mixup across subgroups to improve group fairness. Many real-world applications of machine learning systems exhibit biases across certain groups due to under-representation or training data that reflects societal biases. Inspired by the successes of mixup for improving classification performance, we develop a pairwise mixup scheme to augment training data and encourage fair and accurate decision boundaries for all subgroups. Data augmentation for group fairness allows us to add new samples of underrepresented groups to balance subpopulations. Furthermore, our method allows us to use the generalization ability of mixup to improve both fairness and accuracy. We compare our proposed mixup to existing data augmentation and bias mitigation approaches on both synthetic simulations and real-world benchmark fair classification data, demonstrating that we are able to achieve fair outcomes with robust if not improved accuracy.

1.A Consistent and Scalable Algorithm for Best Subset Selection in Single Index Models

Authors:Borui Tang, Jin Zhu, Junxian Zhu, Xueqin Wang, Heping Zhang

Abstract: Analysis of high-dimensional data has led to increased interest in both single index models (SIMs) and best subset selection. SIMs provide an interpretable and flexible modeling framework for high-dimensional data, while best subset selection aims to find a sparse model from a large set of predictors. However, best subset selection in high-dimensional models is known to be computationally intractable. Existing methods tend to relax the selection, but do not yield the best subset solution. In this paper, we directly tackle the intractability by proposing the first provably scalable algorithm for best subset selection in high-dimensional SIMs. Our algorithmic solution enjoys the subset selection consistency and has the oracle property with a high probability. The algorithm comprises a generalized information criterion to determine the support size of the regression coefficients, eliminating the model selection tuning. Moreover, our method does not assume an error distribution or a specific link function and hence is flexible to apply. Extensive simulation results demonstrate that our method is not only computationally efficient but also able to exactly recover the best subset in various settings (e.g., linear regression, Poisson regression, heteroscedastic models).

2.Consistency and adaptivity are complementary targets for the validation of variance-based uncertainty quantification metrics in machine learning regression tasks

Authors:Pascal Pernot

Abstract: Reliable uncertainty quantification (UQ) in machine learning (ML) regression tasks is becoming the focus of many studies in materials and chemical science. It is now well understood that average calibration is insufficient, and most studies implement additional methods testing the conditional calibration with respect to uncertainty, i.e. consistency. Consistency is assessed mostly by so-called reliability diagrams. There exists however another way beyond average calibration, which is conditional calibration with respect to input features, i.e. adaptivity. In practice, adaptivity is the main concern of the final users of a ML-UQ method, seeking for the reliability of predictions and uncertainties for any point in features space. This article aims to show that consistency and adaptivity are complementary validation targets, and that a good consistency does not imply a good adaptivity. Adapted validation methods are proposed and illustrated on a representative example.

3.Generalized Regret Analysis of Thompson Sampling using Fractional Posteriors

Authors:Prateek Jaiswal, Debdeep Pati, Anirban Bhattacharya, Bani K. Mallick

Abstract: Thompson sampling (TS) is one of the most popular and earliest algorithms to solve stochastic multi-armed bandit problems. We consider a variant of TS, named $\alpha$-TS, where we use a fractional or $\alpha$-posterior ($\alpha\in(0,1)$) instead of the standard posterior distribution. To compute an $\alpha$-posterior, the likelihood in the definition of the standard posterior is tempered with a factor $\alpha$. For $\alpha$-TS we obtain both instance-dependent $\mathcal{O}\left(\sum_{k \neq i^*} \Delta_k\left(\frac{\log(T)}{C(\alpha)\Delta_k^2} + \frac{1}{2} \right)\right)$ and instance-independent $\mathcal{O}(\sqrt{KT\log K})$ frequentist regret bounds under very mild conditions on the prior and reward distributions, where $\Delta_k$ is the gap between the true mean rewards of the $k^{th}$ and the best arms, and $C(\alpha)$ is a known constant. Both the sub-Gaussian and exponential family models satisfy our general conditions on the reward distribution. Our conditions on the prior distribution just require its density to be positive, continuous, and bounded. We also establish another instance-dependent regret upper bound that matches (up to constants) to that of improved UCB [Auer and Ortner, 2010]. Our regret analysis carefully combines recent theoretical developments in the non-asymptotic concentration analysis and Bernstein-von Mises type results for the $\alpha$-posterior distribution. Moreover, our analysis does not require additional structural properties such as closed-form posteriors or conjugate priors.

1.Comprehensive analysis of synthetic learning applied to neonatal brain MRI segmentation

Authors:R Valabregue ICM, F Girka ICM, A Pron INT, F Rousseau LaTIM, G Auzias INT

Abstract: Brain segmentation from neonatal MRI images is a very challenging task due to large changes in the shape of cerebral structures and variations in signal intensities reflecting the gestational process. In this context, there is a clear need for segmentation techniques that are robust to variations in image contrast and to the spatial configuration of anatomical structures. In this work, we evaluate the potential of synthetic learning, a contrast-independent model trained using synthetic images generated from the ground truth labels of very few subjects.We base our experiments on the dataset released by the developmental Human Connectome Project, for which high-quality T1- and T2-weighted images are available for more than 700 babies aged between 26 and 45 weeks post-conception. First, we confirm the impressive performance of a standard Unet trained on a few T2-weighted volumes, but also confirm that such models learn intensity-related features specific to the training domain. We then evaluate the synthetic learning approach and confirm its robustness to variations in image contrast by reporting the capacity of such a model to segment both T1- and T2-weighted images from the same individuals. However, we observe a clear influence of the age of the baby on the predictions. We improve the performance of this model by enriching the synthetic training set with realistic motion artifacts and over-segmentation of the white matter. Based on extensive visual assessment, we argue that the better performance of the model trained on real T2w data may be due to systematic errors in the ground truth. We propose an original experiment combining two definitions of the ground truth allowing us to show that learning from real data will reproduce any systematic bias from the training set, while synthetic models can avoid this limitation. Overall, our experiments confirm that synthetic learning is an effective solution for segmenting neonatal brain MRI. Our adapted synthetic learning approach combines key features that will be instrumental for large multi-site studies and clinical applications.

2.Boundary Peeling: Outlier Detection Method Using One-Class Peeling

Authors:Sheikh Arafat, Na Sun, Maria L. Weese, Waldyn G. Martinez

Abstract: Unsupervised outlier detection constitutes a crucial phase within data analysis and remains a dynamic realm of research. A good outlier detection algorithm should be computationally efficient, robust to tuning parameter selection, and perform consistently well across diverse underlying data distributions. We introduce One-Class Boundary Peeling, an unsupervised outlier detection algorithm. One-class Boundary Peeling uses the average signed distance from iteratively-peeled, flexible boundaries generated by one-class support vector machines. One-class Boundary Peeling has robust hyperparameter settings and, for increased flexibility, can be cast as an ensemble method. In synthetic data simulations One-Class Boundary Peeling outperforms all state of the art methods when no outliers are present while maintaining comparable or superior performance in the presence of outliers, as compared to benchmark methods. One-Class Boundary Peeling performs competitively in terms of correct classification, AUC, and processing time using common benchmark data sets.

3.On the quality of randomized approximations of Tukey's depth

Authors:Simon Briend, Gábor Lugosi, Roberto Imbuzeiro Oliveira

Abstract: Tukey's depth (or halfspace depth) is a widely used measure of centrality for multivariate data. However, exact computation of Tukey's depth is known to be a hard problem in high dimensions. As a remedy, randomized approximations of Tukey's depth have been proposed. In this paper we explore when such randomized algorithms return a good approximation of Tukey's depth. We study the case when the data are sampled from a log-concave isotropic distribution. We prove that, if one requires that the algorithm runs in polynomial time in the dimension, the randomized algorithm correctly approximates the maximal depth $1/2$ and depths close to zero. On the other hand, for any point of intermediate depth, any good approximation requires exponential complexity.

1.Optimal Rate of Kernel Regression in Large Dimensions

Authors:Weihao Lu, Haobo Zhang, Yicheng Li, Manyun Xu, Qian Lin

Abstract: We perform a study on kernel regression for large-dimensional data (where the sample size $n$ is polynomially depending on the dimension $d$ of the samples, i.e., $n\asymp d^{\gamma}$ for some $\gamma >0$ ). We first build a general tool to characterize the upper bound and the minimax lower bound of kernel regression for large dimensional data through the Mendelson complexity $\varepsilon_{n}^{2}$ and the metric entropy $\bar{\varepsilon}_{n}^{2}$ respectively. When the target function falls into the RKHS associated with a (general) inner product model defined on $\mathbb{S}^{d}$, we utilize the new tool to show that the minimax rate of the excess risk of kernel regression is $n^{-1/2}$ when $n\asymp d^{\gamma}$ for $\gamma =2, 4, 6, 8, \cdots$. We then further determine the optimal rate of the excess risk of kernel regression for all the $\gamma>0$ and find that the curve of optimal rate varying along $\gamma$ exhibits several new phenomena including the {\it multiple descent behavior} and the {\it periodic plateau behavior}. As an application, For the neural tangent kernel (NTK), we also provide a similar explicit description of the curve of optimal rate. As a direct corollary, we know these claims hold for wide neural networks as well.

2.Actor critic learning algorithms for mean-field control with moment neural networks

Authors:Huyên Pham, Xavier Warin

Abstract: We develop a new policy gradient and actor-critic algorithm for solving mean-field control problems within a continuous time reinforcement learning setting. Our approach leverages a gradient-based representation of the value function, employing parametrized randomized policies. The learning for both the actor (policy) and critic (value function) is facilitated by a class of moment neural network functions on the Wasserstein space of probability measures, and the key feature is to sample directly trajectories of distributions. A central challenge addressed in this study pertains to the computational treatment of an operator specific to the mean-field framework. To illustrate the effectiveness of our methods, we provide a comprehensive set of numerical results. These encompass diverse examples, including multi-dimensional settings and nonlinear quadratic mean-field control problems with controlled volatility.

3.Postprocessing of Ensemble Weather Forecasts Using Permutation-invariant Neural Networks

Authors:Kevin Höhlein, Benedikt Schulz, Rüdiger Westermann, Sebastian Lerch

Abstract: Statistical postprocessing is used to translate ensembles of raw numerical weather forecasts into reliable probabilistic forecast distributions. In this study, we examine the use of permutation-invariant neural networks for this task. In contrast to previous approaches, which often operate on ensemble summary statistics and dismiss details of the ensemble distribution, we propose networks which treat forecast ensembles as a set of unordered member forecasts and learn link functions that are by design invariant to permutations of the member ordering. We evaluate the quality of the obtained forecast distributions in terms of calibration and sharpness, and compare the models against classical and neural network-based benchmark methods. In case studies addressing the postprocessing of surface temperature and wind gust forecasts, we demonstrate state-of-the-art prediction quality. To deepen the understanding of the learned inference process, we further propose a permutation-based importance analysis for ensemble-valued predictors, which highlights specific aspects of the ensemble forecast that are considered important by the trained postprocessing models. Our results suggest that most of the relevant information is contained in few ensemble-internal degrees of freedom, which may impact the design of future ensemble forecasting and postprocessing systems.

1.Sparse Function-space Representation of Neural Networks

Authors:Aidan Scannell, Riccardo Mereu, Paul Chang, Ella Tamir, Joni Pajarinen, Arno Solin

Abstract: Deep neural networks (NNs) are known to lack uncertainty estimates and struggle to incorporate new data. We present a method that mitigates these issues by converting NNs from weight space to function space, via a dual parameterization. Importantly, the dual parameterization enables us to formulate a sparse representation that captures information from the entire data set. This offers a compact and principled way of capturing uncertainty and enables us to incorporate new data without retraining whilst retaining predictive performance. We provide proof-of-concept demonstrations with the proposed approach for quantifying uncertainty in supervised learning on UCI benchmark tasks.

2.On the Complexity of Differentially Private Best-Arm Identification with Fixed Confidence

Authors:Achraf Azize, Marc Jourdan, Aymen Al Marjani, Debabrota Basu

Abstract: Best Arm Identification (BAI) problems are progressively used for data-sensitive applications, such as designing adaptive clinical trials, tuning hyper-parameters, and conducting user studies to name a few. Motivated by the data privacy concerns invoked by these applications, we study the problem of BAI with fixed confidence under $\epsilon$-global Differential Privacy (DP). First, to quantify the cost of privacy, we derive a lower bound on the sample complexity of any $\delta$-correct BAI algorithm satisfying $\epsilon$-global DP. Our lower bound suggests the existence of two privacy regimes depending on the privacy budget $\epsilon$. In the high-privacy regime (small $\epsilon$), the hardness depends on a coupled effect of privacy and a novel information-theoretic quantity, called the Total Variation Characteristic Time. In the low-privacy regime (large $\epsilon$), the sample complexity lower bound reduces to the classical non-private lower bound. Second, we propose AdaP-TT, an $\epsilon$-global DP variant of the Top Two algorithm. AdaP-TT runs in arm-dependent adaptive episodes and adds Laplace noise to ensure a good privacy-utility trade-off. We derive an asymptotic upper bound on the sample complexity of AdaP-TT that matches with the lower bound up to multiplicative constants in the high-privacy regime. Finally, we provide an experimental analysis of AdaP-TT that validates our theoretical results.

3.Distributionally Robust Machine Learning with Multi-source Data

Authors:Zhenyu Wang, Peter Bühlmann, Zijian Guo

Abstract: Classical machine learning methods may lead to poor prediction performance when the target distribution differs from the source populations. This paper utilizes data from multiple sources and introduces a group distributionally robust prediction model defined to optimize an adversarial reward about explained variance with respect to a class of target distributions. Compared to classical empirical risk minimization, the proposed robust prediction model improves the prediction accuracy for target populations with distribution shifts. We show that our group distributionally robust prediction model is a weighted average of the source populations' conditional outcome models. We leverage this key identification result to robustify arbitrary machine learning algorithms, including, for example, random forests and neural networks. We devise a novel bias-corrected estimator to estimate the optimal aggregation weight for general machine-learning algorithms and demonstrate its improvement in the convergence rate. Our proposal can be seen as a distributionally robust federated learning approach that is computationally efficient and easy to implement using arbitrary machine learning base algorithms, satisfies some privacy constraints, and has a nice interpretation of different sources' importance for predicting a given target covariate distribution. We demonstrate the performance of our proposed group distributionally robust method on simulated and real data with random forests and neural networks as base-learning algorithms.

4.Computing SHAP Efficiently Using Model Structure Information

Authors:Linwei Hu, Ke Wang

Abstract: SHAP (SHapley Additive exPlanations) has become a popular method to attribute the prediction of a machine learning model on an input to its features. One main challenge of SHAP is the computation time. An exact computation of Shapley values requires exponential time complexity. Therefore, many approximation methods are proposed in the literature. In this paper, we propose methods that can compute SHAP exactly in polynomial time or even faster for SHAP definitions that satisfy our additivity and dummy assumptions (eg, kernal SHAP and baseline SHAP). We develop different strategies for models with different levels of model structure information: known functional decomposition, known order of model (defined as highest order of interaction in the model), or unknown order. For the first case, we demonstrate an additive property and a way to compute SHAP from the lower-order functional components. For the second case, we derive formulas that can compute SHAP in polynomial time. Both methods yield exact SHAP results. Finally, if even the order of model is unknown, we propose an iterative way to approximate Shapley values. The three methods we propose are computationally efficient when the order of model is not high which is typically the case in practice. We compare with sampling approach proposed in Castor & Gomez (2008) using simulation studies to demonstrate the efficacy of our proposed methods.

5.Maximum Mean Discrepancy Meets Neural Networks: The Radon-Kolmogorov-Smirnov Test

Authors:Seunghoon Paik, Michael Celentano, Alden Green, Ryan J. Tibshirani

Abstract: Maximum mean discrepancy (MMD) refers to a general class of nonparametric two-sample tests that are based on maximizing the mean difference over samples from one distribution $P$ versus another $Q$, over all choices of data transformations $f$ living in some function space $\mathcal{F}$. Inspired by recent work that connects what are known as functions of $\textit{Radon bounded variation}$ (RBV) and neural networks (Parhi and Nowak, 2021, 2023), we study the MMD defined by taking $\mathcal{F}$ to be the unit ball in the RBV space of a given smoothness order $k \geq 0$. This test, which we refer to as the $\textit{Radon-Kolmogorov-Smirnov}$ (RKS) test, can be viewed as a generalization of the well-known and classical Kolmogorov-Smirnov (KS) test to multiple dimensions and higher orders of smoothness. It is also intimately connected to neural networks: we prove that the witness in the RKS test -- the function $f$ achieving the maximum mean difference -- is always a ridge spline of degree $k$, i.e., a single neuron in a neural network. This allows us to leverage the power of modern deep learning toolkits to (approximately) optimize the criterion that underlies the RKS test. We prove that the RKS test has asymptotically full power at distinguishing any distinct pair $P \not= Q$ of distributions, derive its asymptotic null distribution, and carry out extensive experiments to elucidate the strengths and weakenesses of the RKS test versus the more traditional kernel MMD test.

6.Monotone Tree-Based GAMI Models by Adapting XGBoost

Authors:Linwei Hu, Soroush Aramideh, Jie Chen, Vijayan N. Nair

Abstract: Recent papers have used machine learning architecture to fit low-order functional ANOVA models with main effects and second-order interactions. These GAMI (GAM + Interaction) models are directly interpretable as the functional main effects and interactions can be easily plotted and visualized. Unfortunately, it is not easy to incorporate the monotonicity requirement into the existing GAMI models based on boosted trees, such as EBM (Lou et al. 2013) and GAMI-Lin-T (Hu et al. 2022). This paper considers models of the form $f(x)=\sum_{j,k}f_{j,k}(x_j, x_k)$ and develops monotone tree-based GAMI models, called monotone GAMI-Tree, by adapting the XGBoost algorithm. It is straightforward to fit a monotone model to $f(x)$ using the options in XGBoost. However, the fitted model is still a black box. We take a different approach: i) use a filtering technique to determine the important interactions, ii) fit a monotone XGBoost algorithm with the selected interactions, and finally iii) parse and purify the results to get a monotone GAMI model. Simulated datasets are used to demonstrate the behaviors of mono-GAMI-Tree and EBM, both of which use piecewise constant fits. Note that the monotonicity requirement is for the full model. Under certain situations, the main effects will also be monotone. But, as seen in the examples, the interactions will not be monotone.

1.Learning multi-modal generative models with permutation-invariant encoders and tighter variational bounds

Authors:Marcel Hirt, Domenico Campolo, Victoria Leong, Juan-Pablo Ortega

Abstract: Devising deep latent variable models for multi-modal data has been a long-standing theme in machine learning research. Multi-modal Variational Autoencoders (VAEs) have been a popular generative model class that learns latent representations which jointly explain multiple modalities. Various objective functions for such models have been suggested, often motivated as lower bounds on the multi-modal data log-likelihood or from information-theoretic considerations. In order to encode latent variables from different modality subsets, Product-of-Experts (PoE) or Mixture-of-Experts (MoE) aggregation schemes have been routinely used and shown to yield different trade-offs, for instance, regarding their generative quality or consistency across multiple modalities. In this work, we consider a variational bound that can tightly lower bound the data log-likelihood. We develop more flexible aggregation schemes that generalise PoE or MoE approaches by combining encoded features from different modalities based on permutation-invariant neural networks. Our numerical experiments illustrate trade-offs for multi-modal variational bounds and various aggregation schemes. We show that tighter variational bounds and more flexible aggregation models can become beneficial when one wants to approximate the true joint distribution over observed modalities and latent variables in identifiable models.

2.Interactive and Concentrated Differential Privacy for Bandits

Authors:Achraf Azize, Debabrota Basu

Abstract: Bandits play a crucial role in interactive learning schemes and modern recommender systems. However, these systems often rely on sensitive user data, making privacy a critical concern. This paper investigates privacy in bandits with a trusted centralized decision-maker through the lens of interactive Differential Privacy (DP). While bandits under pure $\epsilon$-global DP have been well-studied, we contribute to the understanding of bandits under zero Concentrated DP (zCDP). We provide minimax and problem-dependent lower bounds on regret for finite-armed and linear bandits, which quantify the cost of $\rho$-global zCDP in these settings. These lower bounds reveal two hardness regimes based on the privacy budget $\rho$ and suggest that $\rho$-global zCDP incurs less regret than pure $\epsilon$-global DP. We propose two $\rho$-global zCDP bandit algorithms, AdaC-UCB and AdaC-GOPE, for finite-armed and linear bandits respectively. Both algorithms use a common recipe of Gaussian mechanism and adaptive episodes. We analyze the regret of these algorithms to show that AdaC-UCB achieves the problem-dependent regret lower bound up to multiplicative constants, while AdaC-GOPE achieves the minimax regret lower bound up to poly-logarithmic factors. Finally, we provide experimental validation of our theoretical results under different settings.

3.Interpretation of High-Dimensional Linear Regression: Effects of Nullspace and Regularization Demonstrated on Battery Data

Authors:Joachim Schaeffer, Eric Lenz, William C. Chueh, Martin Z. Bazant, Rolf Findeisen, Richard D. Braatz

Abstract: High-dimensional linear regression is important in many scientific fields. This article considers discrete measured data of underlying smooth latent processes, as is often obtained from chemical or biological systems. Interpretation in high dimensions is challenging because the nullspace and its interplay with regularization shapes regression coefficients. The data's nullspace contains all coefficients that satisfy $\mathbf{Xw}=\mathbf{0}$, thus allowing very different coefficients to yield identical predictions. We developed an optimization formulation to compare regression coefficients and coefficients obtained by physical engineering knowledge to understand which part of the coefficient differences are close to the nullspace. This nullspace method is tested on a synthetic example and lithium-ion battery data. The case studies show that regularization and z-scoring are design choices that, if chosen corresponding to prior physical knowledge, lead to interpretable regression results. Otherwise, the combination of the nullspace and regularization hinders interpretability and can make it impossible to obtain regression coefficients close to the true coefficients when there is a true underlying linear model. Furthermore, we demonstrate that regression methods that do not produce coefficients orthogonal to the nullspace, such as fused lasso, can improve interpretability. In conclusion, the insights gained from the nullspace perspective help to make informed design choices for building regression models on high-dimensional data and reasoning about potential underlying linear models, which are important for system optimization and improving scientific understanding.

4.Mechanism of feature learning in convolutional neural networks

Authors:Daniel Beaglehole, Adityanarayanan Radhakrishnan, Parthe Pandit, Mikhail Belkin

Abstract: Understanding the mechanism of how convolutional neural networks learn features from image data is a fundamental problem in machine learning and computer vision. In this work, we identify such a mechanism. We posit the Convolutional Neural Feature Ansatz, which states that covariances of filters in any convolutional layer are proportional to the average gradient outer product (AGOP) taken with respect to patches of the input to that layer. We present extensive empirical evidence for our ansatz, including identifying high correlation between covariances of filters and patch-based AGOPs for convolutional layers in standard neural architectures, such as AlexNet, VGG, and ResNets pre-trained on ImageNet. We also provide supporting theoretical evidence. We then demonstrate the generality of our result by using the patch-based AGOP to enable deep feature learning in convolutional kernel machines. We refer to the resulting algorithm as (Deep) ConvRFM and show that our algorithm recovers similar features to deep convolutional networks including the notable emergence of edge detectors. Moreover, we find that Deep ConvRFM overcomes previously identified limitations of convolutional kernels, such as their inability to adapt to local signals in images and, as a result, leads to sizable performance improvement over fixed convolutional kernels.

1.Branches of a Tree: Taking Derivatives of Programs with Discrete and Branching Randomness in High Energy Physics

Authors:Michael Kagan, Lukas Heinrich

Abstract: We propose to apply several gradient estimation techniques to enable the differentiation of programs with discrete randomness in High Energy Physics. Such programs are common in High Energy Physics due to the presence of branching processes and clustering-based analysis. Thus differentiating such programs can open the way for gradient based optimization in the context of detector design optimization, simulator tuning, or data analysis and reconstruction optimization. We discuss several possible gradient estimation strategies, including the recent Stochastic AD method, and compare them in simplified detector design experiments. In doing so we develop, to the best of our knowledge, the first fully differentiable branching program.

2.Everything, Everywhere All in One Evaluation: Using Multiverse Analysis to Evaluate the Influence of Model Design Decisions on Algorithmic Fairness

Authors:Jan Simson, Florian Pfisterer, Christoph Kern

Abstract: A vast number of systems across the world use algorithmic decision making (ADM) to (partially) automate decisions that have previously been made by humans. When designed well, these systems promise more objective decisions while saving large amounts of resources and freeing up human time. However, when ADM systems are not designed well, they can lead to unfair decisions which discriminate against societal groups. The downstream effects of ADMs critically depend on the decisions made during the systems' design and implementation, as biases in data can be mitigated or reinforced along the modeling pipeline. Many of these design decisions are made implicitly, without knowing exactly how they will influence the final system. It is therefore important to make explicit the decisions made during the design of ADM systems and understand how these decisions affect the fairness of the resulting system. To study this issue, we draw on insights from the field of psychology and introduce the method of multiverse analysis for algorithmic fairness. In our proposed method, we turn implicit design decisions into explicit ones and demonstrate their fairness implications. By combining decisions, we create a grid of all possible "universes" of decision combinations. For each of these universes, we compute metrics of fairness and performance. Using the resulting dataset, one can see how and which decisions impact fairness. We demonstrate how multiverse analyses can be used to better understand variability and robustness of algorithmic fairness using an exemplary case study of predicting public health coverage of vulnerable populations for potential interventions. Our results illustrate how decisions during the design of a machine learning system can have surprising effects on its fairness and how to detect these effects using multiverse analysis.

3.Information Theoretically Optimal Sample Complexity of Learning Dynamical Directed Acyclic Graphs

Authors:Mishfad Shaikh Veedu, Deepjyoti Deka, Murti V. Salapaka

Abstract: In this article, the optimal sample complexity of learning the underlying interaction/dependencies of a Linear Dynamical System (LDS) over a Directed Acyclic Graph (DAG) is studied. The sample complexity of learning a DAG's structure is well-studied for static systems, where the samples of nodal states are independent and identically distributed (i.i.d.). However, such a study is less explored for DAGs with dynamical systems, where the nodal states are temporally correlated. We call such a DAG underlying an LDS as \emph{dynamical} DAG (DDAG). In particular, we consider a DDAG where the nodal dynamics are driven by unobserved exogenous noise sources that are wide-sense stationary (WSS) in time but are mutually uncorrelated, and have the same {power spectral density (PSD)}. Inspired by the static settings, a metric and an algorithm based on the PSD matrix of the observed time series are proposed to reconstruct the DDAG. The equal noise PSD assumption can be relaxed such that identifiability conditions for DDAG reconstruction are not violated. For the LDS with WSS (sub) Gaussian exogenous noise sources, it is shown that the optimal sample complexity (or length of state trajectory) needed to learn the DDAG is $n=\Theta(q\log(p/q))$, where $p$ is the number of nodes and $q$ is the maximum number of parents per node. To prove the sample complexity upper bound, a concentration bound for the PSD estimation is derived, under two different sampling strategies. A matching min-max lower bound using generalized Fano's inequality also is provided, thus showing the order optimality of the proposed algorithm.

1.Adaptive Lasso, Transfer Lasso, and Beyond: An Asymptotic Perspective

Authors:Masaaki Takada, Hironori Fujisawa

Abstract: This paper presents a comprehensive exploration of the theoretical properties inherent in the Adaptive Lasso and the Transfer Lasso. The Adaptive Lasso, a well-established method, employs regularization divided by initial estimators and is characterized by asymptotic normality and variable selection consistency. In contrast, the recently proposed Transfer Lasso employs regularization subtracted by initial estimators with the demonstrated capacity to curtail non-asymptotic estimation errors. A pivotal question thus emerges: Given the distinct ways the Adaptive Lasso and the Transfer Lasso employ initial estimators, what benefits or drawbacks does this disparity confer upon each method? This paper conducts a theoretical examination of the asymptotic properties of the Transfer Lasso, thereby elucidating its differentiation from the Adaptive Lasso. Informed by the findings of this analysis, we introduce a novel method, one that amalgamates the strengths and compensates for the weaknesses of both methods. The paper concludes with validations of our theory and comparisons of the methods via simulation experiments.

2.PAVI: Plate-Amortized Variational Inference

Authors:Louis Rouillard, Alexandre Le Bris, Thomas Moreau, Demian Wassermann

Abstract: Given observed data and a probabilistic generative model, Bayesian inference searches for the distribution of the model's parameters that could have yielded the data. Inference is challenging for large population studies where millions of measurements are performed over a cohort of hundreds of subjects, resulting in a massive parameter space. This large cardinality renders off-the-shelf Variational Inference (VI) computationally impractical. In this work, we design structured VI families that efficiently tackle large population studies. Our main idea is to share the parameterization and learning across the different i.i.d. variables in a generative model, symbolized by the model's \textit{plates}. We name this concept \textit{plate amortization}. Contrary to off-the-shelf stochastic VI, which slows down inference, plate amortization results in orders of magnitude faster to train variational distributions. Applied to large-scale hierarchical problems, PAVI yields expressive, parsimoniously parameterized VI with an affordable training time. This faster convergence effectively unlocks inference in those large regimes. We illustrate the practical utility of PAVI through a challenging Neuroimaging example featuring 400 million latent parameters, demonstrating a significant step towards scalable and expressive Variational Inference.

3.A Parameter-Free Two-Bit Covariance Estimator with Improved Operator Norm Error Rate

Authors:Junren Chen, Michael K. Ng

Abstract: A covariance matrix estimator using two bits per entry was recently developed by Dirksen, Maly and Rauhut [Annals of Statistics, 50(6), pp. 3538-3562]. The estimator achieves near minimax rate for general sub-Gaussian distributions, but also suffers from two downsides: theoretically, there is an essential gap on operator norm error between their estimator and sample covariance when the diagonal of the covariance matrix is dominated by only a few entries; practically, its performance heavily relies on the dithering scale, which needs to be tuned according to some unknown parameters. In this work, we propose a new 2-bit covariance matrix estimator that simultaneously addresses both issues. Unlike the sign quantizer associated with uniform dither in Dirksen et al., we adopt a triangular dither prior to a 2-bit quantizer inspired by the multi-bit uniform quantizer. By employing dithering scales varying across entries, our estimator enjoys an improved operator norm error rate that depends on the effective rank of the underlying covariance matrix rather than the ambient dimension, thus closing the theoretical gap. Moreover, our proposed method eliminates the need of any tuning parameter, as the dithering scales are entirely determined by the data. Experimental results under Gaussian samples are provided to showcase the impressive numerical performance of our estimator. Remarkably, by halving the dithering scales, our estimator oftentimes achieves operator norm errors less than twice of the errors of sample covariance.

1.Multi-Response Heteroscedastic Gaussian Process Models and Their Inference

Authors:Taehee Lee, Jun S. Liu

Abstract: Despite the widespread utilization of Gaussian process models for versatile nonparametric modeling, they exhibit limitations in effectively capturing abrupt changes in function smoothness and accommodating relationships with heteroscedastic errors. Addressing these shortcomings, the heteroscedastic Gaussian process (HeGP) regression seeks to introduce flexibility by acknowledging the variability of residual variances across covariates in the regression model. In this work, we extend the HeGP concept, expanding its scope beyond regression tasks to encompass classification and state-space models. To achieve this, we propose a novel framework where the Gaussian process is coupled with a covariate-induced precision matrix process, adopting a mixture formulation. This approach enables the modeling of heteroscedastic covariance functions across covariates. To mitigate the computational challenges posed by sampling, we employ variational inference to approximate the posterior and facilitate posterior predictive modeling. Additionally, our training process leverages an EM algorithm featuring closed-form M-step updates to efficiently evaluate the heteroscedastic covariance function. A notable feature of our model is its consistent performance on multivariate responses, accommodating various types (continuous or categorical) seamlessly. Through a combination of simulations and real-world applications in climatology, we illustrate the model's prowess and advantages. By overcoming the limitations of traditional Gaussian process models, our proposed framework offers a robust and versatile tool for a wide array of applications.

1.Buy when? Survival machine learning model comparison for purchase timing

Authors:Diego Vallarino

Abstract: The value of raw data is unlocked by converting it into information and knowledge that drives decision-making. Machine Learning (ML) algorithms are capable of analysing large datasets and making accurate predictions. Market segmentation, client lifetime value, and marketing techniques have all made use of machine learning. This article examines marketing machine learning techniques such as Support Vector Machines, Genetic Algorithms, Deep Learning, and K-Means. ML is used to analyse consumer behaviour, propose items, and make other customer choices about whether or not to purchase a product or service, but it is seldom used to predict when a person will buy a product or a basket of products. In this paper, the survival models Kernel SVM, DeepSurv, Survival Random Forest, and MTLR are examined to predict tine-purchase individual decisions. Gender, Income, Location, PurchaseHistory, OnlineBehavior, Interests, PromotionsDiscounts and CustomerExperience all have an influence on purchasing time, according to the analysis. The study shows that the DeepSurv model predicted purchase completion the best. These insights assist marketers in increasing conversion rates.

2.Biclustering Methods via Sparse Penalty

Authors:Jiqiang Wang

Abstract: In this paper, we first reviewed several biclustering methods that are used to identify the most significant clusters in gene expression data. Here we mainly focused on the SSVD(sparse SVD) method and tried a new sparse penalty named "Prenet penalty" which has been used only in factor analysis to gain sparsity. Then in the simulation study, we tried different types of generated datasets (with different sparsity and dimension) and tried 1-layer approximation then for k-layers which shows the mixed Prenet penalty is very effective for non-overlapped data. Finally, we used some real gene expression data to show the behavior of our methods.

3.Some issues in robust clustering

Authors:Christian Hennig

Abstract: Some key issues in robust clustering are discussed with focus on Gaussian mixture model based clustering, namely the formal definition of outliers, ambiguity between groups of outliers and clusters, the interaction between robust clustering and the estimation of the number of clusters, the essential dependence of (not only) robust clustering on tuning decisions, and shortcomings of existing measurements of cluster stability when it comes to outliers.

4.Diversified Ensemble of Independent Sub-Networks for Robust Self-Supervised Representation Learning

Authors:Amirhossein Vahidi, Lisa Wimmer, Hüseyin Anil Gündüz, Bernd Bischl, Eyke Hüllermeier, Mina Rezaei

Abstract: Ensembling a neural network is a widely recognized approach to enhance model performance, estimate uncertainty, and improve robustness in deep supervised learning. However, deep ensembles often come with high computational costs and memory demands. In addition, the efficiency of a deep ensemble is related to diversity among the ensemble members which is challenging for large, over-parameterized deep neural networks. Moreover, ensemble learning has not yet seen such widespread adoption, and it remains a challenging endeavor for self-supervised or unsupervised representation learning. Motivated by these challenges, we present a novel self-supervised training regime that leverages an ensemble of independent sub-networks, complemented by a new loss function designed to encourage diversity. Our method efficiently builds a sub-model ensemble with high diversity, leading to well-calibrated estimates of model uncertainty, all achieved with minimal computational overhead compared to traditional deep self-supervised ensembles. To evaluate the effectiveness of our approach, we conducted extensive experiments across various tasks, including in-distribution generalization, out-of-distribution detection, dataset corruption, and semi-supervised settings. The results demonstrate that our method significantly improves prediction reliability. Our approach not only achieves excellent accuracy but also enhances calibration, surpassing baseline performance across a wide range of self-supervised architectures in computer vision, natural language processing, and genomics data.

1.A topological model for partial equivariance in deep learning and data analysis

Authors:Lucia Ferrari, Patrizio Frosini, Nicola Quercioli, Francesca Tombari

Abstract: In this article, we propose a topological model to encode partial equivariance in neural networks. To this end, we introduce a class of operators, called P-GENEOs, that change data expressed by measurements, respecting the action of certain sets of transformations, in a non-expansive way. If the set of transformations acting is a group, then we obtain the so-called GENEOs. We then study the spaces of measurements, whose domains are subject to the action of certain self-maps, and the space of P-GENEOs between these spaces. We define pseudo-metrics on them and show some properties of the resulting spaces. In particular, we show how such spaces have convenient approximation and convexity properties.

2.Six Lectures on Linearized Neural Networks

Authors:Theodor Misiakiewicz, Andrea Montanari

Abstract: In these six lectures, we examine what can be learnt about the behavior of multi-layer neural networks from the analysis of linear models. We first recall the correspondence between neural networks and linear models via the so-called lazy regime. We then review four models for linearized neural networks: linear regression with concentrated features, kernel ridge regression, random feature model and neural tangent model. Finally, we highlight the limitations of the linear theory and discuss how other approaches can overcome them.

3.Gotta match 'em all: Solution diversification in graph matching matched filters

Authors:Zhirui Li, Ben Johnson, Daniel L. Sussman, Carey E. Priebe, Vince Lyzinski

Abstract: We present a novel approach for finding multiple noisily embedded template graphs in a very large background graph. Our method builds upon the graph-matching-matched-filter technique proposed in Sussman et al., with the discovery of multiple diverse matchings being achieved by iteratively penalizing a suitable node-pair similarity matrix in the matched filter algorithm. In addition, we propose algorithmic speed-ups that greatly enhance the scalability of our matched-filter approach. We present theoretical justification of our methodology in the setting of correlated Erdos-Renyi graphs, showing its ability to sequentially discover multiple templates under mild model conditions. We additionally demonstrate our method's utility via extensive experiments both using simulated models and real-world dataset, include human brain connectomes and a large transactional knowledge base.

1.A Greedy Approach for Offering to Telecom Subscribers

Authors:Piyush Kanti Bhunre, Tanmay Sen, Arijit Sarkar

Abstract: Customer retention or churn prevention is a challenging task of a telecom operator. One of the effective approaches is to offer some attractive incentive or additional services or money to the subscribers for keeping them engaged and make sure they stay in the operator's network for longer time. Often, operators allocate certain amount of monetary budget to carry out the offer campaign. The difficult part of this campaign is the selection of a set of customers from a large subscriber-base and deciding the amount that should be offered to an individual so that operator's objective is achieved. There may be multiple objectives (e.g., maximizing revenue, minimizing number of churns) for selection of subscriber and selection of an offer to the selected subscriber. Apart from monetary benefit, offers may include additional data, SMS, hots-spot tethering, and many more. This problem is known as offer optimization. In this paper, we propose a novel combinatorial algorithm for solving offer optimization under heterogeneous offers by maximizing expected revenue under the scenario of subscriber churn, which is, in general, seen in telecom domain. The proposed algorithm is efficient and accurate even for a very large subscriber-base.

1.On Uniformly Optimal Algorithms for Best Arm Identification in Two-Armed Bandits with Fixed Budget

Authors:Po-An Wang, Kaito Ariu, Alexandre Proutiere

Abstract: We study the problem of best-arm identification with fixed budget in stochastic two-arm bandits with Bernoulli rewards. We prove that surprisingly, there is no algorithm that (i) performs as well as the algorithm sampling each arm equally (this algorithm is referred to as the {\it uniform sampling} algorithm) on all instances, and that (ii) strictly outperforms this algorithm on at least one instance. In short, there is no algorithm better than the uniform sampling algorithm. Towards this result, we introduce the natural class of {\it consistent} and {\it stable} algorithms, and show that any algorithm that performs as well as the uniform sampling algorithm on all instances belongs to this class. The proof is completed by deriving a lower bound on the error rate satisfied by any consistent and stable algorithm, and by showing that the uniform sampling algorithm matches this lower bound. Our results provide a solution to the two open problems presented in \cite{qin2022open}.


Authors:Bin Zhu, Yijie Shi

Abstract: This paper presents a Multiple Kernel Learning (abbreviated as MKL) framework for the Support Vector Machine (SVM) with the $(0, 1)$ loss function. Some first-order optimality conditions are given and then exploited to develop a fast ADMM solver to deal with the nonconvex and nonsmooth optimization problem. Extensive numerical experiments on synthetic and real datasets show that the performance of our MKL-$L_{0/1}$-SVM is comparable with the one of the leading approaches called SimpleMKL developed by Rakotomamonjy, Bach, Canu, and Grandvalet [Journal of Machine Learning Research, vol. 9, pp. 2491-2521, 2008].

3.Quantifying degeneracy in singular models via the learning coefficient

Authors:Edmund Lau, Daniel Murfet, Susan Wei

Abstract: Deep neural networks (DNN) are singular statistical models which exhibit complex degeneracies. In this work, we illustrate how a quantity known as the \emph{learning coefficient} introduced in singular learning theory quantifies precisely the degree of degeneracy in deep neural networks. Importantly, we will demonstrate that degeneracy in DNN cannot be accounted for by simply counting the number of "flat" directions. We propose a computationally scalable approximation of a localized version of the learning coefficient using stochastic gradient Langevin dynamics. To validate our approach, we demonstrate its accuracy in low-dimensional models with known theoretical values. Importantly, the local learning coefficient can correctly recover the ordering of degeneracy between various parameter regions of interest. An experiment on MNIST shows the local learning coefficient can reveal the inductive bias of stochastic opitmizers for more or less degenerate critical points.

1.Interpretable Distribution-Invariant Fairness Measures for Continuous Scores

Authors:Ann-Kristin Becker, Oana Dumitrasc, Klaus Broelemann

Abstract: Measures of algorithmic fairness are usually discussed in the context of binary decisions. We extend the approach to continuous scores. So far, ROC-based measures have mainly been suggested for this purpose. Other existing methods depend heavily on the distribution of scores, are unsuitable for ranking tasks, or their effect sizes are not interpretable. Here, we propose a distributionally invariant version of fairness measures for continuous scores with a reasonable interpretation based on the Wasserstein distance. Our measures are easily computable and well suited for quantifying and interpreting the strength of group disparities as well as for comparing biases across different models, datasets, or time points. We derive a link between the different families of existing fairness measures for scores and show that the proposed distributionally invariant fairness measures outperform ROC-based fairness measures because they are more explicit and can quantify significant biases that ROC-based fairness measures miss. Finally, we demonstrate their effectiveness through experiments on the most commonly used fairness benchmark datasets.

2.Tensor Regression

Authors:Jiani Liu, Ce Zhu, Zhen Long, Yipeng Liu

Abstract: Regression analysis is a key area of interest in the field of data analysis and machine learning which is devoted to exploring the dependencies between variables, often using vectors. The emergence of high dimensional data in technologies such as neuroimaging, computer vision, climatology and social networks, has brought challenges to traditional data representation methods. Tensors, as high dimensional extensions of vectors, are considered as natural representations of high dimensional data. In this book, the authors provide a systematic study and analysis of tensor-based regression models and their applications in recent years. It groups and illustrates the existing tensor-based regression methods and covers the basics, core ideas, and theoretical characteristics of most tensor-based regression methods. In addition, readers can learn how to use existing tensor-based regression methods to solve specific regression tasks with multiway data, what datasets can be selected, and what software packages are available to start related work as soon as possible. Tensor Regression is the first thorough overview of the fundamentals, motivations, popular algorithms, strategies for efficient implementation, related applications, available datasets, and software resources for tensor-based regression analysis. It is essential reading for all students, researchers and practitioners of working on high dimensional data.

1.Analyzing Complex Systems with Cascades Using Continuous-Time Bayesian Networks

Authors:Alessandro Bregoli, Karin Rathsman, Marco Scutari, Fabio Stella, Søren Wengel Mogensen

Abstract: Interacting systems of events may exhibit cascading behavior where events tend to be temporally clustered. While the cascades themselves may be obvious from the data, it is important to understand which states of the system trigger them. For this purpose, we propose a modeling framework based on continuous-time Bayesian networks (CTBNs) to analyze cascading behavior in complex systems. This framework allows us to describe how events propagate through the system and to identify likely sentry states, that is, system states that may lead to imminent cascading behavior. Moreover, CTBNs have a simple graphical representation and provide interpretable outputs, both of which are important when communicating with domain experts. We also develop new methods for knowledge extraction from CTBNs and we apply the proposed methodology to a data set of alarms in a large industrial system.

1.Path Signatures for Seizure Forecasting

Authors:Jonas F. Haderlein, Andre D. H. Peterson, Parvin Zarei Eskikand, Mark J. Cook, Anthony N. Burkitt, Iven M. Y. Mareels, David B. Grayden

Abstract: Forecasting the state of a system from an observed time series is the subject of research in many domains, such as computational neuroscience. Here, the prediction of epileptic seizures from brain measurements is an unresolved problem. There are neither complete models describing underlying brain dynamics, nor do individual patients exhibit a single seizure onset pattern, which complicates the development of a `one-size-fits-all' solution. Based on a longitudinal patient data set, we address the automated discovery and quantification of statistical features (biomarkers) that can be used to forecast seizures in a patient-specific way. We use existing and novel feature extraction algorithms, in particular the path signature, a recent development in time series analysis. Of particular interest is how this set of complex, nonlinear features performs compared to simpler, linear features on this task. Our inference is based on statistical classification algorithms with in-built subset selection to discern time series with and without an impending seizure while selecting only a small number of relevant features. This study may be seen as a step towards a generalisable pattern recognition pipeline for time series in a broader context.

2.Noise Sensitivity and Stability of Deep Neural Networks for Binary Classification

Authors:Johan Jonasson, Jeffrey E. Steif, Olof Zetterqvist

Abstract: A first step is taken towards understanding often observed non-robustness phenomena of deep neural net (DNN) classifiers. This is done from the perspective of Boolean functions by asking if certain sequences of Boolean functions represented by common DNN models are noise sensitive or noise stable, concepts defined in the Boolean function literature. Due to the natural randomness in DNN models, these concepts are extended to annealed and quenched versions. Here we sort out the relation between these definitions and investigate the properties of two standard DNN architectures, the fully connected and convolutional models, when initiated with Gaussian weights.

3.Reduced Order Modeling of a MOOSE-based Advanced Manufacturing Model with Operator Learning

Authors:Mahmoud Yaseen, Dewen Yushu, Peter German, Xu Wu

Abstract: Advanced Manufacturing (AM) has gained significant interest in the nuclear community for its potential application on nuclear materials. One challenge is to obtain desired material properties via controlling the manufacturing process during runtime. Intelligent AM based on deep reinforcement learning (DRL) relies on an automated process-level control mechanism to generate optimal design variables and adaptive system settings for improved end-product properties. A high-fidelity thermo-mechanical model for direct energy deposition has recently been developed within the MOOSE framework at the Idaho National Laboratory (INL). The goal of this work is to develop an accurate and fast-running reduced order model (ROM) for this MOOSE-based AM model that can be used in a DRL-based process control and optimization method. Operator learning (OL)-based methods will be employed due to their capability to learn a family of differential equations, in this work, produced by changing process variables in the Gaussian point heat source for the laser. We will develop OL-based ROM using Fourier neural operator, and perform a benchmark comparison of its performance with a conventional deep neural network-based ROM.

4.A Two-Part Machine Learning Approach to Characterizing Network Interference in A/B Testing

Authors:Yuan Yuan, Kristen M. Altenburger

Abstract: The reliability of controlled experiments, or "A/B tests," can often be compromised due to the phenomenon of network interference, wherein the outcome for one unit is influenced by other units. To tackle this challenge, we propose a machine learning-based method to identify and characterize heterogeneous network interference. Our approach accounts for latent complex network structures and automates the task of "exposure mapping'' determination, which addresses the two major limitations in the existing literature. We introduce "causal network motifs'' and employ transparent machine learning models to establish the most suitable exposure mapping that reflects underlying network interference patterns. Our method's efficacy has been validated through simulations on two synthetic experiments and a real-world, large-scale test involving 1-2 million Instagram users, outperforming conventional methods such as design-based cluster randomization and analysis-based neighborhood exposure mapping. Overall, our approach not only offers a comprehensive, automated solution for managing network interference and improving the precision of A/B testing results, but it also sheds light on users' mutual influence and aids in the refinement of marketing strategies.

1.Kernel-Based Tests for Likelihood-Free Hypothesis Testing

Authors:Patrik Róbert Gerber, Tianze Jiang, Yury Polyanskiy, Rui Sun

Abstract: Given $n$ observations from two balanced classes, consider the task of labeling an additional $m$ inputs that are known to all belong to \emph{one} of the two classes. Special cases of this problem are well-known: with complete knowledge of class distributions ($n=\infty$) the problem is solved optimally by the likelihood-ratio test; when $m=1$ it corresponds to binary classification; and when $m\approx n$ it is equivalent to two-sample testing. The intermediate settings occur in the field of likelihood-free inference, where labeled samples are obtained by running forward simulations and the unlabeled sample is collected experimentally. In recent work it was discovered that there is a fundamental trade-off between $m$ and $n$: increasing the data sample $m$ reduces the amount $n$ of training/simulation data needed. In this work we (a) introduce a generalization where unlabeled samples come from a mixture of the two classes -- a case often encountered in practice; (b) study the minimax sample complexity for non-parametric classes of densities under \textit{maximum mean discrepancy} (MMD) separation; and (c) investigate the empirical performance of kernels parameterized by neural networks on two tasks: detection of the Higgs boson and detection of planted DDPM generated images amidst CIFAR-10 images. For both problems we confirm the existence of the theoretically predicted asymmetric $m$ vs $n$ trade-off.

2.A comprehensive study of spike and slab shrinkage priors for structurally sparse Bayesian neural networks

Authors:Sanket Jantre, Shrijita Bhattacharya, Tapabrata Maiti

Abstract: Network complexity and computational efficiency have become increasingly significant aspects of deep learning. Sparse deep learning addresses these challenges by recovering a sparse representation of the underlying target function by reducing heavily over-parameterized deep neural networks. Specifically, deep neural architectures compressed via structured sparsity (e.g. node sparsity) provide low latency inference, higher data throughput, and reduced energy consumption. In this paper, we explore two well-established shrinkage techniques, Lasso and Horseshoe, for model compression in Bayesian neural networks. To this end, we propose structurally sparse Bayesian neural networks which systematically prune excessive nodes with (i) Spike-and-Slab Group Lasso (SS-GL), and (ii) Spike-and-Slab Group Horseshoe (SS-GHS) priors, and develop computationally tractable variational inference including continuous relaxation of Bernoulli variables. We establish the contraction rates of the variational posterior of our proposed models as a function of the network topology, layer-wise node cardinalities, and bounds on the network weights. We empirically demonstrate the competitive performance of our models compared to the baseline models in prediction accuracy, model compression, and inference latency.

3.Multi-fidelity Fourier Neural Operator for Fast Modeling of Large-Scale Geological Carbon Storage

Authors:Hewei Tang1, Qingkai Kong1, Joseph P. Morris1

Abstract: Deep learning-based surrogate models have been widely applied in geological carbon storage (GCS) problems to accelerate the prediction of reservoir pressure and CO2 plume migration. Large amounts of data from physics-based numerical simulators are required to train a model to accurately predict the complex physical behaviors associated with this process. In practice, the available training data are always limited in large-scale 3D problems due to the high computational cost. Therefore, we propose to use a multi-fidelity Fourier Neural Operator to solve large-scale GCS problems with more affordable multi-fidelity training datasets. The Fourier Neural Operator has a desirable grid-invariant property, which simplifies the transfer learning procedure between datasets with different discretization. We first test the model efficacy on a GCS reservoir model being discretized into 110k grid cells. The multi-fidelity model can predict with accuracy comparable to a high-fidelity model trained with the same amount of high-fidelity data with 81% less data generation costs. We further test the generalizability of the multi-fidelity model on a same reservoir model with a finer discretization of 1 million grid cells. This case was made more challenging by employing high-fidelity and low-fidelity datasets generated by different geostatistical models and reservoir simulators. We observe that the multi-fidelity FNO model can predict pressure fields with reasonable accuracy even when the high-fidelity data are extremely limited.

4.RTB Formulation Using Point Process

Authors:Seong Jin Lee, Bumsik Kim

Abstract: We propose a general stochastic framework for modelling repeated auctions in the Real Time Bidding (RTB) ecosystem using point processes. The flexibility of the framework allows a variety of auction scenarios including configuration of information provided to player, determination of auction winner and quantification of utility gained from each auctions. We propose theoretical results on how this formulation of process can be approximated to a Poisson point process, which enables the analyzer to take advantage of well-established properties. Under this framework, we specify the player's optimal strategy under various scenarios. We also emphasize that it is critical to consider the joint distribution of utility and market condition instead of estimating the marginal distributions independently.

1.Two Phases of Scaling Laws for Nearest Neighbor Classifiers

Authors:Pengkun Yang, Jingzhao Zhang

Abstract: A scaling law refers to the observation that the test performance of a model improves as the number of training data increases. A fast scaling law implies that one can solve machine learning problems by simply boosting the data and the model sizes. Yet, in many cases, the benefit of adding more data can be negligible. In this work, we study the rate of scaling laws of nearest neighbor classifiers. We show that a scaling law can have two phases: in the first phase, the generalization error depends polynomially on the data dimension and decreases fast; whereas in the second phase, the error depends exponentially on the data dimension and decreases slowly. Our analysis highlights the complexity of the data distribution in determining the generalization error. When the data distributes benignly, our result suggests that nearest neighbor classifier can achieve a generalization error that depends polynomially, instead of exponentially, on the data dimension.

2.Warped geometric information on the optimisation of Euclidean functions

Authors:Marcelo Hartmann, Bernardo Williams, Hanlin Yu, Mark Girolami, Alessandro Barp, Arto Klami

Abstract: We consider the fundamental task of optimizing a real-valued function defined in a potentially high-dimensional Euclidean space, such as the loss function in many machine-learning tasks or the logarithm of the probability distribution in statistical inference. We use the warped Riemannian geometry notions to redefine the optimisation problem of a function on Euclidean space to a Riemannian manifold with a warped metric, and then find the function's optimum along this manifold. The warped metric chosen for the search domain induces a computational friendly metric-tensor for which optimal search directions associate with geodesic curves on the manifold becomes easier to compute. Performing optimization along geodesics is known to be generally infeasible, yet we show that in this specific manifold we can analytically derive Taylor approximations up to third-order. In general these approximations to the geodesic curve will not lie on the manifold, however we construct suitable retraction maps to pull them back onto the manifold. Therefore, we can efficiently optimize along the approximate geodesic curves. We cover the related theory, describe a practical optimization algorithm and empirically evaluate it on a collection of challenging optimisation benchmarks. Our proposed algorithm, using third-order approximation of geodesics, outperforms standard Euclidean gradient-based counterparts in term of number of iterations until convergence and an alternative method for Hessian-based optimisation routines.

3.Continuous Sweep: an improved, binary quantifier

Authors:Kevin Kloos, Julian D. Karch, Quinten A. Meertens, Mark de Rooij

Abstract: Quantification is a supervised machine learning task, focused on estimating the class prevalence of a dataset rather than labeling its individual observations. We introduce Continuous Sweep, a new parametric binary quantifier inspired by the well-performing Median Sweep. Median Sweep is currently one of the best binary quantifiers, but we have changed this quantifier on three points, namely 1) using parametric class distributions instead of empirical distributions, 2) optimizing decision boundaries instead of applying discrete decision rules, and 3) calculating the mean instead of the median. We derive analytic expressions for the bias and variance of Continuous Sweep under general model assumptions. This is one of the first theoretical contributions in the field of quantification learning. Moreover, these derivations enable us to find the optimal decision boundaries. Finally, our simulation study shows that Continuous Sweep outperforms Median Sweep in a wide range of situations.

4.Eliciting Risk Aversion with Inverse Reinforcement Learning via Interactive Questioning

Authors:Ziteng Cheng, Anthony Coache, Sebastian Jaimungal

Abstract: This paper proposes a novel framework for identifying an agent's risk aversion using interactive questioning. Our study is conducted in two scenarios: a one-period case and an infinite horizon case. In the one-period case, we assume that the agent's risk aversion is characterized by a cost function of the state and a distortion risk measure. In the infinite horizon case, we model risk aversion with an additional component, a discount factor. Assuming the access to a finite set of candidates containing the agent's true risk aversion, we show that asking the agent to demonstrate her optimal policies in various environment, which may depend on their previous answers, is an effective means of identifying the agent's risk aversion. Specifically, we prove that the agent's risk aversion can be identified as the number of questions tends to infinity, and the questions are randomly designed. We also develop an algorithm for designing optimal questions and provide empirical evidence that our method learns risk aversion significantly faster than randomly designed questions in simulations. Our framework has important applications in robo-advising and provides a new approach for identifying an agent's risk preferences.

1.SciRE-Solver: Efficient Sampling of Diffusion Probabilistic Models by Score-integrand Solver with Recursive Derivative Estimation

Authors:Shigui Li, Wei Chen, Delu Zeng

Abstract: Diffusion probabilistic models (DPMs) are a powerful class of generative models known for their ability to generate high-fidelity image samples. A major challenge in the implementation of DPMs is the slow sampling process. In this work, we bring a high-efficiency sampler for DPMs. Specifically, we propose a score-based exact solution paradigm for the diffusion ODEs corresponding to the sampling process of DPMs, which introduces a new perspective on developing numerical algorithms for solving diffusion ODEs. To achieve an efficient sampler, we propose a recursive derivative estimation (RDE) method to reduce the estimation error. With our proposed solution paradigm and RDE method, we propose the score-integrand solver with the convergence order guarantee as efficient solver (SciRE-Solver) for solving diffusion ODEs. The SciRE-Solver attains state-of-the-art (SOTA) sampling performance with a limited number of score function evaluations (NFE) on both discrete-time and continuous-time DPMs in comparison to existing training-free sampling algorithms. Such as, we achieve $3.48$ FID with $12$ NFE and $2.42$ FID with $20$ NFE for continuous-time DPMs on CIFAR10, respectively. Different from other samplers, SciRE-Solver has the promising potential to surpass the FIDs achieved in the original papers of some pre-trained models with just fewer NFEs. For example, we reach SOTA value of $2.40$ FID with $100$ NFE for continuous-time DPM and of $3.15$ FID with $84$ NFE for discrete-time DPM on CIFAR-10, as well as of $2.17$ ($2.02$) FID with $18$ ($50$) NFE for discrete-time DPM on CelebA 64$\times$64.

1.Gaussian Process Regression for Maximum Entropy Distribution

Authors:Mohsen Sadr, Manuel Torrilhon, M. Hossein Gorji

Abstract: Maximum-Entropy Distributions offer an attractive family of probability densities suitable for moment closure problems. Yet finding the Lagrange multipliers which parametrize these distributions, turns out to be a computational bottleneck for practical closure settings. Motivated by recent success of Gaussian processes, we investigate the suitability of Gaussian priors to approximate the Lagrange multipliers as a map of a given set of moments. Examining various kernel functions, the hyperparameters are optimized by maximizing the log-likelihood. The performance of the devised data-driven Maximum-Entropy closure is studied for couple of test cases including relaxation of non-equilibrium distributions governed by Bhatnagar-Gross-Krook and Boltzmann kinetic equations.

2.Change Point Detection With Conceptors

Authors:Noah D. Gade, Jordan Rodu

Abstract: Offline change point detection seeks to identify points in a time series where the data generating process changes. This problem is well studied for univariate i.i.d. data, but becomes challenging with increasing dimension and temporal dependence. For the at most one change point problem, we propose the use of a conceptor matrix to learn the characteristic dynamics of a specified training window in a time series. The associated random recurrent neural network acts as a featurizer of the data, and change points are identified from a univariate quantification of the distance between the featurization and the space spanned by a representative conceptor matrix. This model agnostic method can suggest potential locations of interest that warrant further study. We prove that, under mild assumptions, the method provides a consistent estimate of the true change point, and quantile estimates for statistics are produced via a moving block bootstrap of the original data. The method is tested on simulations from several classes of processes, and we evaluate performance with clustering metrics, graphical methods, and observed Type 1 error control. We apply our method to publicly available neural data from rats experiencing bouts of non-REM sleep prior to exploration of a radial maze.

1.Updating Clinical Risk Stratification Models Using Rank-Based Compatibility: Approaches for Evaluating and Optimizing Clinician-Model Team Performance

Authors:Erkin Ötleş, Brian T. Denton, Jenna Wiens

Abstract: As data shift or new data become available, updating clinical machine learning models may be necessary to maintain or improve performance over time. However, updating a model can introduce compatibility issues when the behavior of the updated model does not align with user expectations, resulting in poor user-model team performance. Existing compatibility measures depend on model decision thresholds, limiting their applicability in settings where models are used to generate rankings based on estimated risk. To address this limitation, we propose a novel rank-based compatibility measure, $C^R$, and a new loss function that aims to optimize discriminative performance while encouraging good compatibility. Applied to a case study in mortality risk stratification leveraging data from MIMIC, our approach yields more compatible models while maintaining discriminative performance compared to existing model selection techniques, with an increase in $C^R$ of $0.019$ ($95\%$ confidence interval: $0.005$, $0.035$). This work provides new tools to analyze and update risk stratification models used in clinical care.

1.Generative Models for Anomaly Detection and Design-Space Dimensionality Reduction in Shape Optimization

Authors:Danny D'Agostino

Abstract: Our work presents a novel approach to shape optimization, that has the twofold objective to improve the efficiency of global optimization algorithms while promoting the generation of high-quality designs during the optimization process free of geometrical anomalies. This is accomplished by reducing the number of the original design variables defining a new reduced subspace where the geometrical variance is maximized and modeling the underlying generative process of the data via probabilistic linear latent variable models such as Factor Analysis and Probabilistic Principal Component Analysis. We show that the data follows approximately a Gaussian distribution when the shape modification method is linear and the design variables are sampled uniformly at random, due to the direct application of the central limit theorem. The model uncertainty is measured in terms of Mahalanobis distance, and the paper demonstrates that anomalous designs tend to exhibit a high value of this metric. This enables the definition of a new optimization model where anomalous geometries are penalized and consequently avoided during the optimization loop. The procedure is demonstrated for hull shape optimization of the DTMB 5415 model, extensively used as an international benchmark for shape optimization problems. The global optimization routine is carried out using Bayesian Optimization and the DIRECT algorithm. From the numerical results, the new framework improves the convergence of global optimization algorithms, while only designs with high-quality geometrical features are generated through the optimization routine thereby avoiding the wastage of precious computationally expensive simulations.

2.Toward Improving Predictive Risk Modelling for New Zealand's Child Welfare System Using Clustering Methods

Authors:Sahar Barmomanesh, Victor Miranda-Soberanis

Abstract: The combination of clinical judgement and predictive risk models crucially assist social workers to segregate children at risk of maltreatment and decide when authorities should intervene. Predictive risk modelling to address this matter has been initiated by several governmental welfare authorities worldwide involving administrative data and machine learning algorithms. While previous studies have investigated risk factors relating to child maltreatment, several gaps remain as to understanding how such risk factors interact and whether predictive risk models perform differently for children with different features. By integrating Principal Component Analysis and K-Means clustering, this paper presents initial findings of our work on the identification of such features as well as their potential effect on current risk modelling frameworks. This approach allows examining existent, unidentified yet, clusters of New Zealand (NZ) children reported with care and protection concerns, as well as to analyse their inner structure, and evaluate the performance of prediction models trained cluster wise. We aim to discover the extent of clustering degree required as an early step in the development of predictive risk models for child maltreatment and so enhance the accuracy of such models intended for use by child protection authorities. The results from testing LASSO logistic regression models trained on identified clusters revealed no significant difference in their performance. The models, however, performed slightly better for two clusters including younger children. our results suggest that separate models might need to be developed for children of certain age to gain additional control over the error rates and to improve model accuracy. While results are promising, more evidence is needed to draw definitive conclusions, and further investigation is necessary.

3.Varying-coefficients for regional quantile via KNN-based LASSO with applications to health outcome study

Authors:Seyoung Park, Eun Ryung Lee, Hyokyoung G. Hong

Abstract: Health outcomes, such as body mass index and cholesterol levels, are known to be dependent on age and exhibit varying effects with their associated risk factors. In this paper, we propose a novel framework for dynamic modeling of the associations between health outcomes and risk factors using varying-coefficients (VC) regional quantile regression via K-nearest neighbors (KNN) fused Lasso, which captures the time-varying effects of age. The proposed method has strong theoretical properties, including a tight estimation error bound and the ability to detect exact clustered patterns under certain regularity conditions. To efficiently solve the resulting optimization problem, we develop an alternating direction method of multipliers (ADMM) algorithm. Our empirical results demonstrate the efficacy of the proposed method in capturing the complex age-dependent associations between health outcomes and their risk factors.

4.SLEM: Machine Learning for Path Modeling and Causal Inference with Super Learner Equation Modeling

Authors:Matthew J. Vowels

Abstract: Causal inference is a crucial goal of science, enabling researchers to arrive at meaningful conclusions regarding the predictions of hypothetical interventions using observational data. Path models, Structural Equation Models (SEMs), and, more generally, Directed Acyclic Graphs (DAGs), provide a means to unambiguously specify assumptions regarding the causal structure underlying a phenomenon. Unlike DAGs, which make very few assumptions about the functional and parametric form, SEM assumes linearity. This can result in functional misspecification which prevents researchers from undertaking reliable effect size estimation. In contrast, we propose Super Learner Equation Modeling, a path modeling technique integrating machine learning Super Learner ensembles. We empirically demonstrate its ability to provide consistent and unbiased estimates of causal effects, its competitive performance for linear models when compared with SEM, and highlight its superiority over SEM when dealing with non-linear relationships. We provide open-source code, and a tutorial notebook with example usage, accentuating the easy-to-use nature of the method.

5.Meta-Learning Operators to Optimality from Multi-Task Non-IID Data

Authors:Thomas T. C. K. Zhang, Leonardo F. Toso, James Anderson, Nikolai Matni

Abstract: A powerful concept behind much of the recent progress in machine learning is the extraction of common features across data from heterogeneous sources or tasks. Intuitively, using all of one's data to learn a common representation function benefits both computational effort and statistical generalization by leaving a smaller number of parameters to fine-tune on a given task. Toward theoretically grounding these merits, we propose a general setting of recovering linear operators $M$ from noisy vector measurements $y = Mx + w$, where the covariates $x$ may be both non-i.i.d. and non-isotropic. We demonstrate that existing isotropy-agnostic meta-learning approaches incur biases on the representation update, which causes the scaling of the noise terms to lose favorable dependence on the number of source tasks. This in turn can cause the sample complexity of representation learning to be bottlenecked by the single-task data size. We introduce an adaptation, $\texttt{De-bias & Feature-Whiten}$ ($\texttt{DFW}$), of the popular alternating minimization-descent (AMD) scheme proposed in Collins et al., (2021), and establish linear convergence to the optimal representation with noise level scaling down with the $\textit{total}$ source data size. This leads to generalization bounds on the same order as an oracle empirical risk minimizer. We verify the vital importance of $\texttt{DFW}$ on various numerical simulations. In particular, we show that vanilla alternating-minimization descent fails catastrophically even for iid, but mildly non-isotropic data. Our analysis unifies and generalizes prior work, and provides a flexible framework for a wider range of applications, such as in controls and dynamical systems.

6.Kernel Single Proxy Control for Deterministic Confounding

Authors:Liyuan Xu, Arthur Gretton

Abstract: We consider the problem of causal effect estimation with an unobserved confounder, where we observe a proxy variable that is associated with the confounder. Although Proxy Causal Learning (PCL) uses two proxy variables to recover the true causal effect, we show that a single proxy variable is sufficient for causal estimation if the outcome is generated deterministically, generalizing Control Outcome Calibration Approach (COCA). We propose two kernel-based methods for this setting: the first based on the two-stage regression approach, and the second based on a maximum moment restriction approach. We prove that both approaches can consistently estimate the causal effect, and we empirically demonstrate that we can successfully recover the causal effect on a synthetic dataset.

1.Variable importance for causal forests: breaking down the heterogeneity of treatment effects

Authors:Clément Bénard PREMEDICAL, Julie Josse PREMEDICAL

Abstract: Causal random forests provide efficient estimates of heterogeneous treatment effects. However, forest algorithms are also well-known for their black-box nature, and therefore, do not characterize how input variables are involved in treatment effect heterogeneity, which is a strong practical limitation. In this article, we develop a new importance variable algorithm for causal forests, to quantify the impact of each input on the heterogeneity of treatment effects. The proposed approach is inspired from the drop and relearn principle, widely used for regression problems. Importantly, we show how to handle the forest retrain without a confounding variable. If the confounder is not involved in the treatment effect heterogeneity, the local centering step enforces consistency of the importance measure. Otherwise, when a confounder also impacts heterogeneity, we introduce a corrective term in the retrained causal forest to recover consistency. Additionally, experiments on simulated, semi-synthetic, and real data show the good performance of our importance measure, which outperforms competitors on several test cases. Experiments also show that our approach can be efficiently extended to groups of variables, providing key insights in practice.

2.Doubly Robust Estimator for Off-Policy Evaluation with Large Action Spaces

Authors:Tatsuhiro Shimizu, Laura Forastiere

Abstract: We study Off-Policy Evaluation (OPE) in contextual bandit settings with large action spaces. The benchmark estimators suffer from severe bias and variance tradeoffs. Parametric approaches suffer from bias due to difficulty specifying the correct model, whereas ones with importance weight suffer from variance. To overcome these limitations, Marginalized Inverse Propensity Scoring (MIPS) was proposed to mitigate the estimator's variance via embeddings of an action. To make the estimator more accurate, we propose the doubly robust estimator of MIPS called the Marginalized Doubly Robust (MDR) estimator. Theoretical analysis shows that the proposed estimator is unbiased under weaker assumptions than MIPS while maintaining variance reduction against IPS, which was the main advantage of MIPS. The empirical experiment verifies the supremacy of MDR against existing estimators.

3.Partial identification of kernel based two sample tests with mismeasured data

Authors:Ron Nafshi, Maggie Makar

Abstract: Nonparametric two-sample tests such as the Maximum Mean Discrepancy (MMD) are often used to detect differences between two distributions in machine learning applications. However, the majority of existing literature assumes that error-free samples from the two distributions of interest are available.We relax this assumption and study the estimation of the MMD under $\epsilon$-contamination, where a possibly non-random $\epsilon$ proportion of one distribution is erroneously grouped with the other. We show that under $\epsilon$-contamination, the typical estimate of the MMD is unreliable. Instead, we study partial identification of the MMD, and characterize sharp upper and lower bounds that contain the true, unknown MMD. We propose a method to estimate these bounds, and show that it gives estimates that converge to the sharpest possible bounds on the MMD as sample size increases, with a convergence rate that is faster than alternative approaches. Using three datasets, we empirically validate that our approach is superior to the alternatives: it gives tight bounds with a low false coverage rate.

4.Generalized Early Stopping in Evolutionary Direct Policy Search

Authors:Etor Arza, Leni K. Le Goff, Emma Hart

Abstract: Lengthy evaluation times are common in many optimization problems such as direct policy search tasks, especially when they involve conducting evaluations in the physical world, e.g. in robotics applications. Often, when evaluating a solution over a fixed time period, it becomes clear that the objective value will not increase with additional computation time (for example, when a two-wheeled robot continuously spins on the spot). In such cases, it makes sense to stop the evaluation early to save computation time. However, most approaches to stop the evaluation are problem-specific and need to be specifically designed for the task at hand. Therefore, we propose an early stopping method for direct policy search. The proposed method only looks at the objective value at each time step and requires no problem-specific knowledge. We test the introduced stopping criterion in five direct policy search environments drawn from games, robotics, and classic control domains, and show that it can save up to 75% of the computation time. We also compare it with problem-specific stopping criteria and demonstrate that it performs comparably while being more generally applicable.

5.Bridging Trustworthiness and Open-World Learning: An Exploratory Neural Approach for Enhancing Interpretability, Generalization, and Robustness

Authors:Shide Du, Zihan Fang, Shiyang Lan, Yanchao Tan, Manuel Günther, Shiping Wang, Wenzhong Guo

Abstract: As researchers strive to narrow the gap between machine intelligence and human through the development of artificial intelligence technologies, it is imperative that we recognize the critical importance of trustworthiness in open-world, which has become ubiquitous in all aspects of daily life for everyone. However, several challenges may create a crisis of trust in current artificial intelligence systems that need to be bridged: 1) Insufficient explanation of predictive results; 2) Inadequate generalization for learning models; 3) Poor adaptability to uncertain environments. Consequently, we explore a neural program to bridge trustworthiness and open-world learning, extending from single-modal to multi-modal scenarios for readers. 1) To enhance design-level interpretability, we first customize trustworthy networks with specific physical meanings; 2) We then design environmental well-being task-interfaces via flexible learning regularizers for improving the generalization of trustworthy learning; 3) We propose to increase the robustness of trustworthy learning by integrating open-world recognition losses with agent mechanisms. Eventually, we enhance various trustworthy properties through the establishment of design-level explainability, environmental well-being task-interfaces and open-world recognition programs. These designed open-world protocols are applicable across a wide range of surroundings, under open-world multimedia recognition scenarios with significant performance improvements observed.

6.Linear Convergence Bounds for Diffusion Models via Stochastic Localization

Authors:Joe Benton, Valentin De Bortoli, Arnaud Doucet, George Deligiannidis

Abstract: Diffusion models are a powerful method for generating approximate samples from high-dimensional data distributions. Several recent results have provided polynomial bounds on the convergence rate of such models, assuming $L^2$-accurate score estimators. However, up until now the best known such bounds were either superlinear in the data dimension or required strong smoothness assumptions. We provide the first convergence bounds which are linear in the data dimension (up to logarithmic factors) assuming only finite second moments of the data distribution. We show that diffusion models require at most $\tilde O(\frac{d \log^2(1/\delta)}{\varepsilon^2})$ steps to approximate an arbitrary data distribution on $\mathbb{R}^d$ corrupted with Gaussian noise of variance $\delta$ to within $\varepsilon^2$ in Kullback--Leibler divergence. Our proof builds on the Girsanov-based methods of previous works. We introduce a refined treatment of the error arising from the discretization of the reverse SDE, which is based on tools from stochastic localization.

1.Likelihood-ratio-based confidence intervals for neural networks

Authors:Laurens Sluijterman, Eric Cator, Tom Heskes

Abstract: This paper introduces a first implementation of a novel likelihood-ratio-based approach for constructing confidence intervals for neural networks. Our method, called DeepLR, offers several qualitative advantages: most notably, the ability to construct asymmetric intervals that expand in regions with a limited amount of data, and the inherent incorporation of factors such as the amount of training time, network architecture, and regularization techniques. While acknowledging that the current implementation of the method is prohibitively expensive for many deep-learning applications, the high cost may already be justified in specific fields like medical predictions or astrophysics, where a reliable uncertainty estimate for a single prediction is essential. This work highlights the significant potential of a likelihood-ratio-based uncertainty estimate and establishes a promising avenue for future research.

2.Pruning a neural network using Bayesian inference

Authors:Sunil Mathew, Daniel B. Rowe

Abstract: Neural network pruning is a highly effective technique aimed at reducing the computational and memory demands of large neural networks. In this research paper, we present a novel approach to pruning neural networks utilizing Bayesian inference, which can seamlessly integrate into the training procedure. Our proposed method leverages the posterior probabilities of the neural network prior to and following pruning, enabling the calculation of Bayes factors. The calculated Bayes factors guide the iterative pruning. Through comprehensive evaluations conducted on multiple benchmarks, we demonstrate that our method achieves desired levels of sparsity while maintaining competitive accuracy.

3.Generative Modelling of Lévy Area for High Order SDE Simulation

Authors:Andraž Jelinčič, Jiajie Tao, William F. Turner, Thomas Cass, James Foster, Hao Ni

Abstract: It is well known that, when numerically simulating solutions to SDEs, achieving a strong convergence rate better than O(\sqrt{h}) (where h is the step size) requires the use of certain iterated integrals of Brownian motion, commonly referred to as its "L\'{e}vy areas". However, these stochastic integrals are difficult to simulate due to their non-Gaussian nature and for a d-dimensional Brownian motion with d > 2, no fast almost-exact sampling algorithm is known. In this paper, we propose L\'{e}vyGAN, a deep-learning-based model for generating approximate samples of L\'{e}vy area conditional on a Brownian increment. Due to our "Bridge-flipping" operation, the output samples match all joint and conditional odd moments exactly. Our generator employs a tailored GNN-inspired architecture, which enforces the correct dependency structure between the output distribution and the conditioning variable. Furthermore, we incorporate a mathematically principled characteristic-function based discriminator. Lastly, we introduce a novel training mechanism termed "Chen-training", which circumvents the need for expensive-to-generate training data-sets. This new training procedure is underpinned by our two main theoretical results. For 4-dimensional Brownian motion, we show that L\'{e}vyGAN exhibits state-of-the-art performance across several metrics which measure both the joint and marginal distributions. We conclude with a numerical experiment on the log-Heston model, a popular SDE in mathematical finance, demonstrating that high-quality synthetic L\'{e}vy area can lead to high order weak convergence and variance reduction when using multilevel Monte Carlo (MLMC).

1.Telematics Combined Actuarial Neural Networks for Cross-Sectional and Longitudinal Claim Count Data

Authors:Francis Duval, Jean-Philippe Boucher, Mathieu Pigeon

Abstract: We present novel cross-sectional and longitudinal claim count models for vehicle insurance built upon the Combined Actuarial Neural Network (CANN) framework proposed by Mario W\"uthrich and Michael Merz. The CANN approach combines a classical actuarial model, such as a generalized linear model, with a neural network. This blending of models results in a two-component model comprising a classical regression model and a neural network part. The CANN model leverages the strengths of both components, providing a solid foundation and interpretability from the classical model while harnessing the flexibility and capacity to capture intricate relationships and interactions offered by the neural network. In our proposed models, we use well-known log-linear claim count regression models for the classical regression part and a multilayer perceptron (MLP) for the neural network part. The MLP part is used to process telematics car driving data given as a vector characterizing the driving behavior of each insured driver. In addition to the Poisson and negative binomial distributions for cross-sectional data, we propose a procedure for training our CANN model with a multivariate negative binomial (MVNB) specification. By doing so, we introduce a longitudinal model that accounts for the dependence between contracts from the same insured. Our results reveal that the CANN models exhibit superior performance compared to log-linear models that rely on manually engineered telematics features.

2.Distribution-Free Inference for the Regression Function of Binary Classification

Authors:Ambrus Tamás, Balázs Csanád Csáji

Abstract: One of the key objects of binary classification is the regression function, i.e., the conditional expectation of the class labels given the inputs. With the regression function not only a Bayes optimal classifier can be defined, but it also encodes the corresponding misclassification probabilities. The paper presents a resampling framework to construct exact, distribution-free and non-asymptotically guaranteed confidence regions for the true regression function for any user-chosen confidence level. Then, specific algorithms are suggested to demonstrate the framework. It is proved that the constructed confidence regions are strongly consistent, that is, any false model is excluded in the long run with probability one. The exclusion is quantified with probably approximately correct type bounds, as well. Finally, the algorithms are validated via numerical experiments, and the methods are compared to approximate asymptotic confidence ellipsoids.

3.Statistical Estimation Under Distribution Shift: Wasserstein Perturbations and Minimax Theory

Authors:Patrick Chao, Edgar Dobriban

Abstract: Distribution shifts are a serious concern in modern statistical learning as they can systematically change the properties of the data away from the truth. We focus on Wasserstein distribution shifts, where every data point may undergo a slight perturbation, as opposed to the Huber contamination model where a fraction of observations are outliers. We formulate and study shifts beyond independent perturbations, exploring Joint Distribution Shifts, where the per-observation perturbations can be coordinated. We analyze several important statistical problems, including location estimation, linear regression, and non-parametric density estimation. Under a squared loss for mean estimation and prediction error in linear regression, we find the exact minimax risk, a least favorable perturbation, and show that the sample mean and least squares estimators are respectively optimal. This holds for both independent and joint shifts, but the least favorable perturbations and minimax risks differ. For other problems, we provide nearly optimal estimators and precise finite-sample bounds. We also introduce several tools for bounding the minimax risk under distribution shift, such as a smoothing technique for location families, and generalizations of classical tools including least favorable sequences of priors, the modulus of continuity, Le Cam's, Fano's, and Assouad's methods.

1.Causal Inference with Differentially Private (Clustered) Outcomes

Authors:Adel Javanmard, Vahab Mirrokni, Jean Pouget-Abadie

Abstract: Estimating causal effects from randomized experiments is only feasible if participants agree to reveal their potentially sensitive responses. Of the many ways of ensuring privacy, label differential privacy is a widely used measure of an algorithm's privacy guarantee, which might encourage participants to share responses without running the risk of de-anonymization. Many differentially private mechanisms inject noise into the original data-set to achieve this privacy guarantee, which increases the variance of most statistical estimators and makes the precise measurement of causal effects difficult: there exists a fundamental privacy-variance trade-off to performing causal analyses from differentially private data. With the aim of achieving lower variance for stronger privacy guarantees, we suggest a new differential privacy mechanism, "Cluster-DP", which leverages any given cluster structure of the data while still allowing for the estimation of causal effects. We show that, depending on an intuitive measure of cluster quality, we can improve the variance loss while maintaining our privacy guarantees. We compare its performance, theoretically and empirically, to that of its unclustered version and a more extreme uniform-prior version which does not use any of the original response distribution, both of which are special cases of the "Cluster-DP" algorithm.

2.Simulation-based inference using surjective sequential neural likelihood estimation

Authors:Simon Dirmeier, Carlo Albert, Fernando Perez-Cruz

Abstract: We present Surjective Sequential Neural Likelihood (SSNL) estimation, a novel method for simulation-based inference in models where the evaluation of the likelihood function is not tractable and only a simulator that can generate synthetic data is available. SSNL fits a dimensionality-reducing surjective normalizing flow model and uses it as a surrogate likelihood function which allows for conventional Bayesian inference using either Markov chain Monte Carlo methods or variational inference. By embedding the data in a low-dimensional space, SSNL solves several issues previous likelihood-based methods had when applied to high-dimensional data sets that, for instance, contain non-informative data dimensions or lie along a lower-dimensional manifold. We evaluate SSNL on a wide variety of experiments and show that it generally outperforms contemporary methods used in simulation-based inference, for instance, on a challenging real-world example from astrophysics which models the magnetic field strength of the sun using a solar dynamo model.

3.LLMs Understand Glass-Box Models, Discover Surprises, and Suggest Repairs

Authors:Benjamin J. Lengerich, Sebastian Bordt, Harsha Nori, Mark E. Nunnally, Yin Aphinyanaphongs, Manolis Kellis, Rich Caruana

Abstract: We show that large language models (LLMs) are remarkably good at working with interpretable models that decompose complex outcomes into univariate graph-represented components. By adopting a hierarchical approach to reasoning, LLMs can provide comprehensive model-level summaries without ever requiring the entire model to fit in context. This approach enables LLMs to apply their extensive background knowledge to automate common tasks in data science such as detecting anomalies that contradict prior knowledge, describing potential reasons for the anomalies, and suggesting repairs that would remove the anomalies. We use multiple examples in healthcare to demonstrate the utility of these new capabilities of LLMs, with particular emphasis on Generalized Additive Models (GAMs). Finally, we present the package $\texttt{TalkToEBM}$ as an open-source LLM-GAM interface.

4.Global Hierarchical Neural Networks using Hierarchical Softmax

Authors:Jetze Schuurmans, Flavius Frasincar

Abstract: This paper presents a framework in which hierarchical softmax is used to create a global hierarchical classifier. The approach is applicable for any classification task where there is a natural hierarchy among classes. We show empirical results on four text classification datasets. In all datasets the hierarchical softmax improved on the regular softmax used in a flat classifier in terms of macro-F1 and macro-recall. In three out of four datasets hierarchical softmax achieved a higher micro-accuracy and macro-precision.

1.Robust Linear Regression: Phase-Transitions and Precise Tradeoffs for General Norms

Authors:Elvis Dohmatob, Meyer Scetbon

Abstract: In this paper, we investigate the impact of test-time adversarial attacks on linear regression models and determine the optimal level of robustness that any model can reach while maintaining a given level of standard predictive performance (accuracy). Through quantitative estimates, we uncover fundamental tradeoffs between adversarial robustness and accuracy in different regimes. We obtain a precise characterization which distinguishes between regimes where robustness is achievable without hurting standard accuracy and regimes where a tradeoff might be unavoidable. Our findings are empirically confirmed with simple experiments that represent a variety of settings. This work applies to feature covariance matrices and attack norms of any nature, and extends beyond previous works in this area.

1.A continuous Structural Intervention Distance to compare Causal Graphs

Authors:Mihir Dhanakshirur, Felix Laumann, Junhyung Park, Mauricio Barahona

Abstract: Understanding and adequately assessing the difference between a true and a learnt causal graphs is crucial for causal inference under interventions. As an extension to the graph-based structural Hamming distance and structural intervention distance, we propose a novel continuous-measured metric that considers the underlying data in addition to the graph structure for its calculation of the difference between a true and a learnt causal graph. The distance is based on embedding intervention distributions over each pair of nodes as conditional mean embeddings into reproducing kernel Hilbert spaces and estimating their difference by the maximum (conditional) mean discrepancy. We show theoretical results which we validate with numerical experiments on synthetic data.

2.Classification with Deep Neural Networks and Logistic Loss

Authors:Zihan Zhang, Lei Shi, Ding-Xuan Zhou

Abstract: Deep neural networks (DNNs) trained with the logistic loss (i.e., the cross entropy loss) have made impressive advancements in various binary classification tasks. However, generalization analysis for binary classification with DNNs and logistic loss remains scarce. The unboundedness of the target function for the logistic loss is the main obstacle to deriving satisfying generalization bounds. In this paper, we aim to fill this gap by establishing a novel and elegant oracle-type inequality, which enables us to deal with the boundedness restriction of the target function, and using it to derive sharp convergence rates for fully connected ReLU DNN classifiers trained with logistic loss. In particular, we obtain optimal convergence rates (up to log factors) only requiring the H\"older smoothness of the conditional class probability $\eta$ of data. Moreover, we consider a compositional assumption that requires $\eta$ to be the composition of several vector-valued functions of which each component function is either a maximum value function or a H\"older smooth function only depending on a small number of its input variables. Under this assumption, we derive optimal convergence rates (up to log factors) which are independent of the input dimension of data. This result explains why DNN classifiers can perform well in practical high-dimensional classification problems. Besides the novel oracle-type inequality, the sharp convergence rates given in our paper also owe to a tight error bound for approximating the natural logarithm function near zero (where it is unbounded) by ReLU DNNs. In addition, we justify our claims for the optimality of rates by proving corresponding minimax lower bounds. All these results are new in the literature and will deepen our theoretical understanding of classification with DNNs.

1.Confident Feature Ranking

Authors:Bitya Neuhof, Yuval Benjamini

Abstract: Interpretation of feature importance values often relies on the relative order of the features rather than on the value itself, referred to as ranking. However, the order may be unstable due to the small sample sizes used in calculating the importance values. We propose that post-hoc importance methods produce a ranking and simultaneous confident intervals for the rankings. Based on pairwise comparisons of the feature importance values, our method is guaranteed to include the ``true'' (infinite sample) ranking with high probability and allows for selecting top-k sets.

2.A Comparative Analysis of Machine Learning Methods for Lane Change Intention Recognition Using Vehicle Trajectory Data

Authors:Renteng Yuan

Abstract: Accurately detecting and predicting lane change (LC)processes can help autonomous vehicles better understand their surrounding environment, recognize potential safety hazards, and improve traffic safety. This paper focuses on LC processes and compares different machine learning methods' performance to recognize LC intention from high-dimensionality time series data. To validate the performance of the proposed models, a total number of 1023 vehicle trajectories is extracted from the CitySim dataset. For LC intention recognition issues, the results indicate that with ninety-eight percent of classification accuracy, ensemble methods reduce the impact of Type II and Type III classification errors. Without sacrificing recognition accuracy, the LightGBM demonstrates a sixfold improvement in model training efficiency than the XGBoost algorithm.

3.ODTlearn: A Package for Learning Optimal Decision Trees for Prediction and Prescription

Authors:Patrick Vossler, Sina Aghaei, Nathan Justin, Nathanael Jo, Andrés Gómez, Phebe Vayanos

Abstract: ODTLearn is an open-source Python package that provides methods for learning optimal decision trees for high-stakes predictive and prescriptive tasks based on the mixed-integer optimization (MIO) framework proposed in Aghaei et al. (2019) and several of its extensions. The current version of the package provides implementations for learning optimal classification trees, optimal fair classification trees, optimal classification trees robust to distribution shifts, and optimal prescriptive trees from observational data. We have designed the package to be easy to maintain and extend as new optimal decision tree problem classes, reformulation strategies, and solution algorithms are introduced. To this end, the package follows object-oriented design principles and supports both commercial (Gurobi) and open source (COIN-OR branch and cut) solvers. The package documentation and an extensive user guide can be found at Additionally, users can view the package source code and submit feature requests and bug reports by visiting

1.Linear Convergence of Black-Box Variational Inference: Should We Stick the Landing?

Authors:Kyurae Kim, Yian Ma, Jacob R. Gardner

Abstract: We prove that black-box variational inference (BBVI) with control variates, particularly the sticking-the-landing (STL) estimator, converges at a geometric (traditionally called "linear") rate under perfect variational family specification. In particular, we prove a quadratic bound on the gradient variance of the STL estimator, one which encompasses misspecified variational families. Combined with previous works on the quadratic variance condition, this directly implies convergence of BBVI with the use of projected stochastic gradient descent. We also improve existing analysis on the regular closed-form entropy gradient estimators, which enables comparison against the STL estimator and provides explicit non-asymptotic complexity guarantees for both.

2.Speed Limits for Deep Learning

Authors:Inbar Seroussi, Alexander A. Alemi, Moritz Helias, Zohar Ringel

Abstract: State-of-the-art neural networks require extreme computational power to train. It is therefore natural to wonder whether they are optimally trained. Here we apply a recent advancement in stochastic thermodynamics which allows bounding the speed at which one can go from the initial weight distribution to the final distribution of the fully trained network, based on the ratio of their Wasserstein-2 distance and the entropy production rate of the dynamical process connecting them. Considering both gradient-flow and Langevin training dynamics, we provide analytical expressions for these speed limits for linear and linearizable neural networks e.g. Neural Tangent Kernel (NTK). Remarkably, given some plausible scaling assumptions on the NTK spectra and spectral decomposition of the labels -- learning is optimal in a scaling sense. Our results are consistent with small-scale experiments with Convolutional Neural Networks (CNNs) and Fully Connected Neural networks (FCNs) on CIFAR-10, showing a short highly non-optimal regime followed by a longer optimal regime.

3.Kernelised Normalising Flows

Authors:Eshant English, Matthias Kirchler, Christoph Lippert

Abstract: Normalising Flows are generative models characterised by their invertible architecture. However, the requirement of invertibility imposes constraints on their expressiveness, necessitating a large number of parameters and innovative architectural designs to achieve satisfactory outcomes. Whilst flow-based models predominantly rely on neural-network-based transformations for expressive designs, alternative transformation methods have received limited attention. In this work, we present Ferumal flow, a novel kernelised normalising flow paradigm that integrates kernels into the framework. Our results demonstrate that a kernelised flow can yield competitive or superior results compared to neural network-based flows whilst maintaining parameter efficiency. Kernelised flows excel especially in the low-data regime, enabling flexible non-parametric density estimation in applications with sparse data availability.

1.MCMC-Correction of Score-Based Diffusion Models for Model Composition

Authors:Anders Sjöberg, Jakob Lindqvist, Magnus Önnheim, Mats Jirstrand, Lennart Svensson

Abstract: Diffusion models can be parameterised in terms of either a score or an energy function. The energy parameterisation has better theoretical properties, mainly that it enables an extended sampling procedure with a Metropolis--Hastings correction step, based on the change in total energy in the proposed samples. However, it seems to yield slightly worse performance, and more importantly, due to the widespread popularity of score-based diffusion, there are limited availability of off-the-shelf pre-trained energy-based ones. This limitation undermines the purpose of model composition, which aims to combine pre-trained models to sample from new distributions. Our proposal, however, suggests retaining the score parameterization and instead computing the energy-based acceptance probability through line integration of the score function. This allows us to re-use existing diffusion models and still combine the reverse process with various Markov-Chain Monte Carlo (MCMC) methods. We evaluate our method on a 2D experiment and find that it achieve similar or arguably better performance than the energy parameterisation.

2.Toward Design of Synthetic Active Inference Agents by Mere Mortals

Authors:Bert de Vries

Abstract: The theoretical properties of active inference agents are impressive, but how do we realize effective agents in working hardware and software on edge devices? This is an interesting problem because the computational load for policy exploration explodes exponentially, while the computational resources are very limited for edge devices. In this paper, we discuss the necessary features for a software toolbox that supports a competent non-expert engineer to develop working active inference agents. We introduce a toolbox-in-progress that aims to accelerate the democratization of active inference agents in a similar way as TensorFlow propelled applications of deep learning technology.

1.Modify Training Directions in Function Space to Reduce Generalization Error

Authors:Yi Yu, Wenlian Lu, Boyu Chen

Abstract: We propose theoretical analyses of a modified natural gradient descent method in the neural network function space based on the eigendecompositions of neural tangent kernel and Fisher information matrix. We firstly present analytical expression for the function learned by this modified natural gradient under the assumptions of Gaussian distribution and infinite width limit. Thus, we explicitly derive the generalization error of the learned neural network function using theoretical methods from eigendecomposition and statistics theory. By decomposing of the total generalization error attributed to different eigenspace of the kernel in function space, we propose a criterion for balancing the errors stemming from training set and the distribution discrepancy between the training set and the true data. Through this approach, we establish that modifying the training direction of the neural network in function space leads to a reduction in the total generalization error. Furthermore, We demonstrate that this theoretical framework is capable to explain many existing results of generalization enhancing methods. These theoretical results are also illustrated by numerical examples on synthetic data.

2.Do algorithms and barriers for sparse principal component analysis extend to other structured settings?

Authors:Guanyi Wang, Mengqi Lou, Ashwin Pananjady

Abstract: We study a principal component analysis problem under the spiked Wishart model in which the structure in the signal is captured by a class of union-of-subspace models. This general class includes vanilla sparse PCA as well as its variants with graph sparsity. With the goal of studying these problems under a unified statistical and computational lens, we establish fundamental limits that depend on the geometry of the problem instance, and show that a natural projected power method exhibits local convergence to the statistically near-optimal neighborhood of the solution. We complement these results with end-to-end analyses of two important special cases given by path and tree sparsity in a general basis, showing initialization methods and matching evidence of computational hardness. Overall, our results indicate that several of the phenomena observed for vanilla sparse PCA extend in a natural fashion to its structured counterparts.

3.AI and ethics in insurance: a new solution to mitigate proxy discrimination in risk modeling

Authors:Marguerite Sauce, Antoine Chancel, Antoine Ly

Abstract: The development of Machine Learning is experiencing growing interest from the general public, and in recent years there have been numerous press articles questioning its objectivity: racism, sexism, \dots Driven by the growing attention of regulators on the ethical use of data in insurance, the actuarial community must rethink pricing and risk selection practices for fairer insurance. Equity is a philosophy concept that has many different definitions in every jurisdiction that influence each other without currently reaching consensus. In Europe, the Charter of Fundamental Rights defines guidelines on discrimination, and the use of sensitive personal data in algorithms is regulated. If the simple removal of the protected variables prevents any so-called `direct' discrimination, models are still able to `indirectly' discriminate between individuals thanks to latent interactions between variables, which bring better performance (and therefore a better quantification of risk, segmentation of prices, and so on). After introducing the key concepts related to discrimination, we illustrate the complexity of quantifying them. We then propose an innovative method, not yet met in the literature, to reduce the risks of indirect discrimination thanks to mathematical concepts of linear algebra. This technique is illustrated in a concrete case of risk selection in life insurance, demonstrating its simplicity of use and its promising performance.

1.Policy Gradient Optimal Correlation Search for Variance Reduction in Monte Carlo simulation and Maximum Optimal Transport

Authors:Pierre Bras, Gilles Pagès

Abstract: We propose a new algorithm for variance reduction when estimating $f(X_T)$ where $X$ is the solution to some stochastic differential equation and $f$ is a test function. The new estimator is $(f(X^1_T) + f(X^2_T))/2$, where $X^1$ and $X^2$ have same marginal law as $X$ but are pathwise correlated so that to reduce the variance. The optimal correlation function $\rho$ is approximated by a deep neural network and is calibrated along the trajectories of $(X^1, X^2)$ by policy gradient and reinforcement learning techniques. Finding an optimal coupling given marginal laws has links with maximum optimal transport.

2.Anytime Model Selection in Linear Bandits

Authors:Parnian Kassraie, Aldo Pacchiano, Nicolas Emmenegger, Andreas Krause

Abstract: Model selection in the context of bandit optimization is a challenging problem, as it requires balancing exploration and exploitation not only for action selection, but also for model selection. One natural approach is to rely on online learning algorithms that treat different models as experts. Existing methods, however, scale poorly ($\text{poly}M$) with the number of models $M$ in terms of their regret. Our key insight is that, for model selection in linear bandits, we can emulate full-information feedback to the online learner with a favorable bias-variance trade-off. This allows us to develop ALEXP, which has an exponentially improved ($\log M$) dependence on $M$ for its regret. ALEXP has anytime guarantees on its regret, and neither requires knowledge of the horizon $n$, nor relies on an initial purely exploratory stage. Our approach utilizes a novel time-uniform analysis of the Lasso, establishing a new connection between online learning and high-dimensional statistics.

1.Nonlinear Meta-Learning Can Guarantee Faster Rates

Authors:Dimitri Meunier, Zhu Li, Arthur Gretton, Samory Kpotufe

Abstract: Many recent theoretical works on \emph{meta-learning} aim to achieve guarantees in leveraging similar representational structures from related tasks towards simplifying a target task. Importantly, the main aim in theory works on the subject is to understand the extent to which convergence rates -- in learning a common representation -- \emph{may scale with the number $N$ of tasks} (as well as the number of samples per task). First steps in this setting demonstrate this property when both the shared representation amongst tasks, and task-specific regression functions, are linear. This linear setting readily reveals the benefits of aggregating tasks, e.g., via averaging arguments. In practice, however, the representation is often highly nonlinear, introducing nontrivial biases in each task that cannot easily be averaged out as in the linear case. In the present work, we derive theoretical guarantees for meta-learning with nonlinear representations. In particular, assuming the shared nonlinearity maps to an infinite-dimensional RKHS, we show that additional biases can be mitigated with careful regularization that leverages the smoothness of task-specific regression functions,

2.Amortized Variational Inference: When and Why?

Authors:Charles C. Margossian, David M. Blei

Abstract: Amortized variational inference (A-VI) is a method for approximating the intractable posterior distributions that arise in probabilistic models. The defining feature of A-VI is that it learns a global inference function that maps each observation to its local latent variable's approximate posterior. This stands in contrast to the more classical factorized (or mean-field) variational inference (F-VI), which directly learns the parameters of the approximating distribution for each latent variable. In deep generative models, A-VI is used as a computational trick to speed up inference for local latent variables. In this paper, we study A-VI as a general alternative to F-VI for approximate posterior inference. A-VI cannot produce an approximation with a lower Kullback-Leibler divergence than F-VI's optimal solution, because the amortized family is a subset of the factorized family. Thus a central theoretical problem is to characterize when A-VI still attains F-VI's optimal solution. We derive conditions on both the model and the inference function under which A-VI can theoretically achieve F-VI's optimum. We show that for a broad class of hierarchical models, including deep generative models, it is possible to close the gap between A-VI and F-VI. Further, for an even broader class of models, we establish when and how to expand the domain of the inference function to make amortization a feasible strategy. Finally, we prove that for certain models -- including hidden Markov models and Gaussian processes -- A-VI cannot match F-VI's solution, no matter how expressive the inference function is. We also study A-VI empirically [...]

3.Cluster-aware Semi-supervised Learning: Relational Knowledge Distillation Provably Learns Clustering

Authors:Yijun Dong, Kevin Miller, Qi Lei, Rachel Ward

Abstract: Despite the empirical success and practical significance of (relational) knowledge distillation that matches (the relations of) features between teacher and student models, the corresponding theoretical interpretations remain limited for various knowledge distillation paradigms. In this work, we take an initial step toward a theoretical understanding of relational knowledge distillation (RKD), with a focus on semi-supervised classification problems. We start by casting RKD as spectral clustering on a population-induced graph unveiled by a teacher model. Via a notion of clustering error that quantifies the discrepancy between the predicted and ground truth clusterings, we illustrate that RKD over the population provably leads to low clustering error. Moreover, we provide a sample complexity bound for RKD with limited unlabeled samples. For semi-supervised learning, we further demonstrate the label efficiency of RKD through a general framework of cluster-aware semi-supervised learning that assumes low clustering errors. Finally, by unifying data augmentation consistency regularization into this cluster-aware framework, we show that despite the common effect of learning accurate clusterings, RKD facilitates a "global" perspective through spectral clustering, whereas consistency regularization focuses on a "local" perspective via expansion.

1.Manifold Learning with Sparse Regularised Optimal Transport

Authors:Stephen Zhang, Gilles Mordant, Tetsuya Matsumoto, Geoffrey Schiebinger

Abstract: Manifold learning is a central task in modern statistics and data science. Many datasets (cells, documents, images, molecules) can be represented as point clouds embedded in a high dimensional ambient space, however the degrees of freedom intrinsic to the data are usually far fewer than the number of ambient dimensions. The task of detecting a latent manifold along which the data are embedded is a prerequisite for a wide family of downstream analyses. Real-world datasets are subject to noisy observations and sampling, so that distilling information about the underlying manifold is a major challenge. We propose a method for manifold learning that utilises a symmetric version of optimal transport with a quadratic regularisation that constructs a sparse and adaptive affinity matrix, that can be interpreted as a generalisation of the bistochastic kernel normalisation. We prove that the resulting kernel is consistent with a Laplace-type operator in the continuous limit, establish robustness to heteroskedastic noise and exhibit these results in simulations. We identify a highly efficient computational scheme for computing this optimal transport for discrete data and demonstrate that it outperforms competing methods in a set of examples.

2.VITS : Variational Inference Thomson Sampling for contextual bandits

Authors:Pierre Clavier, Tom Huix, Alain Durmus

Abstract: In this paper, we introduce and analyze a variant of the Thompson sampling (TS) algorithm for contextual bandits. At each round, traditional TS requires samples from the current posterior distribution, which is usually intractable. To circumvent this issue, approximate inference techniques can be used and provide samples with distribution close to the posteriors. However, current approximate techniques yield to either poor estimation (Laplace approximation) or can be computationally expensive (MCMC methods, Ensemble sampling...). In this paper, we propose a new algorithm, Varational Inference Thompson sampling VITS, based on Gaussian Variational Inference. This scheme provides powerful posterior approximations which are easy to sample from, and is computationally efficient, making it an ideal choice for TS. In addition, we show that VITS achieves a sub-linear regret bound of the same order in the dimension and number of round as traditional TS for linear contextual bandit. Finally, we demonstrate experimentally the effectiveness of VITS on both synthetic and real world datasets.

1.Outlier-Robust Tensor Low-Rank Representation for Data Clustering

Authors:Tong Wu

Abstract: Low-rank tensor analysis has received widespread attention with many practical applications. However, the tensor data are often contaminated by outliers or sample-specific corruptions. How to recover the tensor data that are corrupted by outliers and perform data clustering remains a challenging problem. This paper develops an outlier-robust tensor low-rank representation (OR-TLRR) method for simultaneous outlier detection and tensor data clustering based on the tensor singular value decomposition (t-SVD) algebraic framework. It is motivated by the recently proposed tensor-tensor product induced by invertible linear transforms that satisfy certain conditions. For tensor observations with arbitrary outlier corruptions, OR-TLRR has provable performance guarantee for exactly recovering the row space of clean data and detecting outliers under mild conditions. Moreover, an extension of OR-TLRR is also proposed to handle the case when parts of the data are missing. Finally, extensive experimental results on both synthetic and real data demonstrate the effectiveness of the proposed algorithms.

2.Batched Predictors Generalize within Distribution

Authors:Andreas Loukas, Pan Kessel

Abstract: We study the generalization properties of batched predictors, i.e., models tasked with predicting the mean label of a small set (or batch) of examples. The batched prediction paradigm is particularly relevant for models deployed to determine the quality of a group of compounds in preparation for offline testing. By utilizing a suitable generalization of the Rademacher complexity, we prove that batched predictors come with exponentially stronger generalization guarantees as compared to the standard per-sample approach. Surprisingly, the proposed bound holds independently of overparametrization. Our theoretical insights are validated experimentally for various tasks, architectures, and applications.

1.Gaussian processes for Bayesian inverse problems associated with linear partial differential equations

Authors:Tianming Bai, Aretha L. Teckentrup, Konstantinos C. Zygalakis

Abstract: This work is concerned with the use of Gaussian surrogate models for Bayesian inverse problems associated with linear partial differential equations. A particular focus is on the regime where only a small amount of training data is available. In this regime the type of Gaussian prior used is of critical importance with respect to how well the surrogate model will perform in terms of Bayesian inversion. We extend the framework of Raissi et. al. (2017) to construct PDE-informed Gaussian priors that we then use to construct different approximate posteriors. A number of different numerical experiments illustrate the superiority of the PDE-informed Gaussian priors over more traditional priors.

2.Cross Feature Selection to Eliminate Spurious Interactions and Single Feature Dominance Explainable Boosting Machines

Authors:Shree Charran R, Sandipan Das Mahapatra

Abstract: Interpretability is a crucial aspect of machine learning models that enables humans to understand and trust the decision-making process of these models. In many real-world applications, the interpretability of models is essential for legal, ethical, and practical reasons. For instance, in the banking domain, interpretability is critical for lenders and borrowers to understand the reasoning behind the acceptance or rejection of loan applications as per fair lending laws. However, achieving interpretability in machine learning models is challenging, especially for complex high-performance models. Hence Explainable Boosting Machines (EBMs) have been gaining popularity due to their interpretable and high-performance nature in various prediction tasks. However, these models can suffer from issues such as spurious interactions with redundant features and single-feature dominance across all interactions, which can affect the interpretability and reliability of the model's predictions. In this paper, we explore novel approaches to address these issues by utilizing alternate Cross-feature selection, ensemble features and model configuration alteration techniques. Our approach involves a multi-step feature selection procedure that selects a set of candidate features, ensemble features and then benchmark the same using the EBM model. We evaluate our method on three benchmark datasets and show that the alternate techniques outperform vanilla EBM methods, while providing better interpretability and feature selection stability, and improving the model's predictive performance. Moreover, we show that our approach can identify meaningful interactions and reduce the dominance of single features in the model's predictions, leading to more reliable and interpretable models. Index Terms- Interpretability, EBM's, ensemble, feature selection.

3.Kernel-Based Testing for Single-Cell Differential Analysis

Authors:Anthony Ozier-Lafontaine, Camille Fourneaux, Ghislain Durif, Céline Vallot, Olivier Gandrillon, Sandrine Giraud, Bertrand Michel, Franck Picard

Abstract: Single-cell technologies have provided valuable insights into the distribution of molecular features, such as gene expression and epigenomic modifications. However, comparing these complex distributions in a controlled and powerful manner poses methodological challenges. Here we propose to benefit from the kernel-testing framework to compare the complex cell-wise distributions of molecular features in a non-linear manner based on their kernel embedding. Our framework not only allows for feature-wise analyses but also enables global comparisons of transcriptomes or epigenomes, considering their intricate dependencies. By using a classifier to discriminate cells based on the variability of their embedding, our method uncovers heterogeneities in cell populations that would otherwise go undetected. We show that kernel testing overcomes the limitations of differential analysis methods dedicated to single-cell. Kernel testing is applied to investigate the reversion process of differentiating cells, successfully identifying cells in transition between reversion and differentiation stages. Additionally, we analyze single-cell ChIP-Seq data and identify a subpopulation of untreated breast cancer cells that exhibit an epigenomic profile similar to persister cells.

4.Machine-Learning-based Colorectal Tissue Classification via Acoustic Resolution Photoacoustic Microscopy

Authors:Shangqing Tong, Peng Ge, Yanan Jiao, Zhaofu Ma, Ziye Li, Longhai Liu, Feng Gao, Xiaohui Du, Fei Gao

Abstract: Colorectal cancer is a deadly disease that has become increasingly prevalent in recent years. Early detection is crucial for saving lives, but traditional diagnostic methods such as colonoscopy and biopsy have limitations. Colonoscopy cannot provide detailed information within the tissues affected by cancer, while biopsy involves tissue removal, which can be painful and invasive. In order to improve diagnostic efficiency and reduce patient suffering, we studied machine-learningbased approach for colorectal tissue classification that uses acoustic resolution photoacoustic microscopy (ARPAM). With this tool, we were able to classify benign and malignant tissue using multiple machine learning methods. Our results were analyzed both quantitatively and qualitatively to evaluate the effectiveness of our approach.

1.Deep Neural Networks for Semiparametric Frailty Models via H-likelihood

Authors:Hangbin Lee, IL DO HA, Youngjo Lee

Abstract: For prediction of clustered time-to-event data, we propose a new deep neural network based gamma frailty model (DNN-FM). An advantage of the proposed model is that the joint maximization of the new h-likelihood provides maximum likelihood estimators for fixed parameters and best unbiased predictors for random frailties. Thus, the proposed DNN-FM is trained by using a negative profiled h-likelihood as a loss function, constructed by profiling out the non-parametric baseline hazard. Experimental studies show that the proposed method enhances the prediction performance of the existing methods. A real data analysis shows that the inclusion of subject-specific frailties helps to improve prediction of the DNN based Cox model (DNN-Cox).

2.A Novel Bayes' Theorem for Upper Probabilities

Authors:Michele Caprio, Yusuf Sale, Eyke Hüllermeier, Insup Lee

Abstract: In their seminal 1990 paper, Wasserman and Kadane establish an upper bound for the Bayes' posterior probability of a measurable set $A$, when the prior lies in a class of probability measures $\mathcal{P}$ and the likelihood is precise. They also give a sufficient condition for such upper bound to hold with equality. In this paper, we introduce a generalization of their result by additionally addressing uncertainty related to the likelihood. We give an upper bound for the posterior probability when both the prior and the likelihood belong to a set of probabilities. Furthermore, we give a sufficient condition for this upper bound to become an equality. This result is interesting on its own, and has the potential of being applied to various fields of engineering (e.g. model predictive control), machine learning, and artificial intelligence.

3.Weighted Averaged Stochastic Gradient Descent: Asymptotic Normality and Optimality

Authors:Ziyang Wei, Wanrong Zhu, Wei Biao Wu

Abstract: Stochastic Gradient Descent (SGD) is one of the simplest and most popular algorithms in modern statistical and machine learning due to its computational and memory efficiency. Various averaging schemes have been proposed to accelerate the convergence of SGD in different settings. In this paper, we explore a general averaging scheme for SGD. Specifically, we establish the asymptotic normality of a broad range of weighted averaged SGD solutions and provide asymptotically valid online inference approaches. Furthermore, we propose an adaptive averaging scheme that exhibits both optimal statistical rate and favorable non-asymptotic convergence, drawing insights from the optimal weight for the linear model in terms of non-asymptotic mean squared error (MSE).

1.Digital tools in occupational health, brakes or levers for building multidisciplinary dynamics?

Authors:Cédric Gouvenelle ACTé, Maudhuy Flora, Thorin Florence

Abstract: The arrival of digital platforms has revolutionized occupational health by giving the possibility to Occupational Health Services (SPSTI) to acquire databases to offer professionals new possibilities for action. However, in a sector of activity that has been questioning the development of multidisciplinarity for 20 years, the arrival of new tools can sometimes seem to be a quick solution. The study, conducted in a precursor SPSTI in terms of the development of digital tools, aims to take stock of the methods and impacts of instrumental and organizational transformations for health professionals as well as for members of the technical teams of the SPSTI. It is a question of highlighting the brakes and the levers as well as the various possibilities of accompaniment to consider.

2.Interpreting deep embeddings for disease progression clustering

Authors:Anna Munoz-Farre, Antonios Poulakakis-Daktylidis, Dilini Mahesha Kothalawala, Andrea Rodriguez-Martinez

Abstract: We propose a novel approach for interpreting deep embeddings in the context of patient clustering. We evaluate our approach on a dataset of participants with type 2 diabetes from the UK Biobank, and demonstrate clinically meaningful insights into disease progression patterns.

3.Identifiability Guarantees for Causal Disentanglement from Soft Interventions

Authors:Jiaqi Zhang, Chandler Squires, Kristjan Greenewald, Akash Srivastava, Karthikeyan Shanmugam, Caroline Uhler

Abstract: Causal disentanglement aims to uncover a representation of data using latent variables that are interrelated through a causal model. Such a representation is identifiable if the latent model that explains the data is unique. In this paper, we focus on the scenario where unpaired observational and interventional data are available, with each intervention changing the mechanism of a latent variable. When the causal variables are fully observed, statistically consistent algorithms have been developed to identify the causal model under faithfulness assumptions. We here show that identifiability can still be achieved with unobserved causal variables, given a generalized notion of faithfulness. Our results guarantee that we can recover the latent causal model up to an equivalence class and predict the effect of unseen combinations of interventions, in the limit of infinite data. We implement our causal disentanglement framework by developing an autoencoding variational Bayes algorithm and apply it to the problem of predicting combinatorial perturbation effects in genomics.

1.Differentially Private Statistical Inference through $β$-Divergence One Posterior Sampling

Authors:Jack Jewson, Sahra Ghalebikesabi, Chris Holmes

Abstract: Differential privacy guarantees allow the results of a statistical analysis involving sensitive data to be released without compromising the privacy of any individual taking part. Achieving such guarantees generally requires the injection of noise, either directly into parameter estimates or into the estimation process. Instead of artificially introducing perturbations, sampling from Bayesian posterior distributions has been shown to be a special case of the exponential mechanism, producing consistent, and efficient private estimates without altering the data generative process. The application of current approaches has, however, been limited by their strong bounding assumptions which do not hold for basic models, such as simple linear regressors. To ameliorate this, we propose $\beta$D-Bayes, a posterior sampling scheme from a generalised posterior targeting the minimisation of the $\beta$-divergence between the model and the data generating process. This provides private estimation that is generally applicable without requiring changes to the underlying model and consistently learns the data generating parameter. We show that $\beta$D-Bayes produces more precise inference estimation for the same privacy guarantees, and further facilitates differentially private estimation via posterior sampling for complex classifiers and continuous regression models such as neural networks for the first time.

2.Tracking Most Significant Shifts in Nonparametric Contextual Bandits

Authors:Joe Suk, Samory Kpotufe

Abstract: We study nonparametric contextual bandits where Lipschitz mean reward functions may change over time. We first establish the minimax dynamic regret rate in this less understood setting in terms of number of changes $L$ and total-variation $V$, both capturing all changes in distribution over context space, and argue that state-of-the-art procedures are suboptimal in this setting. Next, we tend to the question of an adaptivity for this setting, i.e. achieving the minimax rate without knowledge of $L$ or $V$. Quite importantly, we posit that the bandit problem, viewed locally at a given context $X_t$, should not be affected by reward changes in other parts of context space $\cal X$. We therefore propose a notion of change, which we term experienced significant shifts, that better accounts for locality, and thus counts considerably less changes than $L$ and $V$. Furthermore, similar to recent work on non-stationary MAB (Suk & Kpotufe, 2022), experienced significant shifts only count the most significant changes in mean rewards, e.g., severe best-arm changes relevant to observed contexts. Our main result is to show that this more tolerant notion of change can in fact be adapted to.

3.Geometric Neural Diffusion Processes

Authors:Emile Mathieu, Vincent Dutordoir, Michael J. Hutchinson, Valentin De Bortoli, Yee Whye Teh, Richard E. Turner

Abstract: Denoising diffusion models have proven to be a flexible and effective paradigm for generative modelling. Their recent extension to infinite dimensional Euclidean spaces has allowed for the modelling of stochastic processes. However, many problems in the natural sciences incorporate symmetries and involve data living in non-Euclidean spaces. In this work, we extend the framework of diffusion models to incorporate a series of geometric priors in infinite-dimension modelling. We do so by a) constructing a noising process which admits, as limiting distribution, a geometric Gaussian process that transforms under the symmetry group of interest, and b) approximating the score with a neural network that is equivariant w.r.t. this group. We show that with these conditions, the generative functional model admits the same symmetry. We demonstrate scalability and capacity of the model, using a novel Langevin-based conditional sampler, to fit complex scalar and vector fields, with Euclidean and spherical codomain, on synthetic and real-world weather data.

1.On Sufficient Graphical Models

Authors:Bing Li, Kyongwon Kim

Abstract: We introduce a sufficient graphical model by applying the recently developed nonlinear sufficient dimension reduction techniques to the evaluation of conditional independence. The graphical model is nonparametric in nature, as it does not make distributional assumptions such as the Gaussian or copula Gaussian assumptions. However, unlike a fully nonparametric graphical model, which relies on the high-dimensional kernel to characterize conditional independence, our graphical model is based on conditional independence given a set of sufficient predictors with a substantially reduced dimension. In this way we avoid the curse of dimensionality that comes with a high-dimensional kernel. We develop the population-level properties, convergence rate, and variable selection consistency of our estimate. By simulation comparisons and an analysis of the DREAM 4 Challenge data set, we demonstrate that our method outperforms the existing methods when the Gaussian or copula Gaussian assumptions are violated, and its performance remains excellent in the high-dimensional setting.

1.Scalable High-Dimensional Multivariate Linear Regression for Feature-Distributed Data

Authors:Shuo-Chieh Huang, Ruey S. Tsay

Abstract: Feature-distributed data, referred to data partitioned by features and stored across multiple computing nodes, are increasingly common in applications with a large number of features. This paper proposes a two-stage relaxed greedy algorithm (TSRGA) for applying multivariate linear regression to such data. The main advantage of TSRGA is that its communication complexity does not depend on the feature dimension, making it highly scalable to very large data sets. In addition, for multivariate response variables, TSRGA can be used to yield low-rank coefficient estimates. The fast convergence of TSRGA is validated by simulation experiments. Finally, we apply the proposed TSRGA in a financial application that leverages unstructured data from the 10-K reports, demonstrating its usefulness in applications with many dense large-dimensional matrices.

2.Learning Theory of Distribution Regression with Neural Networks

Authors:Zhongjie Shi, Zhan Yu, Ding-Xuan Zhou

Abstract: In this paper, we aim at establishing an approximation theory and a learning theory of distribution regression via a fully connected neural network (FNN). In contrast to the classical regression methods, the input variables of distribution regression are probability measures. Then we often need to perform a second-stage sampling process to approximate the actual information of the distribution. On the other hand, the classical neural network structure requires the input variable to be a vector. When the input samples are probability distributions, the traditional deep neural network method cannot be directly used and the difficulty arises for distribution regression. A well-defined neural network structure for distribution inputs is intensively desirable. There is no mathematical model and theoretical analysis on neural network realization of distribution regression. To overcome technical difficulties and address this issue, we establish a novel fully connected neural network framework to realize an approximation theory of functionals defined on the space of Borel probability measures. Furthermore, based on the established functional approximation results, in the hypothesis space induced by the novel FNN structure with distribution inputs, almost optimal learning rates for the proposed distribution regression model up to logarithmic terms are derived via a novel two-stage error decomposition technique.

1.ALPCAH: Sample-wise Heteroscedastic PCA with Tail Singular Value Regularization

Authors:Javier Salazar Cavazos, Jeffrey A. Fessler, Laura Balzano

Abstract: Principal component analysis (PCA) is a key tool in the field of data dimensionality reduction that is useful for various data science problems. However, many applications involve heterogeneous data that varies in quality due to noise characteristics associated with different sources of the data. Methods that deal with this mixed dataset are known as heteroscedastic methods. Current methods like HePPCAT make Gaussian assumptions of the basis coefficients that may not hold in practice. Other methods such as Weighted PCA (WPCA) assume the noise variances are known, which may be difficult to know in practice. This paper develops a PCA method that can estimate the sample-wise noise variances and use this information in the model to improve the estimate of the subspace basis associated with the low-rank structure of the data. This is done without distributional assumptions of the low-rank component and without assuming the noise variances are known. Simulations show the effectiveness of accounting for such heteroscedasticity in the data, the benefits of using such a method with all of the data versus retaining only good data, and comparisons are made against other PCA methods established in the literature like PCA, Robust PCA (RPCA), and HePPCAT. Code available at

1.Using Random Effects Machine Learning Algorithms to Identify Vulnerability to Depression

Authors:Runa Bhaumik, Jonathan Stange

Abstract: Background: Reliable prediction of clinical progression over time can improve the outcomes of depression. Little work has been done integrating various risk factors for depression, to determine the combinations of factors with the greatest utility for identifying which individuals are at the greatest risk. Method: This study demonstrates that data-driven machine learning (ML) methods such as RE-EM (Random Effects/Expectation Maximization) trees and MERF (Mixed Effects Random Forest) can be applied to reliably identify variables that have the greatest utility for classifying subgroups at greatest risk for depression. 185 young adults completed measures of depression risk, including rumination, worry, negative cognitive styles, cognitive and coping flexibilities, and negative life events, along with symptoms of depression. We trained RE-EM trees and MERF algorithms and compared them to traditional linear mixed models (LMMs) predicting depressive symptoms prospectively and concurrently with cross-validation. Results: Our results indicated that the RE-EM tree and MERF methods model complex interactions, identify subgroups of individuals and predict depression severity comparable to LMM. Further, machine learning models determined that brooding, negative life events, negative cognitive styles, and perceived control were the most relevant predictors of future depression levels. Conclusions: Random effects machine learning models have the potential for high clinical utility and can be leveraged for interventions to reduce vulnerability to depression.

2.Monte Carlo Sampling without Isoperimetry: A Reverse Diffusion Approach

Authors:Xunpeng Huang, Hanze Dong, Yifan Hao, Yian Ma, Tong Zhang

Abstract: The efficacy of modern generative models is commonly contingent upon the precision of score estimation along the diffusion path, with a focus on diffusion models and their ability to generate high-quality data samples. This study delves into the potentialities of posterior sampling through reverse diffusion. An examination of the sampling literature reveals that score estimation can be transformed into a mean estimation problem via the decomposition of the transition kernel. By estimating the mean of the auxiliary distribution, the reverse diffusion process can give rise to a novel posterior sampling algorithm, which diverges from traditional gradient-based Markov Chain Monte Carlo (MCMC) methods. We provide the convergence analysis in total variation distance and demonstrate that the isoperimetric dependency of the proposed algorithm is comparatively lower than that observed in conventional MCMC techniques, which justifies the superior performance for high dimensional sampling with error tolerance. Our analytical framework offers fresh perspectives on the complexity of score estimation at various time points, as denoted by the properties of the auxiliary distribution.

3.DiffFlow: A Unified SDE Framework for Score-Based Diffusion Models and Generative Adversarial Networks

Authors:Jingwei Zhang, Han Shi, Jincheng Yu, Enze Xie, Zhenguo Li

Abstract: Generative models can be categorized into two types: explicit generative models that define explicit density forms and allow exact likelihood inference, such as score-based diffusion models (SDMs) and normalizing flows; implicit generative models that directly learn a transformation from the prior to the data distribution, such as generative adversarial nets (GANs). While these two types of models have shown great success, they suffer from respective limitations that hinder them from achieving fast sampling and high sample quality simultaneously. In this paper, we propose a unified theoretic framework for SDMs and GANs. We shown that: i) the learning dynamics of both SDMs and GANs can be described as a novel SDE named Discriminator Denoising Diffusion Flow (DiffFlow) where the drift can be determined by some weighted combinations of scores of the real data and the generated data; ii) By adjusting the relative weights between different score terms, we can obtain a smooth transition between SDMs and GANs while the marginal distribution of the SDE remains invariant to the change of the weights; iii) we prove the asymptotic optimality and maximal likelihood training scheme of the DiffFlow dynamics; iv) under our unified theoretic framework, we introduce several instantiations of the DiffFLow that provide new algorithms beyond GANs and SDMs with exact likelihood inference and have potential to achieve flexible trade-off between high sample quality and fast sampling speed.

4.Absorbing Phase Transitions in Artificial Deep Neural Networks

Authors:Keiichi Tamai, Tsuyoshi Okubo, Truong Vinh Truong Duy, Naotake Natori, Synge Todo

Abstract: Theoretical understanding of the behavior of infinitely-wide neural networks has been rapidly developed for various architectures due to the celebrated mean-field theory. However, there is a lack of a clear, intuitive framework for extending our understanding to finite networks that are of more practical and realistic importance. In the present contribution, we demonstrate that the behavior of properly initialized neural networks can be understood in terms of universal critical phenomena in absorbing phase transitions. More specifically, we study the order-to-chaos transition in the fully-connected feedforward neural networks and the convolutional ones to show that (i) there is a well-defined transition from the ordered state to the chaotics state even for the finite networks, and (ii) difference in architecture is reflected in that of the universality class of the transition. Remarkably, the finite-size scaling can also be successfully applied, indicating that intuitive phenomenological argument could lead us to semi-quantitative description of the signal propagation dynamics.

5.Conditional independence testing under model misspecification

Authors:Felipe Maia Polo, Yuekai Sun, Moulinath Banerjee

Abstract: Conditional independence (CI) testing is fundamental and challenging in modern statistics and machine learning. Many modern methods for CI testing rely on powerful supervised learning methods to learn regression functions or Bayes predictors as an intermediate step. Although the methods are guaranteed to control Type-I error when the supervised learning methods accurately estimate the regression functions or Bayes predictors, their behavior is less understood when they fail due to model misspecification. In a broader sense, model misspecification can arise even when universal approximators (e.g., deep neural nets) are employed. Then, we study the performance of regression-based CI tests under model misspecification. Namely, we propose new approximations or upper bounds for the testing errors of three regression-based tests that depend on misspecification errors. Moreover, we introduce the Rao-Blackwellized Predictor Test (RBPT), a novel regression-based CI test robust against model misspecification. Finally, we conduct experiments with artificial and real data, showcasing the usefulness of our theory and methods.

1.Approximate information for efficient exploration-exploitation strategies

Authors:Alex Barbier-Chebbah IP, CNRS, UPCité, Christian L. Vestergaard IP, CNRS, UPCité, Jean-Baptiste Masson IP, CNRS, UPCité

Abstract: This paper addresses the exploration-exploitation dilemma inherent in decision-making, focusing on multi-armed bandit problems. The problems involve an agent deciding whether to exploit current knowledge for immediate gains or explore new avenues for potential long-term rewards. We here introduce a novel algorithm, approximate information maximization (AIM), which employs an analytical approximation of the entropy gradient to choose which arm to pull at each point in time. AIM matches the performance of Infomax and Thompson sampling while also offering enhanced computational speed, determinism, and tractability. Empirical evaluation of AIM indicates its compliance with the Lai-Robbins asymptotic bound and demonstrates its robustness for a range of priors. Its expression is tunable, which allows for specific optimization in various settings.

2.Last layer state space model for representation learning and uncertainty quantification

Authors:Max Cohen TSP, Maurice Charbit TSP, Sylvain Le Corff TSP

Abstract: As sequential neural architectures become deeper and more complex, uncertainty estimation is more and more challenging. Efforts in quantifying uncertainty often rely on specific training procedures, and bear additional computational costs due to the dimensionality of such models. In this paper, we propose to decompose a classification or regression task in two steps: a representation learning stage to learn low-dimensional states, and a state space model for uncertainty estimation. This approach allows to separate representation learning and design of generative models. We demonstrate how predictive distributions can be estimated on top of an existing and trained neural network, by adding a state space-based last layer whose parameters are estimated with Sequential Monte Carlo methods. We apply our proposed methodology to the hourly estimation of Electricity Transformer Oil temperature, a publicly benchmarked dataset. Our model accounts for the noisy data structure, due to unknown or unavailable variables, and is able to provide confidence intervals on predictions.

3.Fast Optimal Transport through Sliced Wasserstein Generalized Geodesics

Authors:Guillaume Mahey, Laetitia Chapel, Gilles Gasso, Clément Bonet, Nicolas Courty

Abstract: Wasserstein distance (WD) and the associated optimal transport plan have been proven useful in many applications where probability measures are at stake. In this paper, we propose a new proxy of the squared WD, coined min-SWGG, that is based on the transport map induced by an optimal one-dimensional projection of the two input distributions. We draw connections between min-SWGG and Wasserstein generalized geodesics in which the pivot measure is supported on a line. We notably provide a new closed form for the exact Wasserstein distance in the particular case of one of the distributions supported on a line allowing us to derive a fast computational scheme that is amenable to gradient descent optimization. We show that min-SWGG is an upper bound of WD and that it has a complexity similar to as Sliced-Wasserstein, with the additional feature of providing an associated transport plan. We also investigate some theoretical properties such as metricity, weak convergence, computational and topological properties. Empirical evidences support the benefits of min-SWGG in various contexts, from gradient flows, shape matching and image colorization, among others.

4.Generalization Guarantees via Algorithm-dependent Rademacher Complexity

Authors:Sarah Sachs, Tim van Erven, Liam Hodgkinson, Rajiv Khanna, Umut Simsekli

Abstract: Algorithm- and data-dependent generalization bounds are required to explain the generalization behavior of modern machine learning algorithms. In this context, there exists information theoretic generalization bounds that involve (various forms of) mutual information, as well as bounds based on hypothesis set stability. We propose a conceptually related, but technically distinct complexity measure to control generalization error, which is the empirical Rademacher complexity of an algorithm- and data-dependent hypothesis class. Combining standard properties of Rademacher complexity with the convenient structure of this class, we are able to (i) obtain novel bounds based on the finite fractal dimension, which (a) extend previous fractal dimension-type bounds from continuous to finite hypothesis classes, and (b) avoid a mutual information term that was required in prior work; (ii) we greatly simplify the proof of a recent dimension-independent generalization bound for stochastic gradient descent; and (iii) we easily recover results for VC classes and compression schemes, similar to approaches based on conditional mutual information.

5.FEMDA: Une méthode de classification robuste et flexible

Authors:Pierre Houdouin, Matthieu Jonckheere, Frederic Pascal

Abstract: Linear and Quadratic Discriminant Analysis (LDA and QDA) are well-known classical methods but can heavily suffer from non-Gaussian distributions and/or contaminated datasets, mainly because of the underlying Gaussian assumption that is not robust. This paper studies the robustness to scale changes in the data of a new discriminant analysis technique where each data point is drawn by its own arbitrary Elliptically Symmetrical (ES) distribution and its own arbitrary scale parameter. Such a model allows for possibly very heterogeneous, independent but non-identically distributed samples. The new decision rule derived is simple, fast, and robust to scale changes in the data compared to other state-of-the-art method

6.Algorithme EM régularisé

Authors:Pierre Houdouin, Matthieu Jonkcheere, Frederic Pascal

Abstract: Expectation-Maximization (EM) algorithm is a widely used iterative algorithm for computing maximum likelihood estimate when dealing with Gaussian Mixture Model (GMM). When the sample size is smaller than the data dimension, this could lead to a singular or poorly conditioned covariance matrix and, thus, to performance reduction. This paper presents a regularized version of the EM algorithm that efficiently uses prior knowledge to cope with a small sample size. This method aims to maximize a penalized GMM likelihood where regularized estimation may ensure positive definiteness of covariance matrix updates by shrinking the estimators towards some structured target covariance matrices. Finally, experiments on real data highlight the good performance of the proposed algorithm for clustering purposes

1.Trading-Off Payments and Accuracy in Online Classification with Paid Stochastic Experts

Authors:Dirk van der Hoeven, Ciara Pike-Burke, Hao Qiu, Nicolo Cesa-Bianchi

Abstract: We investigate online classification with paid stochastic experts. Here, before making their prediction, each expert must be paid. The amount that we pay each expert directly influences the accuracy of their prediction through some unknown Lipschitz "productivity" function. In each round, the learner must decide how much to pay each expert and then make a prediction. They incur a cost equal to a weighted sum of the prediction error and upfront payments for all experts. We introduce an online learning algorithm whose total cost after $T$ rounds exceeds that of a predictor which knows the productivity of all experts in advance by at most $\mathcal{O}(K^2(\log T)\sqrt{T})$ where $K$ is the number of experts. In order to achieve this result, we combine Lipschitz bandits and online classification with surrogate losses. These tools allow us to improve upon the bound of order $T^{2/3}$ one would obtain in the standard Lipschitz bandit setting. Our algorithm is empirically evaluated on synthetic data

2.MADS: Modulated Auto-Decoding SIREN for time series imputation

Authors:Tom Bamford, Elizabeth Fons, Yousef El-Laham, Svitlana Vyetrenko

Abstract: Time series imputation remains a significant challenge across many fields due to the potentially significant variability in the type of data being modelled. Whilst traditional imputation methods often impose strong assumptions on the underlying data generation process, limiting their applicability, researchers have recently begun to investigate the potential of deep learning for this task, inspired by the strong performance shown by these models in both classification and regression problems across a range of applications. In this work we propose MADS, a novel auto-decoding framework for time series imputation, built upon implicit neural representations. Our method leverages the capabilities of SIRENs for high fidelity reconstruction of signals and irregular data, and combines it with a hypernetwork architecture which allows us to generalise by learning a prior over the space of time series. We evaluate our model on two real-world datasets, and show that it outperforms state-of-the-art methods for time series imputation. On the human activity dataset, it improves imputation performance by at least 40%, while on the air quality dataset it is shown to be competitive across all metrics. When evaluated on synthetic data, our model results in the best average rank across different dataset configurations over all baselines.

3.Transport, Variational Inference and Diffusions: with Applications to Annealed Flows and Schrödinger Bridges

Authors:Francisco Vargas, Nikolas Nüsken

Abstract: This paper explores the connections between optimal transport and variational inference, with a focus on forward and reverse time stochastic differential equations and Girsanov transformations.We present a principled and systematic framework for sampling and generative modelling centred around divergences on path space. Our work culminates in the development of a novel score-based annealed flow technique (with connections to Jarzynski and Crooks identities from statistical physics) and a regularised iterative proportional fitting (IPF)-type objective, departing from the sequential nature of standard IPF. Through a series of generative modelling examples and a double-well-based rare event task, we showcase the potential of the proposed methods.

4.Supervised Manifold Learning via Random Forest Geometry-Preserving Proximities

Authors:Jake S. Rhodes

Abstract: Manifold learning approaches seek the intrinsic, low-dimensional data structure within a high-dimensional space. Mainstream manifold learning algorithms, such as Isomap, UMAP, $t$-SNE, Diffusion Map, and Laplacian Eigenmaps do not use data labels and are thus considered unsupervised. Existing supervised extensions of these methods are limited to classification problems and fall short of uncovering meaningful embeddings due to their construction using order non-preserving, class-conditional distances. In this paper, we show the weaknesses of class-conditional manifold learning quantitatively and visually and propose an alternate choice of kernel for supervised dimensionality reduction using a data-geometry-preserving variant of random forest proximities as an initialization for manifold learning methods. We show that local structure preservation using these proximities is near universal across manifold learning approaches and global structure is properly maintained using diffusion-based algorithms.

1.Efficient uniform approximation using Random Vector Functional Link networks

Authors:Palina Salanevich, Olov Schavemaker

Abstract: A Random Vector Functional Link (RVFL) network is a depth-2 neural network with random inner weights and biases. As only the outer weights of such architectures need to be learned, the learning process boils down to a linear optimization task, allowing one to sidestep the pitfalls of nonconvex optimization problems. In this paper, we prove that an RVFL with ReLU activation functions can approximate Lipschitz continuous functions provided its hidden layer is exponentially wide in the input dimension. Although it has been established before that such approximation can be achieved in $L_2$ sense, we prove it for $L_\infty$ approximation error and Gaussian inner weights. To the best of our knowledge, our result is the first of this kind. We give a nonasymptotic lower bound for the number of hidden layer nodes, depending on, among other things, the Lipschitz constant of the target function, the desired accuracy, and the input dimension. Our method of proof is rooted in probability theory and harmonic analysis.

2.Generalized Time Warping Invariant Dictionary Learning for Time Series Classification and Clustering

Authors:Ruiyu Xu, Chao Wang, Yongxiang Li, Jianguo Wu

Abstract: Dictionary learning is an effective tool for pattern recognition and classification of time series data. Among various dictionary learning techniques, the dynamic time warping (DTW) is commonly used for dealing with temporal delays, scaling, transformation, and many other kinds of temporal misalignments issues. However, the DTW suffers overfitting or information loss due to its discrete nature in aligning time series data. To address this issue, we propose a generalized time warping invariant dictionary learning algorithm in this paper. Our approach features a generalized time warping operator, which consists of linear combinations of continuous basis functions for facilitating continuous temporal warping. The integration of the proposed operator and the dictionary learning is formulated as an optimization problem, where the block coordinate descent method is employed to jointly optimize warping paths, dictionaries, and sparseness coefficients. The optimized results are then used as hyperspace distance measures to feed classification and clustering algorithms. The superiority of the proposed method in terms of dictionary learning, classification, and clustering is validated through ten sets of public datasets in comparing with various benchmark methods.

3.The Shaped Transformer: Attention Models in the Infinite Depth-and-Width Limit

Authors:Lorenzo Noci, Chuning Li, Mufan Bill Li, Bobby He, Thomas Hofmann, Chris Maddison, Daniel M. Roy

Abstract: In deep learning theory, the covariance matrix of the representations serves as a proxy to examine the network's trainability. Motivated by the success of Transformers, we study the covariance matrix of a modified Softmax-based attention model with skip connections in the proportional limit of infinite-depth-and-width. We show that at initialization the limiting distribution can be described by a stochastic differential equation (SDE) indexed by the depth-to-width ratio. To achieve a well-defined stochastic limit, the Transformer's attention mechanism is modified by centering the Softmax output at identity, and scaling the Softmax logits by a width-dependent temperature parameter. We examine the stability of the network through the corresponding SDE, showing how the scale of both the drift and diffusion can be elegantly controlled with the aid of residual connections. The existence of a stable SDE implies that the covariance structure is well-behaved, even for very large depth and width, thus preventing the notorious issues of rank degeneracy in deep attention models. Finally, we show, through simulations, that the SDE provides a surprisingly good description of the corresponding finite-size model. We coin the name shaped Transformer for these architectural modifications.

4.Practical and Asymptotically Exact Conditional Sampling in Diffusion Models

Authors:Luhuan Wu, Brian L. Trippe, Christian A. Naesseth, David M. Blei, John P. Cunningham

Abstract: Diffusion models have been successful on a range of conditional generation tasks including molecular design and text-to-image generation. However, these achievements have primarily depended on task-specific conditional training or error-prone heuristic approximations. Ideally, a conditional generation method should provide exact samples for a broad range of conditional distributions without requiring task-specific training. To this end, we introduce the Twisted Diffusion Sampler, or TDS. TDS is a sequential Monte Carlo (SMC) algorithm that targets the conditional distributions of diffusion models. The main idea is to use twisting, an SMC technique that enjoys good computational efficiency, to incorporate heuristic approximations without compromising asymptotic exactness. We first find in simulation and on MNIST image inpainting and class-conditional generation tasks that TDS provides a computational statistical trade-off, yielding more accurate approximations with many particles but with empirical improvements over heuristics with as few as two particles. We then turn to motif-scaffolding, a core task in protein design, using a TDS extension to Riemannian diffusion models. On benchmark test cases, TDS allows flexible conditioning criteria and often outperforms the state of the art.

1.Understanding Pathologies of Deep Heteroskedastic Regression

Authors:Eliot Wong-Toi, Alex Boyd, Vincent Fortuin, Stephan Mandt

Abstract: Several recent studies have reported negative results when using heteroskedastic neural regression models to model real-world data. In particular, for overparameterized models, the mean and variance networks are powerful enough to either fit every single data point (while shrinking the predicted variances to zero), or to learn a constant prediction with an output variance exactly matching every predicted residual (i.e., explaining the targets as pure noise). This paper studies these difficulties from the perspective of statistical physics. We show that the observed instabilities are not specific to any neural network architecture but are already present in a field theory of an overparameterized conditional Gaussian likelihood model. Under light assumptions, we derive a nonparametric free energy that can be solved numerically. The resulting solutions show excellent qualitative agreement with empirical model fits on real-world data and, in particular, prove the existence of phase transitions, i.e., abrupt, qualitative differences in the behaviors of the regressors upon varying the regularization strengths on the two networks. Our work thus provides a theoretical explanation for the necessity to carefully regularize heteroskedastic regression models. Moreover, the insights from our theory suggest a scheme for optimizing this regularization which is quadratically more efficient than the naive approach.

2.Solving Kernel Ridge Regression with Gradient-Based Optimization Methods

Authors:Oskar Allerbo, Rebecka Jörnsten

Abstract: Kernel ridge regression, KRR, is a non-linear generalization of linear ridge regression. Here, we introduce an equivalent formulation of the objective function of KRR, opening up both for using other penalties than the ridge penalty and for studying kernel ridge regression from the perspective of gradient descent. Using a continuous-time perspective, we derive a closed-form solution, kernel gradient flow, KGF, with regularization through early stopping, which allows us to theoretically bound the differences between KGF and KRR. We generalize KRR by replacing the ridge penalty with the $\ell_1$ and $\ell_\infty$ penalties and utilize the fact that analogously to the similarities between KGF and KRR, the solutions obtained when using these penalties are very similar to those obtained from forward stagewise regression (also known as coordinate descent) and sign gradient descent in combination with early stopping. Thus the need for computationally heavy proximal gradient descent algorithms can be alleviated. We show theoretically and empirically how these penalties, and corresponding gradient-based optimization algorithms, produce signal-driven and robust regression solutions, respectively. We also investigate kernel gradient descent where the kernel is allowed to change during training, and theoretically address the effects this has on generalization. Based on our findings, we propose an update scheme for the bandwidth of translational-invariant kernels, where we let the bandwidth decrease to zero during training, thus circumventing the need for hyper-parameter selection. We demonstrate on real and synthetic data how decreasing the bandwidth during training outperforms using a constant bandwidth, selected by cross-validation and marginal likelihood maximization. We also show that using a decreasing bandwidth, we are able to achieve both zero training error and a double descent behavior.

3.Numerical Data Imputation for Multimodal Data Sets: A Probabilistic Nearest-Neighbor Kernel Density Approach

Authors:Floria Lalande, Kenji Doya

Abstract: Numerical data imputation algorithms replace missing values by estimates to leverage incomplete data sets. Current imputation methods seek to minimize the error between the unobserved ground truth and the imputed values. But this strategy can create artifacts leading to poor imputation in the presence of multimodal or complex distributions. To tackle this problem, we introduce the $k$NN$\times$KDE algorithm: a data imputation method combining nearest neighbor estimation ($k$NN) and density estimation with Gaussian kernels (KDE). We compare our method with previous data imputation methods using artificial and real-world data with different data missing scenarios and various data missing rates, and show that our method can cope with complex original data structure, yields lower data imputation errors, and provides probabilistic estimates with higher likelihood than current methods. We release the code in open-source for the community:

1.Variational Latent Discrete Representation for Time Series Modelling

Authors:Max Cohen, Maurice Charbit, Sylvain Le Corff

Abstract: Discrete latent space models have recently achieved performance on par with their continuous counterparts in deep variational inference. While they still face various implementation challenges, these models offer the opportunity for a better interpretation of latent spaces, as well as a more direct representation of naturally discrete phenomena. Most recent approaches propose to train separately very high-dimensional prior models on the discrete latent data which is a challenging task on its own. In this paper, we introduce a latent data model where the discrete state is a Markov chain, which allows fast end-to-end training. The performance of our generative model is assessed on a building management dataset and on the publicly available Electricity Transformer Dataset.

2.Adaptive Annealed Importance Sampling with Constant Rate Progress

Authors:Shirin Goshtasbpour, Victor Cohen, Fernando Perez-Cruz

Abstract: Annealed Importance Sampling (AIS) synthesizes weighted samples from an intractable distribution given its unnormalized density function. This algorithm relies on a sequence of interpolating distributions bridging the target to an initial tractable distribution such as the well-known geometric mean path of unnormalized distributions which is assumed to be suboptimal in general. In this paper, we prove that the geometric annealing corresponds to the distribution path that minimizes the KL divergence between the current particle distribution and the desired target when the feasible change in the particle distribution is constrained. Following this observation, we derive the constant rate discretization schedule for this annealing sequence, which adjusts the schedule to the difficulty of moving samples between the initial and the target distributions. We further extend our results to $f$-divergences and present the respective dynamics of annealing sequences based on which we propose the Constant Rate AIS (CR-AIS) algorithm and its efficient implementation for $\alpha$-divergences. We empirically show that CR-AIS performs well on multiple benchmark distributions while avoiding the computationally expensive tuning loop in existing Adaptive AIS.

3.Simulating counterfactuals

Authors:Juha Karvanen, Santtu Tikka, Matti Vihola

Abstract: Counterfactual inference considers a hypothetical intervention in a parallel world that shares some evidence with the factual world. If the evidence specifies a conditional distribution on a manifold, counterfactuals may be analytically intractable. We present an algorithm for simulating values from a counterfactual distribution where conditions can be set on both discrete and continuous variables. We show that the proposed algorithm can be presented as a particle filter leading to asymptotically valid inference. The algorithm is applied to fairness analysis in credit scoring.

4.PyBADS: Fast and robust black-box optimization in Python

Authors:Gurjeet Sangra Singh, Luigi Acerbi

Abstract: PyBADS is a Python implementation of the Bayesian Adaptive Direct Search (BADS) algorithm for fast and robust black-box optimization (Acerbi and Ma 2017). BADS is an optimization algorithm designed to efficiently solve difficult optimization problems where the objective function is rough (non-convex, non-smooth), mildly expensive (e.g., the function evaluation requires more than 0.1 seconds), possibly noisy, and gradient information is unavailable. With BADS, these issues are well addressed, making it an excellent choice for fitting computational models using methods such as maximum-likelihood estimation. The algorithm scales efficiently to black-box functions with up to $D \approx 20$ continuous input parameters and supports bounds or no constraints. PyBADS comes along with an easy-to-use Pythonic interface for running the algorithm and inspecting its results. PyBADS only requires the user to provide a Python function for evaluating the target function, and optionally other constraints. Extensive benchmarks on both artificial test problems and large real model-fitting problems models drawn from cognitive, behavioral and computational neuroscience, show that BADS performs on par with or better than many other common and state-of-the-art optimizers (Acerbi and Ma 2017), making it a general model-fitting tool which provides fast and robust solutions.

5.Approximate Message Passing for the Matrix Tensor Product Model

Authors:Riccardo Rossetti, Galen Reeves

Abstract: We propose and analyze an approximate message passing (AMP) algorithm for the matrix tensor product model, which is a generalization of the standard spiked matrix models that allows for multiple types of pairwise observations over a collection of latent variables. A key innovation for this algorithm is a method for optimally weighing and combining multiple estimates in each iteration. Building upon an AMP convergence theorem for non-separable functions, we prove a state evolution for non-separable functions that provides an asymptotically exact description of its performance in the high-dimensional limit. We leverage this state evolution result to provide necessary and sufficient conditions for recovery of the signal of interest. Such conditions depend on the singular values of a linear operator derived from an appropriate generalization of a signal-to-noise ratio for our model. Our results recover as special cases a number of recently proposed methods for contextual models (e.g., covariate assisted clustering) as well as inhomogeneous noise models.

1.Multi-output Ensembles for Multi-step Forecasting

Authors:Vitor Cerqueira, Luis Torgo

Abstract: This paper studies the application of ensembles composed of multi-output models for multi-step ahead forecasting problems. Dynamic ensembles have been commonly used for forecasting. However, these are typically designed for one-step-ahead tasks. On the other hand, the literature regarding the application of dynamic ensembles for multi-step ahead forecasting is scarce. Moreover, it is not clear how the combination rule is applied across the forecasting horizon. We carried out extensive experiments to analyze the application of dynamic ensembles for multi-step forecasting. We resorted to a case study with 3568 time series and an ensemble of 30 multi-output models. We discovered that dynamic ensembles based on arbitrating and windowing present the best performance according to average rank. Moreover, as the horizon increases, most approaches struggle to outperform a static ensemble that assigns equal weights to all models. The experiments are publicly available in a repository.

2.PWSHAP: A Path-Wise Explanation Model for Targeted Variables

Authors:Lucile Ter-Minassian, Oscar Clivio, Karla Diaz-Ordaz, Robin J. Evans, Chris Holmes

Abstract: Predictive black-box models can exhibit high accuracy but their opaque nature hinders their uptake in safety-critical deployment environments. Explanation methods (XAI) can provide confidence for decision-making through increased transparency. However, existing XAI methods are not tailored towards models in sensitive domains where one predictor is of special interest, such as a treatment effect in a clinical model, or ethnicity in policy models. We introduce Path-Wise Shapley effects (PWSHAP), a framework for assessing the targeted effect of a binary (e.g.~treatment) variable from a complex outcome model. Our approach augments the predictive model with a user-defined directed acyclic graph (DAG). The method then uses the graph alongside on-manifold Shapley values to identify effects along causal pathways whilst maintaining robustness to adversarial attacks. We establish error bounds for the identified path-wise Shapley effects and for Shapley values. We show PWSHAP can perform local bias and mediation analyses with faithfulness to the model. Further, if the targeted variable is randomised we can quantify local effect modification. We demonstrate the resolution, interpretability, and true locality of our approach on examples and a real-world experiment.

3.Leveraging Locality and Robustness to Achieve Massively Scalable Gaussian Process Regression

Authors:Robert Allison, Anthony Stephenson, Samuel F, Edward Pyzer-Knapp

Abstract: The accurate predictions and principled uncertainty measures provided by GP regression incur O(n^3) cost which is prohibitive for modern-day large-scale applications. This has motivated extensive work on computationally efficient approximations. We introduce a new perspective by exploring robustness properties and limiting behaviour of GP nearest-neighbour (GPnn) prediction. We demonstrate through theory and simulation that as the data-size n increases, accuracy of estimated parameters and GP model assumptions become increasingly irrelevant to GPnn predictive accuracy. Consequently, it is sufficient to spend small amounts of work on parameter estimation in order to achieve high MSE accuracy, even in the presence of gross misspecification. In contrast, as n tends to infinity, uncertainty calibration and NLL are shown to remain sensitive to just one parameter, the additive noise-variance; but we show that this source of inaccuracy can be corrected for, thereby achieving both well-calibrated uncertainty measures and accurate predictions at remarkably low computational cost. We exhibit a very simple GPnn regression algorithm with stand-out performance compared to other state-of-the-art GP approximations as measured on large UCI datasets. It operates at a small fraction of those other methods' training costs, for example on a basic laptop taking about 30 seconds to train on a dataset of size n = 1.6 x 10^6.

4.Leveraging Task Structures for Improved Identifiability in Neural Network Representations

Authors:Wenlin Chen, Julien Horwood, Juyeon Heo, José Miguel Hernández-Lobato

Abstract: This work extends the theory of identifiability in supervised learning by considering the consequences of having access to a distribution of tasks. In such cases, we show that identifiability is achievable even in the case of regression, extending prior work restricted to the single-task classification case. Furthermore, we show that the existence of a task distribution which defines a conditional prior over latent variables reduces the equivalence class for identifiability to permutations and scaling, a much stronger and more useful result. When we further assume a causal structure over these tasks, our approach enables simple maximum marginal likelihood optimization together with downstream applicability to causal representation learning. Empirically, we validate that our model outperforms more general unsupervised models in recovering canonical representations for synthetic and real-world data.

1.On tracking varying bounds when forecasting bounded time series

Authors:Amandine Pierrot, Pierre Pinson

Abstract: We consider a new framework where a continuous, though bounded, random variable has unobserved bounds that vary over time. In the context of univariate time series, we look at the bounds as parameters of the distribution of the bounded random variable. We introduce an extended log-likelihood estimation and design algorithms to track the bound through online maximum likelihood estimation. Since the resulting optimization problem is not convex, we make use of recent theoretical results on Normalized Gradient Descent (NGD) for quasiconvex optimization, to eventually derive an Online Normalized Gradient Descent algorithm. We illustrate and discuss the workings of our approach based on both simulation studies and a real-world wind power forecasting problem.

2.Prediction under Latent Subgroup Shifts with High-Dimensional Observations

Authors:William I. Walker, Arthur Gretton, Maneesh Sahani

Abstract: We introduce a new approach to prediction in graphical models with latent-shift adaptation, i.e., where source and target environments differ in the distribution of an unobserved confounding latent variable. Previous work has shown that as long as "concept" and "proxy" variables with appropriate dependence are observed in the source environment, the latent-associated distributional changes can be identified, and target predictions adapted accurately. However, practical estimation methods do not scale well when the observations are complex and high-dimensional, even if the confounding latent is categorical. Here we build upon a recently proposed probabilistic unsupervised learning framework, the recognition-parametrised model (RPM), to recover low-dimensional, discrete latents from image observations. Applied to the problem of latent shifts, our novel form of RPM identifies causal latent structure in the source environment, and adapts properly to predict in the target. We demonstrate results in settings where predictor and proxy are high-dimensional images, a context to which previous methods fail to scale.

3.Two derivations of Principal Component Analysis on datasets of distributions

Authors:Vlad Niculae

Abstract: In this brief note, we formulate Principal Component Analysis (PCA) over datasets consisting not of points but of distributions, characterized by their location and covariance. Just like the usual PCA on points can be equivalently derived via a variance-maximization principle and via a minimization of reconstruction error, we derive a closed-form solution for distributional PCA from both of these perspectives.

4.Efficient Model Selection for Predictive Pattern Mining Model by Safe Pattern Pruning

Authors:Takumi Yoshida, Hiroyuki Hanada, Kazuya Nakagawa, Kouichi Taji, Koji Tsuda, Ichiro Takeuchi

Abstract: Predictive pattern mining is an approach used to construct prediction models when the input is represented by structured data, such as sets, graphs, and sequences. The main idea behind predictive pattern mining is to build a prediction model by considering substructures, such as subsets, subgraphs, and subsequences (referred to as patterns), present in the structured data as features of the model. The primary challenge in predictive pattern mining lies in the exponential growth of the number of patterns with the complexity of the structured data. In this study, we propose the Safe Pattern Pruning (SPP) method to address the explosion of pattern numbers in predictive pattern mining. We also discuss how it can be effectively employed throughout the entire model building process in practical data analysis. To demonstrate the effectiveness of the proposed method, we conduct numerical experiments on regression and classification problems involving sets, graphs, and sequences.

5.A New Paradigm for Generative Adversarial Networks based on Randomized Decision Rules

Authors:Sehwan Kim, Qifan Song, Faming Liang

Abstract: The Generative Adversarial Network (GAN) was recently introduced in the literature as a novel machine learning method for training generative models. It has many applications in statistics such as nonparametric clustering and nonparametric conditional independence tests. However, training the GAN is notoriously difficult due to the issue of mode collapse, which refers to the lack of diversity among generated data. In this paper, we identify the reasons why the GAN suffers from this issue, and to address it, we propose a new formulation for the GAN based on randomized decision rules. In the new formulation, the discriminator converges to a fixed point while the generator converges to a distribution at the Nash equilibrium. We propose to train the GAN by an empirical Bayes-like method by treating the discriminator as a hyper-parameter of the posterior distribution of the generator. Specifically, we simulate generators from its posterior distribution conditioned on the discriminator using a stochastic gradient Markov chain Monte Carlo (MCMC) algorithm, and update the discriminator using stochastic gradient descent along with simulations of the generators. We establish convergence of the proposed method to the Nash equilibrium. Apart from image generation, we apply the proposed method to nonparametric clustering and nonparametric conditional independence tests. A portion of the numerical results is presented in the supplementary material.

1.Generalized Low-Rank Update: Model Parameter Bounds for Low-Rank Training Data Modifications

Authors:Hiroyuki Hanada, Noriaki Hashimoto, Kouichi Taji, Ichiro Takeuchi

Abstract: In this study, we have developed an incremental machine learning (ML) method that efficiently obtains the optimal model when a small number of instances or features are added or removed. This problem holds practical importance in model selection, such as cross-validation (CV) and feature selection. Among the class of ML methods known as linear estimators, there exists an efficient model update framework called the low-rank update that can effectively handle changes in a small number of rows and columns within the data matrix. However, for ML methods beyond linear estimators, there is currently no comprehensive framework available to obtain knowledge about the updated solution within a specific computational complexity. In light of this, our study introduces a method called the Generalized Low-Rank Update (GLRU) which extends the low-rank update framework of linear estimators to ML methods formulated as a certain class of regularized empirical risk minimization, including commonly used methods such as SVM and logistic regression. The proposed GLRU method not only expands the range of its applicability but also provides information about the updated solutions with a computational complexity proportional to the amount of dataset changes. To demonstrate the effectiveness of the GLRU method, we conduct experiments showcasing its efficiency in performing cross-validation and feature selection compared to other baseline methods.

2.Robust Statistical Comparison of Random Variables with Locally Varying Scale of Measurement

Authors:Christoph Jansen, Georg Schollmeyer, Hannah Blocher, Julian Rodemann, Thomas Augustin

Abstract: Spaces with locally varying scale of measurement, like multidimensional structures with differently scaled dimensions, are pretty common in statistics and machine learning. Nevertheless, it is still understood as an open question how to exploit the entire information encoded in them properly. We address this problem by considering an order based on (sets of) expectations of random variables mapping into such non-standard spaces. This order contains stochastic dominance and expectation order as extreme cases when no, or respectively perfect, cardinal structure is given. We derive a (regularized) statistical test for our proposed generalized stochastic dominance (GSD) order, operationalize it by linear optimization, and robustify it by imprecise probability models. Our findings are illustrated with data from multidimensional poverty measurement, finance, and medicine.

3.Mitigating Discrimination in Insurance with Wasserstein Barycenters

Authors:Arthur Charpentier, François Hu, Philipp Ratz

Abstract: The insurance industry is heavily reliant on predictions of risks based on characteristics of potential customers. Although the use of said models is common, researchers have long pointed out that such practices perpetuate discrimination based on sensitive features such as gender or race. Given that such discrimination can often be attributed to historical data biases, an elimination or at least mitigation is desirable. With the shift from more traditional models to machine-learning based predictions, calls for greater mitigation have grown anew, as simply excluding sensitive variables in the pricing process can be shown to be ineffective. In this article, we first investigate why predictions are a necessity within the industry and why correcting biases is not as straightforward as simply identifying a sensitive variable. We then propose to ease the biases through the use of Wasserstein barycenters instead of simple scaling. To demonstrate the effects and effectiveness of the approach we employ it on real data and discuss its implications.

4.Inferring the finest pattern of mutual independence from data

Authors:G. Marrelec, A. Giron

Abstract: For a random variable $X$, we are interested in the blind extraction of its finest mutual independence pattern $\mu ( X )$. We introduce a specific kind of independence that we call dichotomic. If $\Delta ( X )$ stands for the set of all patterns of dichotomic independence that hold for $X$, we show that $\mu ( X )$ can be obtained as the intersection of all elements of $\Delta ( X )$. We then propose a method to estimate $\Delta ( X )$ when the data are independent and identically (i.i.d.) realizations of a multivariate normal distribution. If $\hat{\Delta} ( X )$ is the estimated set of valid patterns of dichotomic independence, we estimate $\mu ( X )$ as the intersection of all patterns of $\hat{\Delta} ( X )$. The method is tested on simulated data, showing its advantages and limits. We also consider an application to a toy example as well as to experimental data.

1.Explaining human body responses in random vibration: Effect of motion direction, sitting posture, and anthropometry

Authors:M. M. Cvetković, R. Desai, K. N. de Winkel, G. Papaioannou, R. Happee

Abstract: This study investigates the effects of anthropometric attributes, biological sex, and posture on translational body kinematic responses in translational vibrations. In total, 35 participants were recruited. Perturbations were applied on a standard car seat using a motion-based platform with 0.1 to 12.0 Hz random noise signals, with 0.3 m/s2 rms acceleration, for 60 seconds. Multiple linear regression models (three basic models and one advanced model, including interactions between predictors) were created to determine the most influential predictors of peak translational gains in the frequency domain per body segment (pelvis, trunk, and head). The models introduced experimentally manipulated factors (motion direction, posture, measured anthropometric attributes, and biological sex) as predictors. Effects of included predictors on the model fit were estimated. Basic linear regression models could explain over 70% of peak body segments' kinematic body response (where the R2 adjusted was 0.728). The inclusion of additional predictors (posture, body height and weight, and biological sex) did enhance the model fit, but not significantly (R2 adjusted was 0.730). The multiple stepwise linear regression, including interactions between predictors, accounted for the data well with an adjusted R2 of 0.907. The present study shows that perturbation direction and body segment kinematics are crucial factors influencing peak translational gains. Besides the body segments' response, perturbation direction was the strongest predictor. Adopted postures and biological sex do not significantly affect kinematic responses.

2.More PAC-Bayes bounds: From bounded losses, to losses with general tail behaviors, to anytime-validity

Authors:Borja Rodríguez-Gálvez, Ragnar Thobaben, Mikael Skoglund

Abstract: In this paper, we present new high-probability PAC-Bayes bounds for different types of losses. Firstly, for losses with a bounded range, we present a strengthened version of Catoni's bound that holds uniformly for all parameter values. This leads to new fast rate and mixed rate bounds that are interpretable and tighter than previous bounds in the literature. Secondly, for losses with more general tail behaviors, we introduce two new parameter-free bounds: a PAC-Bayes Chernoff analogue when the loss' cumulative generating function is bounded, and a bound when the loss' second moment is bounded. These two bounds are obtained using a new technique based on a discretization of the space of possible events for the "in probability" parameter optimization problem. Finally, we extend all previous results to anytime-valid bounds using a simple technique applicable to any existing bound.

1.Deep graph kernel point processes

Authors:Zheng Dong, Matthew Repasky, Xiuyuan Cheng, Yao Xie

Abstract: Point process models are widely used to analyze asynchronous events occurring within a graph that reflect how different types of events influence one another. Predicting future events' times and types is a crucial task, and the size and topology of the graph add to the challenge of the problem. Recent neural point process models unveil the possibility of capturing intricate inter-event-category dependencies. However, such methods utilize an unfiltered history of events, including all event categories in the intensity computation for each target event type. In this work, we propose a graph point process method where event interactions occur based on a latent graph topology. The corresponding undirected graph has nodes representing event categories and edges indicating potential contribution relationships. We then develop a novel deep graph kernel to characterize the triggering and inhibiting effects between events. The intrinsic influence structures are incorporated via the graph neural network (GNN) model used to represent the learnable kernel. The computational efficiency of the GNN approach allows our model to scale to large graphs. Comprehensive experiments on synthetic and real-world data show the superior performance of our approach against the state-of-the-art methods in predicting future events and uncovering the relational structure among data.

2.A Bayesian Take on Gaussian Process Networks

Authors:Enrico Giudice, Jack Kuipers, Giusi Moffa

Abstract: Gaussian Process Networks (GPNs) are a class of directed graphical models which employ Gaussian processes as priors for the conditional expectation of each variable given its parents in the network. The model allows describing continuous joint distributions in a compact but flexible manner with minimal parametric assumptions on the dependencies between variables. Bayesian structure learning of GPNs requires computing the posterior over graphs of the network and is computationally infeasible even in low dimensions. This work implements Monte Carlo and Markov Chain Monte Carlo methods to sample from the posterior distribution of network structures. As such, the approach follows the Bayesian paradigm, comparing models via their marginal likelihood and computing the posterior probability of the GPN features. Simulation studies show that our method outperforms state-of-the-art algorithms in recovering the graphical structure of the network and provides an accurate approximation of its posterior distribution.

3.Computing large deviation prefactors of stochastic dynamical systems based on machine learning

Authors:Yang Li, Shenglan Yuan, Linghongzhi Lu, Xianbin Liu

Abstract: In this paper, we present large deviation theory that characterizes the exponential estimate for rare events of stochastic dynamical systems in the limit of weak noise. We aim to consider next-to-leading-order approximation for more accurate calculation of mean exit time via computing large deviation prefactors with the research efforts of machine learning. More specifically, we design a neural network framework to compute quasipotential, most probable paths and prefactors based on the orthogonal decomposition of vector field. We corroborate the higher effectiveness and accuracy of our algorithm with a practical example. Numerical experiments demonstrate its powerful function in exploring internal mechanism of rare events triggered by weak random fluctuations.

4.Spatio-temporal DeepKriging for Interpolation and Probabilistic Forecasting

Authors:Pratik Nag, Ying Sun, Brian J Reich

Abstract: Gaussian processes (GP) and Kriging are widely used in traditional spatio-temporal mod-elling and prediction. These techniques typically presuppose that the data are observed from a stationary GP with parametric covariance structure. However, processes in real-world applications often exhibit non-Gaussianity and nonstationarity. Moreover, likelihood-based inference for GPs is computationally expensive and thus prohibitive for large datasets. In this paper we propose a deep neural network (DNN) based two-stage model for spatio-temporal interpolation and forecasting. Interpolation is performed in the first step, which utilizes a dependent DNN with the embedding layer constructed with spatio-temporal basis functions. For the second stage, we use Long-Short Term Memory (LSTM) and convolutional LSTM to forecast future observations at a given location. We adopt the quantile-based loss function in the DNN to provide probabilistic forecasting. Compared to Kriging, the proposed method does not require specifying covariance functions or making stationarity assumption, and is computationally efficient. Therefore, it is suitable for large-scale prediction of complex spatio-temporal processes. We apply our method to monthly $PM_{2.5}$ data at more than $200,000$ space-time locations from January 1999 to December 2022 for fast imputation of missing values and forecasts with uncertainties.

5.Efficient Large-scale Nonstationary Spatial Covariance Function Estimation Using Convolutional Neural Networks

Authors:Pratik Nag, Yiping Hong, Sameh Abdulah, Ghulam A. Qadir, Marc G. Genton, Ying Sun

Abstract: Spatial processes observed in various fields, such as climate and environmental science, often occur on a large scale and demonstrate spatial nonstationarity. Fitting a Gaussian process with a nonstationary Mat\'ern covariance is challenging. Previous studies in the literature have tackled this challenge by employing spatial partitioning techniques to estimate the parameters that vary spatially in the covariance function. The selection of partitions is an important consideration, but it is often subjective and lacks a data-driven approach. To address this issue, in this study, we utilize the power of Convolutional Neural Networks (ConvNets) to derive subregions from the nonstationary data. We employ a selection mechanism to identify subregions that exhibit similar behavior to stationary fields. In order to distinguish between stationary and nonstationary random fields, we conducted training on ConvNet using various simulated data. These simulations are generated from Gaussian processes with Mat\'ern covariance models under a wide range of parameter settings, ensuring adequate representation of both stationary and nonstationary spatial data. We assess the performance of the proposed method with synthetic and real datasets at a large scale. The results revealed enhanced accuracy in parameter estimations when relying on ConvNet-based partition compared to traditional user-defined approaches.

6.Convergence and concentration properties of constant step-size SGD through Markov chains

Authors:Ibrahim Merad, Stéphane Gaïffas

Abstract: We consider the optimization of a smooth and strongly convex objective using constant step-size stochastic gradient descent (SGD) and study its properties through the prism of Markov chains. We show that, for unbiased gradient estimates with mildly controlled variance, the iteration converges to an invariant distribution in total variation distance. We also establish this convergence in Wasserstein-2 distance under a relaxed assumption on the gradient noise distribution compared to previous work. Thanks to the invariance property of the limit distribution, our analysis shows that the latter inherits sub-Gaussian or sub-exponential concentration properties when these hold true for the gradient. This allows the derivation of high-confidence bounds for the final estimate. Finally, under such conditions in the linear case, we obtain a dimension-free deviation bound for the Polyak-Ruppert average of a tail sequence. All our results are non-asymptotic and their consequences are discussed through a few applications.

7.Time-Varying Transition Matrices with Multi-task Gaussian Processes

Authors:Ekin Ugurel

Abstract: In this paper, we present a kernel-based, multi-task Gaussian Process (GP) model for approximating the underlying function of an individual's mobility state using a time-inhomogeneous Markov Process with two states: moves and pauses. Our approach accounts for the correlations between the transition probabilities by creating a covariance matrix over the tasks. We also introduce time-variability by assuming that an individual's transition probabilities vary over time in response to exogenous variables. We enforce the stochasticity and non-negativity constraints of probabilities in a Markov process through the incorporation of a set of constraint points in the GP. We also discuss opportunities to speed up GP estimation and inference in this context by exploiting Toeplitz and Kronecker product structures. Our numerical experiments demonstrate the ability of our formulation to enforce the desired constraints while learning the functional form of transition probabilities.

8.Mean-field Analysis of Generalization Errors

Authors:Gholamali Aminian, Samuel N. Cohen, Łukasz Szpruch

Abstract: We propose a novel framework for exploring weak and $L_2$ generalization errors of algorithms through the lens of differential calculus on the space of probability measures. Specifically, we consider the KL-regularized empirical risk minimization problem and establish generic conditions under which the generalization error convergence rate, when training on a sample of size $n$, is $\mathcal{O}(1/n)$. In the context of supervised learning with a one-hidden layer neural network in the mean-field regime, these conditions are reflected in suitable integrability and regularity assumptions on the loss and activation functions.

9.Principles for Initialization and Architecture Selection in Graph Neural Networks with ReLU Activations

Authors:Gage DeZoort, Boris Hanin

Abstract: This article derives and validates three principles for initialization and architecture selection in finite width graph neural networks (GNNs) with ReLU activations. First, we theoretically derive what is essentially the unique generalization to ReLU GNNs of the well-known He-initialization. Our initialization scheme guarantees that the average scale of network outputs and gradients remains order one at initialization. Second, we prove in finite width vanilla ReLU GNNs that oversmoothing is unavoidable at large depth when using fixed aggregation operator, regardless of initialization. We then prove that using residual aggregation operators, obtained by interpolating a fixed aggregation operator with the identity, provably alleviates oversmoothing at initialization. Finally, we show that the common practice of using residual connections with a fixup-type initialization provably avoids correlation collapse in final layer features at initialization. Through ablation studies we find that using the correct initialization, residual aggregation operators, and residual connections in the forward pass significantly and reliably speeds up early training dynamics in deep ReLU GNNs on a variety of tasks.

10.Learning Costs for Structured Monge Displacements

Authors:Michal Klein, Aram-Alexandre Pooladian, Pierre Ablin, Eugène Ndiaye, Jonathan Niles-Weed, Marco Cuturi

Abstract: Optimal transport theory has provided machine learning with several tools to infer a push-forward map between densities from samples. While this theory has recently seen tremendous methodological developments in machine learning, its practical implementation remains notoriously difficult, because it is plagued by both computational and statistical challenges. Because of such difficulties, existing approaches rarely depart from the default choice of estimating such maps with the simple squared-Euclidean distance as the ground cost, $c(x,y)=\|x-y\|^2_2$. We follow a different path in this work, with the motivation of \emph{learning} a suitable cost structure to encourage maps to transport points along engineered features. We extend the recently proposed Monge-Bregman-Occam pipeline~\citep{cuturi2023monge}, that rests on an alternative cost formulation that is also cost-invariant $c(x,y)=h(x-y)$, but which adopts a more general form as $h=\tfrac12 \ell_2^2+\tau$, where $\tau$ is an appropriately chosen regularizer. We first propose a method that builds upon proximal gradient descent to generate ground truth transports for such structured costs, using the notion of $h$-transforms and $h$-concave potentials. We show more generally that such a method can be extended to compute $h$-transforms for entropic potentials. We study a regularizer that promotes transport displacements in low-dimensional spaces, and propose to learn such a basis change using Riemannian gradient descent on the Stiefel manifold. We show that these changes lead to estimators that are more robust and easier to interpret.

11.Accelerating Generalized Random Forests with Fixed-Point Trees

Authors:David Fleischer, David A. Stephens, Archer Yang

Abstract: Generalized random forests arXiv:1610.01271 build upon the well-established success of conventional forests (Breiman, 2001) to offer a flexible and powerful non-parametric method for estimating local solutions of heterogeneous estimating equations. Estimators are constructed by leveraging random forests as an adaptive kernel weighting algorithm and implemented through a gradient-based tree-growing procedure. By expressing this gradient-based approximation as being induced from a single Newton-Raphson root-finding iteration, and drawing upon the connection between estimating equations and fixed-point problems arXiv:2110.11074, we propose a new tree-growing rule for generalized random forests induced from a fixed-point iteration type of approximation, enabling gradient-free optimization, and yielding substantial time savings for tasks involving even modest dimensionality of the target quantity (e.g. multiple/multi-level treatment effects). We develop an asymptotic theory for estimators obtained from forests whose trees are grown through the fixed-point splitting rule, and provide numerical simulations demonstrating that the estimators obtained from such forests are comparable to those obtained from the more costly gradient-based rule.

12.Open Problem: Learning with Variational Objectives on Measures

Authors:Vivien Cabannes, Carles Domingo-Enrich

Abstract: The theory of statistical learning has focused on variational objectives expressed on functions. In this note, we discuss motivations to write similar objectives on measures, in particular to discuss out-of-distribution generalization and weakly-supervised learning. It raises a natural question: can one cast usual statistical learning results to objectives expressed on measures? Does the resulting construction lead to new algorithms of practical interest?

1.Vacant Holes for Unsupervised Detection of the Outliers in Compact Latent Representation

Authors:Misha Glazunov, Apostolis Zarras

Abstract: Detection of the outliers is pivotal for any machine learning model deployed and operated in real-world. It is essential for the Deep Neural Networks that were shown to be overconfident with such inputs. Moreover, even deep generative models that allow estimation of the probability density of the input fail in achieving this task. In this work, we concentrate on the specific type of these models: Variational Autoencoders (VAEs). First, we unveil a significant theoretical flaw in the assumption of the classical VAE model. Second, we enforce an accommodating topological property to the image of the deep neural mapping to the latent space: compactness to alleviate the flaw and obtain the means to provably bound the image within the determined limits by squeezing both inliers and outliers together. We enforce compactness using two approaches: (i) Alexandroff extension and (ii) fixed Lipschitz continuity constant on the mapping of the encoder of the VAEs. Finally and most importantly, we discover that the anomalous inputs predominantly tend to land on the vacant latent holes within the compact space, enabling their successful identification. For that reason, we introduce a specifically devised score for hole detection and evaluate the solution against several baseline benchmarks achieving promising results.

2.Trained Transformers Learn Linear Models In-Context

Authors:Ruiqi Zhang, Spencer Frei, Peter L. Bartlett

Abstract: Attention-based neural networks such as transformers have demonstrated a remarkable ability to exhibit in-context learning (ICL): Given a short prompt sequence of tokens from an unseen task, they can formulate relevant per-token and next-token predictions without any parameter updates. By embedding a sequence of labeled training data and unlabeled test data as a prompt, this allows for transformers to behave like supervised learning algorithms. Indeed, recent work has shown that when training transformer architectures over random instances of linear regression problems, these models' predictions mimic those of ordinary least squares. Towards understanding the mechanisms underlying this phenomenon, we investigate the dynamics of ICL in transformers with a single linear self-attention layer trained by gradient flow on linear regression tasks. We show that despite non-convexity, gradient flow with a suitable random initialization finds a global minimum of the objective function. At this global minimum, when given a test prompt of labeled examples from a new prediction task, the transformer achieves prediction error competitive with the best linear predictor over the test prompt distribution. We additionally characterize the robustness of the trained transformer to a variety of distribution shifts and show that although a number of shifts are tolerated, shifts in the covariate distribution of the prompts are not. Motivated by this, we consider a generalized ICL setting where the covariate distributions can vary across prompts. We show that although gradient flow succeeds at finding a global minimum in this setting, the trained transformer is still brittle under mild covariate shifts.

1.On Certified Generalization in Structured Prediction

Authors:Bastian Boll, Christoph Schnörr

Abstract: In structured prediction, target objects have rich internal structure which does not factorize into independent components and violates common i.i.d. assumptions. This challenge becomes apparent through the exponentially large output space in applications such as image segmentation or scene graph generation. We present a novel PAC-Bayesian risk bound for structured prediction wherein the rate of generalization scales not only with the number of structured examples but also with their size. The underlying assumption, conforming to ongoing research on generative models, is that data are generated by the Knothe-Rosenblatt rearrangement of a factorizing reference measure. This allows to explicitly distill the structure between random output variables into a Wasserstein dependency matrix. Our work makes a preliminary step towards leveraging powerful generative models to establish generalization bounds for discriminative downstream tasks in the challenging setting of structured prediction.

2.Towards Faster Non-Asymptotic Convergence for Diffusion-Based Generative Models

Authors:Gen Li, Yuting Wei, Yuxin Chen, Yuejie Chi

Abstract: Diffusion models, which convert noise into new data instances by learning to reverse a Markov diffusion process, have become a cornerstone in contemporary generative modeling. While their practical power has now been widely recognized, the theoretical underpinnings remain far from mature. In this work, we develop a suite of non-asymptotic theory towards understanding the data generation process of diffusion models in discrete time, assuming access to reliable estimates of the (Stein) score functions. For a popular deterministic sampler (based on the probability flow ODE), we establish a convergence rate proportional to $1/T$ (with $T$ the total number of steps), improving upon past results; for another mainstream stochastic sampler (i.e., a type of the denoising diffusion probabilistic model (DDPM)), we derive a convergence rate proportional to $1/\sqrt{T}$, matching the state-of-the-art theory. Our theory imposes only minimal assumptions on the target data distribution (e.g., no smoothness assumption is imposed), and is developed based on an elementary yet versatile non-asymptotic approach without resorting to toolboxes for SDEs and ODEs. Further, we design two accelerated variants, improving the convergence to $1/T^2$ for the ODE-based sampler and $1/T$ for the DDPM-type sampler, which might be of independent theoretical and empirical interest.

3.A Heavy-Tailed Algebra for Probabilistic Programming

Authors:Feynman Liang, Liam Hodgkinson, Michael W. Mahoney

Abstract: Despite the successes of probabilistic models based on passing noise through neural networks, recent work has identified that such methods often fail to capture tail behavior accurately, unless the tails of the base distribution are appropriately calibrated. To overcome this deficiency, we propose a systematic approach for analyzing the tails of random variables, and we illustrate how this approach can be used during the static analysis (before drawing samples) pass of a probabilistic programming language compiler. To characterize how the tails change under various operations, we develop an algebra which acts on a three-parameter family of tail asymptotics and which is based on the generalized Gamma distribution. Our algebraic operations are closed under addition and multiplication; they are capable of distinguishing sub-Gaussians with differing scales; and they handle ratios sufficiently well to reproduce the tails of most important statistical distributions directly from their definitions. Our empirical results confirm that inference algorithms that leverage our heavy-tailed algebra attain superior performance across a number of density modeling and variational inference tasks.

4.Class-Conditional Conformal Prediction With Many Classes

Authors:Tiffany Ding, Anastasios N. Angelopoulos, Stephen Bates, Michael I. Jordan, Ryan J. Tibshirani

Abstract: Standard conformal prediction methods provide a marginal coverage guarantee, which means that for a random test point, the conformal prediction set contains the true label with a user-chosen probability. In many classification problems, we would like to obtain a stronger guarantee -- that for test points of a specific class, the prediction set contains the true label with the same user-chosen probability. Existing conformal prediction methods do not work well when there is a limited amount of labeled data per class, as is often the case in real applications where the number of classes is large. We propose a method called clustered conformal prediction, which clusters together classes that have "similar" conformal scores and then performs conformal prediction at the cluster level. Based on empirical evaluation across four image data sets with many (up to 1000) classes, we find that clustered conformal typically outperforms existing methods in terms of class-conditional coverage and set size metrics.

1.Learning under Selective Labels with Heterogeneous Decision-makers: An Instrumental Variable Approach

Authors:Jian Chen, Zhehao Li, Xiaojie Mao

Abstract: We study the problem of learning with selectively labeled data, which arises when outcomes are only partially labeled due to historical decision-making. The labeled data distribution may substantially differ from the full population, especially when the historical decisions and the target outcome can be simultaneously affected by some unobserved factors. Consequently, learning with only the labeled data may lead to severely biased results when deployed to the full population. Our paper tackles this challenge by exploiting the fact that in many applications the historical decisions were made by a set of heterogeneous decision-makers. In particular, we analyze this setup in a principled instrumental variable (IV) framework. We establish conditions for the full-population risk of any given prediction rule to be point-identified from the observed data and provide sharp risk bounds when the point identification fails. We further propose a weighted learning approach that learns prediction rules robust to the label selection bias in both identification settings. Finally, we apply our proposed approach to a semi-synthetic financial dataset and demonstrate its superior performance in the presence of selection bias.

2.Differentially Private One Permutation Hashing and Bin-wise Consistent Weighted Sampling

Authors:Xiaoyun Li, Ping Li

Abstract: Minwise hashing (MinHash) is a standard algorithm widely used in the industry, for large-scale search and learning applications with the binary (0/1) Jaccard similarity. One common use of MinHash is for processing massive n-gram text representations so that practitioners do not have to materialize the original data (which would be prohibitive). Another popular use of MinHash is for building hash tables to enable sub-linear time approximate near neighbor (ANN) search. MinHash has also been used as a tool for building large-scale machine learning systems. The standard implementation of MinHash requires applying $K$ random permutations. In comparison, the method of one permutation hashing (OPH), is an efficient alternative of MinHash which splits the data vectors into $K$ bins and generates hash values within each bin. OPH is substantially more efficient and also more convenient to use. In this paper, we combine the differential privacy (DP) with OPH (as well as MinHash), to propose the DP-OPH framework with three variants: DP-OPH-fix, DP-OPH-re and DP-OPH-rand, depending on which densification strategy is adopted to deal with empty bins in OPH. A detailed roadmap to the algorithm design is presented along with the privacy analysis. An analytical comparison of our proposed DP-OPH methods with the DP minwise hashing (DP-MH) is provided to justify the advantage of DP-OPH. Experiments on similarity search confirm the merits of DP-OPH, and guide the choice of the proper variant in different practical scenarios. Our technique is also extended to bin-wise consistent weighted sampling (BCWS) to develop a new DP algorithm called DP-BCWS for non-binary data. Experiments on classification tasks demonstrate that DP-BCWS is able to achieve excellent utility at around $\epsilon = 5\sim 10$, where $\epsilon$ is the standard parameter in the language of $(\epsilon, \delta)$-DP.

3.The Rank-Reduced Kalman Filter: Approximate Dynamical-Low-Rank Filtering In High Dimensions

Authors:Jonathan Schmidt, Philipp Hennig, Jörg Nick, Filip Tronarp

Abstract: Inference and simulation in the context of high-dimensional dynamical systems remain computationally challenging problems. Some form of dimensionality reduction is required to make the problem tractable in general. In this paper, we propose a novel approximate Gaussian filtering and smoothing method which propagates low-rank approximations of the covariance matrices. This is accomplished by projecting the Lyapunov equations associated with the prediction step to a manifold of low-rank matrices, which are then solved by a recently developed, numerically stable, dynamical low-rank integrator. Meanwhile, the update steps are made tractable by noting that the covariance update only transforms the column space of the covariance matrix, which is low-rank by construction. The algorithm differentiates itself from existing ensemble-based approaches in that the low-rank approximations of the covariance matrices are deterministic, rather than stochastic. Crucially, this enables the method to reproduce the exact Kalman filter as the low-rank dimension approaches the true dimensionality of the problem. Our method reduces computational complexity from cubic (for the Kalman filter) to \emph{quadratic} in the state-space size in the worst-case, and can achieve \emph{linear} complexity if the state-space model satisfies certain criteria. Through a set of experiments in classical data-assimilation and spatio-temporal regression, we show that the proposed method consistently outperforms the ensemble-based methods in terms of error in the mean and covariance with respect to the exact Kalman filter. This comes at no additional cost in terms of asymptotic computational complexity.

4.Differentiating Metropolis-Hastings to Optimize Intractable Densities

Authors:Gaurav Arya, Ruben Seyer, Frank Schäfer, Alex Lew, Mathieu Huot, Vikash K. Mansinghka, Chris Rackauckas, Kartik Chandra, Moritz Schauer

Abstract: When performing inference on probabilistic models, target densities often become intractable, necessitating the use of Monte Carlo samplers. We develop a methodology for unbiased differentiation of the Metropolis-Hastings sampler, allowing us to differentiate through probabilistic inference. By fusing recent advances in stochastic differentiation with Markov chain coupling schemes, the procedure can be made unbiased, low-variance, and automatic. This allows us to apply gradient-based optimization to objectives expressed as expectations over intractable target densities. We demonstrate our approach by finding an ambiguous observation in a Gaussian mixture model and by maximizing the specific heat in an Ising model.

1.Kernel Random Projection Depth for Outlier Detection

Authors:Akira Tamamori

Abstract: This paper proposes an extension of Random Projection Depth (RPD) to cope with multiple modalities and non-convexity on data clouds. In the framework of the proposed method, the RPD is computed in a reproducing kernel Hilbert space. With the help of kernel principal component analysis, we expect that the proposed method can cope with the above multiple modalities and non-convexity. The experimental results demonstrate that the proposed method outperforms RPD and is comparable to other existing detection models on benchmark datasets regarding Area Under the Curves (AUCs) of Receiver Operating Characteristic (ROC).

2.Riemannian Laplace approximations for Bayesian neural networks

Authors:Federico Bergamin, Pablo Moreno-Muñoz, Søren Hauberg, Georgios Arvanitidis

Abstract: Bayesian neural networks often approximate the weight-posterior with a Gaussian distribution. However, practical posteriors are often, even locally, highly non-Gaussian, and empirical performance deteriorates. We propose a simple parametric approximate posterior that adapts to the shape of the true posterior through a Riemannian metric that is determined by the log-posterior gradient. We develop a Riemannian Laplace approximation where samples naturally fall into weight-regions with low negative log-posterior. We show that these samples can be drawn by solving a system of ordinary differential equations, which can be done efficiently by leveraging the structure of the Riemannian metric and automatic differentiation. Empirically, we demonstrate that our approach consistently improves over the conventional Laplace approximation across tasks. We further show that, unlike the conventional Laplace approximation, our method is not overly sensitive to the choice of prior, which alleviates a practical pitfall of current approaches.

3.Deep Gaussian Mixture Ensembles

Authors:Yousef El-Laham, Niccolò Dalmasso, Elizabeth Fons, Svitlana Vyetrenko

Abstract: This work introduces a novel probabilistic deep learning technique called deep Gaussian mixture ensembles (DGMEs), which enables accurate quantification of both epistemic and aleatoric uncertainty. By assuming the data generating process follows that of a Gaussian mixture, DGMEs are capable of approximating complex probability distributions, such as heavy-tailed or multimodal distributions. Our contributions include the derivation of an expectation-maximization (EM) algorithm used for learning the model parameters, which results in an upper-bound on the log-likelihood of training data over that of standard deep ensembles. Additionally, the proposed EM training procedure allows for learning of mixture weights, which is not commonly done in ensembles. Our experimental results demonstrate that DGMEs outperform state-of-the-art uncertainty quantifying deep learning models in handling complex predictive densities.

4.On the Expected Size of Conformal Prediction Sets

Authors:Guneet S. Dhillon, George Deligiannidis, Tom Rainforth

Abstract: While conformal predictors reap the benefits of rigorous statistical guarantees for their error frequency, the size of their corresponding prediction sets is critical to their practical utility. Unfortunately, there is currently a lack of finite-sample analysis and guarantees for their prediction set sizes. To address this shortfall, we theoretically quantify the expected size of the prediction set under the split conformal prediction framework. As this precise formulation cannot usually be calculated directly, we further derive point estimates and high probability intervals that can be easily computed, providing a practical method for characterizing the expected prediction set size across different possible realizations of the test and calibration data. Additionally, we corroborate the efficacy of our results with experiments on real-world datasets, for both regression and classification problems.

1.Efficient Uncertainty Quantification and Reduction for Over-Parameterized Neural Networks

Authors:Ziyi Huang, Henry Lam, Haofeng Zhang

Abstract: Uncertainty quantification (UQ) is important for reliability assessment and enhancement of machine learning models. In deep learning, uncertainties arise not only from data, but also from the training procedure that often injects substantial noises and biases. These hinder the attainment of statistical guarantees and, moreover, impose computational challenges on UQ due to the need for repeated network retraining. Building upon the recent neural tangent kernel theory, we create statistically guaranteed schemes to principally \emph{quantify}, and \emph{remove}, the procedural uncertainty of over-parameterized neural networks with very low computation effort. In particular, our approach, based on what we call a procedural-noise-correcting (PNC) predictor, removes the procedural uncertainty by using only \emph{one} auxiliary network that is trained on a suitably labeled data set, instead of many retrained networks employed in deep ensembles. Moreover, by combining our PNC predictor with suitable light-computation resampling methods, we build several approaches to construct asymptotically exact-coverage confidence intervals using as low as four trained networks without additional overheads.

2.Explaining Predictive Uncertainty with Information Theoretic Shapley Values

Authors:David S. Watson, Joshua O'Hara, Niek Tax, Richard Mudd, Ido Guy

Abstract: Researchers in explainable artificial intelligence have developed numerous methods for helping users understand the predictions of complex supervised learning models. By contrast, explaining the $\textit{uncertainty}$ of model outputs has received relatively little attention. We adapt the popular Shapley value framework to explain various types of predictive uncertainty, quantifying each feature's contribution to the conditional entropy of individual model outputs. We consider games with modified characteristic functions and find deep connections between the resulting Shapley values and fundamental quantities from information theory and conditional independence testing. We outline inference procedures for finite sample error rate control with provable guarantees, and implement an efficient algorithm that performs well in a range of experiments on real and simulated data. Our method has applications to covariate shift detection, active learning, feature selection, and active feature-value acquisition.

3.How Sparse Can We Prune A Deep Network: A Geometric Viewpoint

Authors:Qiaozhe Zhang, Ruijie Zhang, Jun Sun, Yingzhuang Liu

Abstract: Overparameterization constitutes one of the most significant hallmarks of deep neural networks. Though it can offer the advantage of outstanding generalization performance, it meanwhile imposes substantial storage burden, thus necessitating the study of network pruning. A natural and fundamental question is: How sparse can we prune a deep network (with almost no hurt on the performance)? To address this problem, in this work we take a first principles approach, specifically, by merely enforcing the sparsity constraint on the original loss function, we're able to characterize the sharp phase transition point of pruning ratio, which corresponds to the boundary between the feasible and the infeasible, from the perspective of high-dimensional geometry. It turns out that the phase transition point of pruning ratio equals the squared Gaussian width of some convex body resulting from the $l_1$-regularized loss function, normalized by the original dimension of parameters. As a byproduct, we provide a novel network pruning algorithm which is essentially a global one-shot pruning one. Furthermore, we provide efficient countermeasures to address the challenges in computing the involved Gaussian width, including the spectrum estimation of a large-scale Hessian matrix and dealing with the non-definite positiveness of a Hessian matrix. It is demonstrated that the predicted pruning ratio threshold coincides very well with the actual value obtained from the experiments and our proposed pruning algorithm can achieve competitive or even better performance than the existing pruning algorithms. All codes are available at:

4.Federated Learning You May Communicate Less Often!

Authors:Milad Sefidgaran, Romain Chor, Abdellatif Zaidi, Yijun Wan

Abstract: We investigate the generalization error of statistical learning models in a Federated Learning (FL) setting. Specifically, we study the evolution of the generalization error with the number of communication rounds between the clients and the parameter server, i.e., the effect on the generalization error of how often the local models as computed by the clients are aggregated at the parameter server. We establish PAC-Bayes and rate-distortion theoretic bounds on the generalization error that account explicitly for the effect of the number of rounds, say $ R \in \mathbb{N}$, in addition to the number of participating devices $K$ and individual datasets size $n$. The bounds, which apply in their generality for a large class of loss functions and learning algorithms, appear to be the first of their kind for the FL setting. Furthermore, we apply our bounds to FL-type Support Vector Machines (FSVM); and we derive (more) explicit bounds on the generalization error in this case. In particular, we show that the generalization error of FSVM increases with $R$, suggesting that more frequent communication with the parameter server diminishes the generalization power of such learning algorithms. Combined with that the empirical risk generally decreases for larger values of $R$, this indicates that $R$ might be a parameter to optimize in order to minimize the population risk of FL algorithms. Moreover, specialized to the case $R=1$ (sometimes referred to as "one-shot" FL or distributed learning) our bounds suggest that the generalization error of the FL setting decreases faster than that of centralized learning by a factor of $\mathcal{O}(\sqrt{\log(K)/K})$, thereby generalizing recent findings in this direction to arbitrary loss functions and algorithms. The results of this paper are also validated on some experiments.

1.Entropy-based Training Methods for Scalable Neural Implicit Sampler

Authors:Weijian Luo, Boya Zhang, Zhihua Zhang

Abstract: Efficiently sampling from un-normalized target distributions is a fundamental problem in scientific computing and machine learning. Traditional approaches like Markov Chain Monte Carlo (MCMC) guarantee asymptotically unbiased samples from such distributions but suffer from computational inefficiency, particularly when dealing with high-dimensional targets, as they require numerous iterations to generate a batch of samples. In this paper, we propose an efficient and scalable neural implicit sampler that overcomes these limitations. Our sampler can generate large batches of samples with low computational costs by leveraging a neural transformation that directly maps easily sampled latent vectors to target samples without the need for iterative procedures. To train the neural implicit sampler, we introduce two novel methods: the KL training method and the Fisher training method. The former minimizes the Kullback-Leibler divergence, while the latter minimizes the Fisher divergence. By employing these training methods, we effectively optimize the neural implicit sampler to capture the desired target distribution. To demonstrate the effectiveness, efficiency, and scalability of our proposed samplers, we evaluate them on three sampling benchmarks with different scales. These benchmarks include sampling from 2D targets, Bayesian inference, and sampling from high-dimensional energy-based models (EBMs). Notably, in the experiment involving high-dimensional EBMs, our sampler produces samples that are comparable to those generated by MCMC-based methods while being more than 100 times more efficient, showcasing the efficiency of our neural sampler. We believe that the theoretical and empirical contributions presented in this work will stimulate further research on developing efficient samplers for various applications beyond the ones explored in this study.

2.Posterior Collapse in Linear Conditional and Hierarchical Variational Autoencoders

Authors:Hien Dang, Tho Tran, Tan Nguyen, Nhat Ho

Abstract: The posterior collapse phenomenon in variational autoencoders (VAEs), where the variational posterior distribution closely matches the prior distribution, can hinder the quality of the learned latent variables. As a consequence of posterior collapse, the latent variables extracted by the encoder in VAEs preserve less information from the input data and thus fail to produce meaningful representations as input to the reconstruction process in the decoder. While this phenomenon has been an actively addressed topic related to VAEs performance, the theory for posterior collapse remains underdeveloped, especially beyond the standard VAEs. In this work, we advance the theoretical understanding of posterior collapse to two important and prevalent yet less studied classes of VAEs: conditional VAEs and hierarchical VAEs. Specifically, via a non-trivial theoretical analysis of linear conditional VAEs and hierarchical VAEs with two levels of latent, we prove that the cause of posterior collapses in these models includes the correlation between the input and output of the conditional VAEs and the effect of learnable encoder variance in the hierarchical VAEs. We empirically validate our theoretical findings for linear conditional and hierarchical VAEs and demonstrate that these results are also predictive for non-linear cases.

3.Conformal Prediction for Federated Uncertainty Quantification Under Label Shift

Authors:Vincent Plassier, Mehdi Makni, Aleksandr Rubashevskii, Eric Moulines, Maxim Panov

Abstract: Federated Learning (FL) is a machine learning framework where many clients collaboratively train models while keeping the training data decentralized. Despite recent advances in FL, the uncertainty quantification topic (UQ) remains partially addressed. Among UQ methods, conformal prediction (CP) approaches provides distribution-free guarantees under minimal assumptions. We develop a new federated conformal prediction method based on quantile regression and take into account privacy constraints. This method takes advantage of importance weighting to effectively address the label shift between agents and provides theoretical guarantees for both valid coverage of the prediction sets and differential privacy. Extensive experimental studies demonstrate that this method outperforms current competitors.

4.Representing and Learning Functions Invariant Under Crystallographic Groups

Authors:Ryan P. Adams, Peter Orbanz

Abstract: Crystallographic groups describe the symmetries of crystals and other repetitive structures encountered in nature and the sciences. These groups include the wallpaper and space groups. We derive linear and nonlinear representations of functions that are (1) smooth and (2) invariant under such a group. The linear representation generalizes the Fourier basis to crystallographically invariant basis functions. We show that such a basis exists for each crystallographic group, that it is orthonormal in the relevant $L_2$ space, and recover the standard Fourier basis as a special case for pure shift groups. The nonlinear representation embeds the orbit space of the group into a finite-dimensional Euclidean space. We show that such an embedding exists for every crystallographic group, and that it factors functions through a generalization of a manifold called an orbifold. We describe algorithms that, given a standardized description of the group, compute the Fourier basis and an embedding map. As examples, we construct crystallographically invariant neural networks, kernel machines, and Gaussian processes.

1.Causally Learning an Optimal Rework Policy

Authors:Oliver Schacht, Sven Klaassen, Philipp Schwarz, Martin Spindler, Daniel Grünbaum, Sebastian Imhof

Abstract: In manufacturing, rework refers to an optional step of a production process which aims to eliminate errors or remedy products that do not meet the desired quality standards. Reworking a production lot involves repeating a previous production stage with adjustments to ensure that the final product meets the required specifications. While offering the chance to improve the yield and thus increase the revenue of a production lot, a rework step also incurs additional costs. Additionally, the rework of parts that already meet the target specifications may damage them and decrease the yield. In this paper, we apply double/debiased machine learning (DML) to estimate the conditional treatment effect of a rework step during the color conversion process in opto-electronic semiconductor manufacturing on the final product yield. We utilize the implementation DoubleML to develop policies for the rework of components and estimate their value empirically. From our causal machine learning analysis we derive implications for the coating of monochromatic LEDs with conversion layers.

2.Accounting For Informative Sampling When Learning to Forecast Treatment Outcomes Over Time

Authors:Toon Vanderschueren, Alicia Curth, Wouter Verbeke, Mihaela van der Schaar

Abstract: Machine learning (ML) holds great potential for accurately forecasting treatment outcomes over time, which could ultimately enable the adoption of more individualized treatment strategies in many practical applications. However, a significant challenge that has been largely overlooked by the ML literature on this topic is the presence of informative sampling in observational data. When instances are observed irregularly over time, sampling times are typically not random, but rather informative -- depending on the instance's characteristics, past outcomes, and administered treatments. In this work, we formalize informative sampling as a covariate shift problem and show that it can prohibit accurate estimation of treatment outcomes if not properly accounted for. To overcome this challenge, we present a general framework for learning treatment outcomes in the presence of informative sampling using inverse intensity-weighting, and propose a novel method, TESAR-CDE, that instantiates this framework using Neural CDEs. Using a simulation environment based on a clinical use case, we demonstrate the effectiveness of our approach in learning under informative sampling.

3.Changing Data Sources in the Age of Machine Learning for Official Statistics

Authors:Cedric De Boom, Michael Reusens

Abstract: Data science has become increasingly essential for the production of official statistics, as it enables the automated collection, processing, and analysis of large amounts of data. With such data science practices in place, it enables more timely, more insightful and more flexible reporting. However, the quality and integrity of data-science-driven statistics rely on the accuracy and reliability of the data sources and the machine learning techniques that support them. In particular, changes in data sources are inevitable to occur and pose significant risks that are crucial to address in the context of machine learning for official statistics. This paper gives an overview of the main risks, liabilities, and uncertainties associated with changing data sources in the context of machine learning for official statistics. We provide a checklist of the most prevalent origins and causes of changing data sources; not only on a technical level but also regarding ownership, ethics, regulation, and public perception. Next, we highlight the repercussions of changing data sources on statistical reporting. These include technical effects such as concept drift, bias, availability, validity, accuracy and completeness, but also the neutrality and potential discontinuation of the statistical offering. We offer a few important precautionary measures, such as enhancing robustness in both data sourcing and statistical techniques, and thorough monitoring. In doing so, machine learning-based official statistics can maintain integrity, reliability, consistency, and relevance in policy-making, decision-making, and public discourse.

4.Learning via Wasserstein-Based High Probability Generalisation Bounds

Authors:Paul Viallard, Maxime Haddouche, Umut Simsekli, Benjamin Guedj

Abstract: Minimising upper bounds on the population risk or the generalisation gap has been widely used in structural risk minimisation (SRM) - this is in particular at the core of PAC-Bayesian learning. Despite its successes and unfailing surge of interest in recent years, a limitation of the PAC-Bayesian framework is that most bounds involve a Kullback-Leibler (KL) divergence term (or its variations), which might exhibit erratic behavior and fail to capture the underlying geometric structure of the learning problem - hence restricting its use in practical applications. As a remedy, recent studies have attempted to replace the KL divergence in the PAC-Bayesian bounds with the Wasserstein distance. Even though these bounds alleviated the aforementioned issues to a certain extent, they either hold in expectation, are for bounded losses, or are nontrivial to minimize in an SRM framework. In this work, we contribute to this line of research and prove novel Wasserstein distance-based PAC-Bayesian generalisation bounds for both batch learning with independent and identically distributed (i.i.d.) data, and online learning with potentially non-i.i.d. data. Contrary to previous art, our bounds are stronger in the sense that (i) they hold with high probability, (ii) they apply to unbounded (potentially heavy-tailed) losses, and (iii) they lead to optimizable training objectives that can be used in SRM. As a result we derive novel Wasserstein-based PAC-Bayesian learning algorithms and we illustrate their empirical advantage on a variety of experiments.

5.Label Shift Quantification with Robustness Guarantees via Distribution Feature Matching

Authors:Bastien Dussap, Gilles Blanchard, Badr-Eddine Chérief-Abdellatif

Abstract: Quantification learning deals with the task of estimating the target label distribution under label shift. In this paper, we first present a unifying framework, distribution feature matching (DFM), that recovers as particular instances various estimators introduced in previous literature. We derive a general performance bound for DFM procedures, improving in several key aspects upon previous bounds derived in particular cases. We then extend this analysis to study robustness of DFM procedures in the misspecified setting under departure from the exact label shift hypothesis, in particular in the case of contamination of the target by an unknown distribution. These theoretical findings are confirmed by a detailed numerical study on simulated and real-world datasets. We also introduce an efficient, scalable and robust version of kernel-based DFM using the Random Fourier Feature principle.

6.Estimating Koopman operators with sketching to provably learn large scale dynamical systems

Authors:Giacomo Meanti, Antoine Chatalic, Vladimir R. Kostic, Pietro Novelli, Massimiliano Pontil, Lorenzo Rosasco

Abstract: The theory of Koopman operators allows to deploy non-parametric machine learning algorithms to predict and analyze complex dynamical systems. Estimators such as principal component regression (PCR) or reduced rank regression (RRR) in kernel spaces can be shown to provably learn Koopman operators from finite empirical observations of the system's time evolution. Scaling these approaches to very long trajectories is a challenge and requires introducing suitable approximations to make computations feasible. In this paper, we boost the efficiency of different kernel-based Koopman operator estimators using random projections (sketching). We derive, implement and test the new "sketched" estimators with extensive experiments on synthetic and large-scale molecular dynamics datasets. Further, we establish non asymptotic error bounds giving a sharp characterization of the trade-offs between statistical learning rates and computational efficiency. Our empirical and theoretical analysis shows that the proposed estimators provide a sound and efficient way to learn large scale dynamical systems. In particular our experiments indicate that the proposed estimators retain the same accuracy of PCR or RRR, while being much faster.

1.L-C2ST: Local Diagnostics for Posterior Approximations in Simulation-Based Inference

Authors:Julia Linhart, Alexandre Gramfort, Pedro L. C. Rodrigues

Abstract: Many recent works in simulation-based inference (SBI) rely on deep generative models to approximate complex, high-dimensional posterior distributions. However, evaluating whether or not these approximations can be trusted remains a challenge. Most approaches evaluate the posterior estimator only in expectation over the observation space. This limits their interpretability and is not sufficient to identify for which observations the approximation can be trusted or should be improved. Building upon the well-known classifier two-sample test (C2ST), we introduce L-C2ST, a new method that allows for a local evaluation of the posterior estimator at any given observation. It offers theoretically grounded and easy to interpret - e.g. graphical - diagnostics, and unlike C2ST, does not require access to samples from the true posterior. In the case of normalizing flow-based posterior estimators, L-C2ST can be specialized to offer better statistical power, while being computationally more efficient. On standard SBI benchmarks, L-C2ST provides comparable results to C2ST and outperforms alternative local approaches such as coverage tests based on highest predictive density (HPD). We further highlight the importance of local evaluation and the benefit of interpretability of L-C2ST on a challenging application from computational neuroscience.

2.Asymptotics of Bayesian Uncertainty Estimation in Random Features Regression

Authors:Youngsoo Baek, Samuel I. Berchuck, Sayan Mukherjee

Abstract: In this paper we compare and contrast the behavior of the posterior predictive distribution to the risk of the maximum a posteriori estimator for the random features regression model in the overparameterized regime. We will focus on the variance of the posterior predictive distribution (Bayesian model average) and compare its asymptotics to that of the risk of the MAP estimator. In the regime where the model dimensions grow faster than any constant multiple of the number of samples, asymptotic agreement between these two quantities is governed by the phase transition in the signal-to-noise ratio. They also asymptotically agree with each other when the number of samples grow faster than any constant multiple of model dimensions. Numerical simulations illustrate finer distributional properties of the two quantities for finite dimensions. We conjecture they have Gaussian fluctuations and exhibit similar properties as found by previous authors in a Gaussian sequence model, which is of independent theoretical interest.

1.Active Ranking of Experts Based on their Performances in Many Tasks

Authors:El Mehdi Saad MISTEA, Nicolas Verzelen MISTEA, Alexandra Carpentier

Abstract: We consider the problem of ranking n experts based on their performances on d tasks. We make a monotonicity assumption stating that for each pair of experts, one outperforms the other on all tasks. We consider the sequential setting where in each round, the learner has access to noisy evaluations of actively chosen pair of expert-task, given the information available up to the actual round. Given a confidence parameter $\delta$ $\in$ (0, 1), we provide strategies allowing to recover the correct ranking of experts and develop a bound on the total number of queries made by our algorithm that hold with probability at least 1 -- $\delta$. We show that our strategy is adaptive to the complexity of the problem (our bounds are instance dependent), and develop matching lower bounds up to a poly-logarithmic factor. Finally, we adapt our strategy to the relaxed problem of best expert identification and provide numerical simulation consistent with our theoretical results.

2.Covariance Adaptive Best Arm Identification

Authors:El Mehdi Saad MISTEA, Gilles Blanchard LMO, DATASHAPE, Nicolas Verzelen MISTEA

Abstract: We consider the problem of best arm identification in the multi-armed bandit model, under fixed confidence. Given a confidence input $\delta$, the goal is to identify the arm with the highest mean reward with a probability of at least 1 -- $\delta$, while minimizing the number of arm pulls. While the literature provides solutions to this problem under the assumption of independent arms distributions, we propose a more flexible scenario where arms can be dependent and rewards can be sampled simultaneously. This framework allows the learner to estimate the covariance among the arms distributions, enabling a more efficient identification of the best arm. The relaxed setting we propose is relevant in various applications, such as clinical trials, where similarities between patients or drugs suggest underlying correlations in the outcomes. We introduce new algorithms that adapt to the unknown covariance of the arms and demonstrate through theoretical guarantees that substantial improvement can be achieved over the standard setting. Additionally, we provide new lower bounds for the relaxed setting and present numerical simulations that support their theoretical findings.

3.Conformal Prediction with Missing Values

Authors:Margaux Zaffran, Aymeric Dieuleveut, Julie Josse, Yaniv Romano

Abstract: Conformal prediction is a theoretically grounded framework for constructing predictive intervals. We study conformal prediction with missing values in the covariates -- a setting that brings new challenges to uncertainty quantification. We first show that the marginal coverage guarantee of conformal prediction holds on imputed data for any missingness distribution and almost all imputation functions. However, we emphasize that the average coverage varies depending on the pattern of missing values: conformal methods tend to construct prediction intervals that under-cover the response conditionally to some missing patterns. This motivates our novel generalized conformalized quantile regression framework, missing data augmentation, which yields prediction intervals that are valid conditionally to the patterns of missing values, despite their exponential number. We then show that a universally consistent quantile regression algorithm trained on the imputed data is Bayes optimal for the pinball risk, thus achieving valid coverage conditionally to any given data point. Moreover, we examine the case of a linear model, which demonstrates the importance of our proposal in overcoming the heteroskedasticity induced by missing values. Using synthetic and data from critical care, we corroborate our theory and report improved performance of our methods.

4.Realising Synthetic Active Inference Agents, Part II: Variational Message Updates

Authors:Thijs van de Laar, Magnus Koudahl, Bert de Vries

Abstract: The Free Energy Principle (FEP) describes (biological) agents as minimising a variational Free Energy (FE) with respect to a generative model of their environment. Active Inference (AIF) is a corollary of the FEP that describes how agents explore and exploit their environment by minimising an expected FE objective. In two related papers, we describe a scalable, epistemic approach to synthetic AIF agents, by message passing on free-form Forney-style Factor Graphs (FFGs). A companion paper (part I) introduces a Constrained FFG (CFFG) notation that visually represents (generalised) FE objectives for AIF. The current paper (part II) derives message passing algorithms that minimise (generalised) FE objectives on a CFFG by variational calculus. A comparison between simulated Bethe and generalised FE agents illustrates how synthetic AIF induces epistemic behaviour on a T-maze navigation task. With a full message passing account of synthetic AIF agents, it becomes possible to derive and reuse message updates across models and move closer to industrial applications of synthetic AIF.

5.Input gradient diversity for neural network ensembles

Authors:Trung Trinh, Markus Heinonen, Luigi Acerbi, Samuel Kaski

Abstract: Deep Ensembles (DEs) demonstrate improved accuracy, calibration and robustness to perturbations over single neural networks partly due to their functional diversity. Particle-based variational inference (ParVI) methods enhance diversity by formalizing a repulsion term based on a network similarity kernel. However, weight-space repulsion is inefficient due to over-parameterization, while direct function-space repulsion has been found to produce little improvement over DEs. To sidestep these difficulties, we propose First-order Repulsive Deep Ensemble (FoRDE), an ensemble learning method based on ParVI, which performs repulsion in the space of first-order input gradients. As input gradients uniquely characterize a function up to translation and are much smaller in dimension than the weights, this method guarantees that ensemble members are functionally different. Intuitively, diversifying the input gradients encourages each network to learn different features, which is expected to improve the robustness of an ensemble. Experiments on image classification datasets show that FoRDE significantly outperforms the gold-standard DEs and other ensemble methods in accuracy and calibration under covariate shift due to input perturbations.

6.Enhancing naive classifier for positive unlabeled data based on logistic regression approach

Authors:Mateusz Płatek, Jan Mielniczuk

Abstract: We argue that for analysis of Positive Unlabeled (PU) data under Selected Completely At Random (SCAR) assumption it is fruitful to view the problem as fitting of misspecified model to the data. Namely, we show that the results on misspecified fit imply that in the case when posterior probability of the response is modelled by logistic regression, fitting the logistic regression to the observable PU data which {\it does not} follow this model, still yields the vector of estimated parameters approximately colinear with the true vector of parameters. This observation together with choosing the intercept of the classifier based on optimisation of analogue of F1 measure yields a classifier which performs on par or better than its competitors on several real data sets considered.

7.MM-DAG: Multi-task DAG Learning for Multi-modal Data -- with Application for Traffic Congestion Analysis

Authors:Tian Lan, Ziyue Li, Zhishuai Li, Lei Bai, Man Li, Fugee Tsung, Wolfgang Ketter, Rui Zhao, Chen Zhang

Abstract: This paper proposes to learn Multi-task, Multi-modal Direct Acyclic Graphs (MM-DAGs), which are commonly observed in complex systems, e.g., traffic, manufacturing, and weather systems, whose variables are multi-modal with scalars, vectors, and functions. This paper takes the traffic congestion analysis as a concrete case, where a traffic intersection is usually regarded as a DAG. In a road network of multiple intersections, different intersections can only have some overlapping and distinct variables observed. For example, a signalized intersection has traffic light-related variables, whereas unsignalized ones do not. This encourages the multi-task design: with each DAG as a task, the MM-DAG tries to learn the multiple DAGs jointly so that their consensus and consistency are maximized. To this end, we innovatively propose a multi-modal regression for linear causal relationship description of different variables. Then we develop a novel Causality Difference (CD) measure and its differentiable approximator. Compared with existing SOTA measures, CD can penalize the causal structural difference among DAGs with distinct nodes and can better consider the uncertainty of causal orders. We rigidly prove our design's topological interpretation and consistency properties. We conduct thorough simulations and one case study to show the effectiveness of our MM-DAG. The code is available under

8.The $L^\infty$ Learnability of Reproducing Kernel Hilbert Spaces

Authors:Hongrui Chen, Jihao Long, Lei Wu

Abstract: In this work, we analyze the learnability of reproducing kernel Hilbert spaces (RKHS) under the $L^\infty$ norm, which is critical for understanding the performance of kernel methods and random feature models in safety- and security-critical applications. Specifically, we relate the $L^\infty$ learnability of a RKHS to the spectrum decay of the associate kernel and both lower bounds and upper bounds of the sample complexity are established. In particular, for dot-product kernels on the sphere, we identify conditions when the $L^\infty$ learning can be achieved with polynomial samples. Let $d$ denote the input dimension and assume the kernel spectrum roughly decays as $\lambda_k\sim k^{-1-\beta}$ with $\beta>0$. We prove that if $\beta$ is independent of the input dimension $d$, then functions in the RKHS can be learned efficiently under the $L^\infty$ norm, i.e., the sample complexity depends polynomially on $d$. In contrast, if $\beta=1/\mathrm{poly}(d)$, then the $L^\infty$ learning requires exponentially many samples.

9.Learning nonparametric latent causal graphs with unknown interventions

Authors:Yibo Jiang, Bryon Aragam

Abstract: We establish conditions under which latent causal graphs are nonparametrically identifiable and can be reconstructed from unknown interventions in the latent space. Our primary focus is the identification of the latent structure in a measurement model, i.e. causal graphical models where dependence between observed variables is insignificant compared to dependence between latent representations, without making parametric assumptions such as linearity or Gaussianity. Moreover, we do not assume the number of hidden variables is known, and we show that at most one unknown intervention per hidden variable is needed. This extends a recent line of work on learning causal representations from observations and interventions. The proofs are constructive and introduce two new graphical concepts -- imaginary subsets and isolated edges -- that may be useful in their own right. As a matter of independent interest, the proofs also involve a novel characterization of the limits of edge orientations within the equivalence class of DAGs induced by unknown interventions. Experiments confirm that the latent graph can be recovered from data using our theoretical results. These are the first results to characterize the conditions under which causal representations are identifiable without making any parametric assumptions in a general setting with unknown interventions and without faithfulness.

10.Causal Discovery using Bayesian Model Selection

Authors:Anish Dhir, Mark van der Wilk

Abstract: With only observational data on two variables, and without other assumptions, it is not possible to infer which one causes the other. Much of the causal literature has focused on guaranteeing identifiability of causal direction in statistical models for datasets where strong assumptions hold, such as additive noise or restrictions on parameter count. These methods are then subsequently tested on realistic datasets, most of which violate their assumptions. Building on previous attempts, we show how to use causal assumptions within the Bayesian framework. This allows us to specify models with realistic assumptions, while also encoding independent causal mechanisms, leading to an asymmetry between the causal directions. Identifying causal direction then becomes a Bayesian model selection problem. We analyse why Bayesian model selection works for known identifiable cases and flexible model classes, while also providing correctness guarantees about its behaviour. To demonstrate our approach, we construct a Bayesian non-parametric model that can flexibly model the joint. We then outperform previous methods on a wide range of benchmark datasets with varying data generating assumptions showing the usefulness of our method.

11.Random Distribution Shift in Refugee Placement: Strategies for Building Robust Models

Authors:Kirk Bansak, Elisabeth Paulson, Dominik Rothenhäusler

Abstract: Algorithmic assignment of refugees and asylum seekers to locations within host countries has gained attention in recent years, with implementations in the US and Switzerland. These approaches use data on past arrivals to generate machine learning models that can be used (along with assignment algorithms) to match families to locations, with the goal of maximizing a policy-relevant integration outcome such as employment status after a certain duration. Existing implementations and research train models to predict the policy outcome directly, and use these predictions in the assignment procedure. However, the merits of this approach, particularly in non-stationary settings, has not been previously explored. This study proposes and compares three different modeling strategies: the standard approach described above, an approach that uses newer data and proxy outcomes, and a hybrid approach. We show that the hybrid approach is robust to both distribution shift and weak proxy relationships -- the failure points of the other two methods, respectively. We compare these approaches empirically using data on asylum seekers in the Netherlands. Surprisingly, we find that both the proxy and hybrid approaches out-perform the standard approach in practice. These insights support the development of a real-world recommendation tool currently used by NGOs and government agencies.

12.Using Sequences of Life-events to Predict Human Lives

Authors:Germans Savcisens, Tina Eliassi-Rad, Lars Kai Hansen, Laust Mortensen, Lau Lilleholt, Anna Rogers, Ingo Zettler, Sune Lehmann

Abstract: Over the past decade, machine learning has revolutionized computers' ability to analyze text through flexible computational models. Due to their structural similarity to written language, transformer-based architectures have also shown promise as tools to make sense of a range of multi-variate sequences from protein-structures, music, electronic health records to weather-forecasts. We can also represent human lives in a way that shares this structural similarity to language. From one perspective, lives are simply sequences of events: People are born, visit the pediatrician, start school, move to a new location, get married, and so on. Here, we exploit this similarity to adapt innovations from natural language processing to examine the evolution and predictability of human lives based on detailed event sequences. We do this by drawing on arguably the most comprehensive registry data in existence, available for an entire nation of more than six million individuals across decades. Our data include information about life-events related to health, education, occupation, income, address, and working hours, recorded with day-to-day resolution. We create embeddings of life-events in a single vector space showing that this embedding space is robust and highly structured. Our models allow us to predict diverse outcomes ranging from early mortality to personality nuances, outperforming state-of-the-art models by a wide margin. Using methods for interpreting deep learning models, we probe the algorithm to understand the factors that enable our predictions. Our framework allows researchers to identify new potential mechanisms that impact life outcomes and associated possibilities for personalized interventions.

1.Partial Counterfactual Identification of Continuous Outcomes with a Curvature Sensitivity Model

Authors:Valentyn Melnychuk, Dennis Frauen, Stefan Feuerriegel

Abstract: Counterfactual inference aims to answer retrospective ''what if'' questions and thus belongs to the most fine-grained type of inference in Pearl's causality ladder. Existing methods for counterfactual inference with continuous outcomes aim at point identification and thus make strong and unnatural assumptions about the underlying structural causal model. In this paper, we relax these assumptions and aim at partial counterfactual identification of continuous outcomes, i.e., when the counterfactual query resides in an ignorance interval with informative bounds. We prove that, in general, the ignorance interval of the counterfactual queries has non-informative bounds, already when functions of structural causal models are continuously differentiable. As a remedy, we propose a novel sensitivity model called Curvature Sensitivity Model. This allows us to obtain informative bounds by bounding the curvature of level sets of the functions. We further show that existing point counterfactual identification methods are special cases of our Curvature Sensitivity Model when the bound of the curvature is set to zero. We then propose an implementation of our Curvature Sensitivity Model in the form of a novel deep generative model, which we call Augmented Pseudo-Invertible Decoder. Our implementation employs (i) residual normalizing flows with (ii) variational augmentations. We empirically demonstrate the effectiveness of our Augmented Pseudo-Invertible Decoder. To the best of our knowledge, ours is the first partial identification model for Markovian structural causal models with continuous outcomes.

2.Do we become wiser with time? On causal equivalence with tiered background knowledge

Authors:Christine W. Bang, Vanessa Didelez

Abstract: Equivalence classes of DAGs (represented by CPDAGs) may be too large to provide useful causal information. Here, we address incorporating tiered background knowledge yielding restricted equivalence classes represented by 'tiered MPDAGs'. Tiered knowledge leads to considerable gains in informativeness and computational efficiency: We show that construction of tiered MPDAGs only requires application of Meek's 1st rule, and that tiered MPDAGs (unlike general MPDAGs) are chain graphs with chordal components. This entails simplifications e.g. of determining valid adjustment sets for causal effect estimation. Further, we characterise when one tiered ordering is more informative than another, providing insights into useful aspects of background knowledge.

3.Auditing for Human Expertise

Authors:Rohan Alur, Loren Laine, Darrick K. Li, Manish Raghavan, Devavrat Shah, Dennis Shung

Abstract: High-stakes prediction tasks (e.g., patient diagnosis) are often handled by trained human experts. A common source of concern about automation in these settings is that experts may exercise intuition that is difficult to model and/or have access to information (e.g., conversations with a patient) that is simply unavailable to a would-be algorithm. This raises a natural question whether human experts add value which could not be captured by an algorithmic predictor. We develop a statistical framework under which we can pose this question as a natural hypothesis test. Indeed, as our framework highlights, detecting human expertise is more subtle than simply comparing the accuracy of expert predictions to those made by a particular learning algorithm. Instead, we propose a simple procedure which tests whether expert predictions are statistically independent from the outcomes of interest after conditioning on the available inputs (`features'). A rejection of our test thus suggests that human experts may add value to any algorithm trained on the available data, and has direct implications for whether human-AI `complementarity' is achievable in a given prediction task. We highlight the utility of our procedure using admissions data collected from the emergency department of a large academic hospital system, where we show that physicians' admit/discharge decisions for patients with acute gastrointestinal bleeding (AGIB) appear to be incorporating information not captured in a standard algorithmic screening tool. This is despite the fact that the screening tool is arguably more accurate than physicians' discretionary decisions, highlighting that -- even absent normative concerns about accountability or interpretability -- accuracy is insufficient to justify algorithmic automation.

4.Neural Differential Recurrent Neural Network with Adaptive Time Steps

Authors:Yixuan Tan, Liyan Xie, Xiuyuan Cheng

Abstract: The neural Ordinary Differential Equation (ODE) model has shown success in learning complex continuous-time processes from observations on discrete time stamps. In this work, we consider the modeling and forecasting of time series data that are non-stationary and may have sharp changes like spikes. We propose an RNN-based model, called RNN-ODE-Adap, that uses a neural ODE to represent the time development of the hidden states, and we adaptively select time steps based on the steepness of changes of the data over time so as to train the model more efficiently for the "spike-like" time series. Theoretically, RNN-ODE-Adap yields provably a consistent estimation of the intensity function for the Hawkes-type time series data. We also provide an approximation analysis of the RNN-ODE model showing the benefit of adaptive steps. The proposed model is demonstrated to achieve higher prediction accuracy with reduced computational cost on simulated dynamic system data and point process data and on a real electrocardiography dataset.

5.A Data-Driven Measure of Relative Uncertainty for Misclassification Detection

Authors:Eduardo Dadalto, Marco Romanelli, Georg Pichler, Pablo Piantanida

Abstract: Misclassification detection is an important problem in machine learning, as it allows for the identification of instances where the model's predictions are unreliable. However, conventional uncertainty measures such as Shannon entropy do not provide an effective way to infer the real uncertainty associated with the model's predictions. In this paper, we introduce a novel data-driven measure of relative uncertainty to an observer for misclassification detection. By learning patterns in the distribution of soft-predictions, our uncertainty measure can identify misclassified samples based on the predicted class probabilities. Interestingly, according to the proposed measure, soft-predictions that correspond to misclassified instances can carry a large amount of uncertainty, even though they may have low Shannon entropy. We demonstrate empirical improvements over multiple image classification tasks, outperforming state-of-the-art misclassification detection methods.

6.Streaming algorithms for evaluating noisy judges on unlabeled data -- binary classification

Authors:Andrés Corrada-Emmanuel

Abstract: The evaluation of noisy binary classifiers on unlabeled data is treated as a streaming task: given a data sketch of the decisions by an ensemble, estimate the true prevalence of the labels as well as each classifier's accuracy on them. Two fully algebraic evaluators are constructed to do this. Both are based on the assumption that the classifiers make independent errors. The first is based on majority voting. The second, the main contribution of the paper, is guaranteed to be correct. But how do we know the classifiers are independent on any given test? This principal/agent monitoring paradox is ameliorated by exploiting the failures of the independent evaluator to return sensible estimates. A search for nearly error independent trios is empirically carried out on the \texttt{adult}, \texttt{mushroom}, and \texttt{two-norm} datasets by using the algebraic failure modes to reject evaluation ensembles as too correlated. The searches are refined by constructing a surface in evaluation space that contains the true value point. The algebra of arbitrarily correlated classifiers permits the selection of a polynomial subset free of any correlation variables. Candidate evaluation ensembles are rejected if their data sketches produce independent estimates too far from the constructed surface. The results produced by the surviving ensembles can sometimes be as good as 1\%. But handling even small amounts of correlation remains a challenge. A Taylor expansion of the estimates produced when independence is assumed but the classifiers are, in fact, slightly correlated helps clarify how the independent evaluator has algebraic `blind spots'.

7.Broadcasting in random recursive dags

Authors:Simon Briend, Luc Devroye, Gabor Lugosi

Abstract: A uniform $k$-{\sc dag} generalizes the uniform random recursive tree by picking $k$ parents uniformly at random from the existing nodes. It starts with $k$ ''roots''. Each of the $k$ roots is assigned a bit. These bits are propagated by a noisy channel. The parents' bits are flipped with probability $p$, and a majority vote is taken. When all nodes have received their bits, the $k$-{\sc dag} is shown without identifying the roots. The goal is to estimate the majority bit among the roots. We identify the threshold for $p$ as a function of $k$ below which the majority rule among all nodes yields an error $c+o(1)$ with $c<1/2$. Above the threshold the majority rule errs with probability $1/2+o(1)$.

1.Constructing Semantics-Aware Adversarial Examples with Probabilistic Perspective

Authors:Andi Zhang, Damon Wischik

Abstract: In this study, we introduce a novel, probabilistic viewpoint on adversarial examples, achieved through box-constrained Langevin Monte Carlo (LMC). Proceeding from this perspective, we develop an innovative approach for generating semantics-aware adversarial examples in a principled manner. This methodology transcends the restriction imposed by geometric distance, instead opting for semantic constraints. Our approach empowers individuals to incorporate their personal comprehension of semantics into the model. Through human evaluation, we validate that our semantics-aware adversarial examples maintain their inherent meaning. Experimental findings on the MNIST and SVHN datasets demonstrate that our semantics-aware adversarial examples can effectively circumvent robust adversarial training methods tailored for traditional adversarial attacks.

2.Efficient and Robust Bayesian Selection of Hyperparameters in Dimension Reduction for Visualization

Authors:Yin-Ting Liao, Hengrui Luo, Anna Ma

Abstract: We introduce an efficient and robust auto-tuning framework for hyperparameter selection in dimension reduction (DR) algorithms, focusing on large-scale datasets and arbitrary performance metrics. By leveraging Bayesian optimization (BO) with a surrogate model, our approach enables efficient hyperparameter selection with multi-objective trade-offs and allows us to perform data-driven sensitivity analysis. By incorporating normalization and subsampling, the proposed framework demonstrates versatility and efficiency, as shown in applications to visualization techniques such as t-SNE and UMAP. We evaluate our results on various synthetic and real-world datasets using multiple quality metrics, providing a robust and efficient solution for hyperparameter selection in DR algorithms.

3.Sharded Bayesian Additive Regression Trees

Authors:Hengrui Luo, Matthew T. Pratola

Abstract: In this paper we develop the randomized Sharded Bayesian Additive Regression Trees (SBT) model. We introduce a randomization auxiliary variable and a sharding tree to decide partitioning of data, and fit each partition component to a sub-model using Bayesian Additive Regression Tree (BART). By observing that the optimal design of a sharding tree can determine optimal sharding for sub-models on a product space, we introduce an intersection tree structure to completely specify both the sharding and modeling using only tree structures. In addition to experiments, we also derive the theoretical optimal weights for minimizing posterior contractions and prove the worst-case complexity of SBT.

4.On Masked Pre-training and the Marginal Likelihood

Authors:Pablo Moreno-Muñoz, Pol G. Recasens, Søren Hauberg

Abstract: Masked pre-training removes random input dimensions and learns a model that can predict the missing values. Empirical results indicate that this intuitive form of self-supervised learning yields models that generalize very well to new domains. A theoretical understanding is, however, lacking. This paper shows that masked pre-training with a suitable cumulative scoring function corresponds to maximizing the model's marginal likelihood, which is de facto the Bayesian model selection measure of generalization. Beyond shedding light on the success of masked pre-training, this insight also suggests that Bayesian models can be trained with appropriately designed self-supervision. Empirically, we confirm the developed theory and explore the main learning principles of masked pre-training in large language models.

5.Decomposing Global Feature Effects Based on Feature Interactions

Authors:Julia Herbinger, Bernd Bischl, Giuseppe Casalicchio

Abstract: Global feature effect methods, such as partial dependence plots, provide an intelligible visualization of the expected marginal feature effect. However, such global feature effect methods can be misleading, as they do not represent local feature effects of single observations well when feature interactions are present. We formally introduce generalized additive decomposition of global effects (GADGET), which is a new framework based on recursive partitioning to find interpretable regions in the feature space such that the interaction-related heterogeneity of local feature effects is minimized. We provide a mathematical foundation of the framework and show that it is applicable to the most popular methods to visualize marginal feature effects, namely partial dependence, accumulated local effects, and Shapley additive explanations (SHAP) dependence. Furthermore, we introduce a new permutation-based interaction test to detect significant feature interactions that is applicable to any feature effect method that fits into our proposed framework. We empirically evaluate the theoretical characteristics of the proposed methods based on various feature effect methods in different experimental settings. Moreover, we apply our introduced methodology to two real-world examples to showcase their usefulness.

6.Nonparametric Identifiability of Causal Representations from Unknown Interventions

Authors:Julius von Kügelgen, Michel Besserve, Wendong Liang, Luigi Gresele, Armin Kekić, Elias Bareinboim, David M. Blei, Bernhard Schölkopf

Abstract: We study causal representation learning, the task of inferring latent causal variables and their causal relations from high-dimensional functions ("mixtures") of the variables. Prior work relies on weak supervision, in the form of counterfactual pre- and post-intervention views or temporal structure; places restrictive assumptions, such as linearity, on the mixing function or latent causal model; or requires partial knowledge of the generative process, such as the causal graph or the intervention targets. We instead consider the general setting in which both the causal model and the mixing function are nonparametric. The learning signal takes the form of multiple datasets, or environments, arising from unknown interventions in the underlying causal model. Our goal is to identify both the ground truth latents and their causal graph up to a set of ambiguities which we show to be irresolvable from interventional data. We study the fundamental setting of two causal variables and prove that the observational distribution and one perfect intervention per node suffice for identifiability, subject to a genericity condition. This condition rules out spurious solutions that involve fine-tuning of the intervened and observational distributions, mirroring similar conditions for nonlinear cause-effect inference. For an arbitrary number of variables, we show that two distinct paired perfect interventions per node guarantee identifiability. Further, we demonstrate that the strengths of causal influences among the latent variables are preserved by all equivalent solutions, rendering the inferred representation appropriate for drawing causal conclusions from new data. Our study provides the first identifiability results for the general nonparametric setting with unknown interventions, and elucidates what is possible and impossible for causal representation learning without more direct supervision.

7.Approximate Stein Classes for Truncated Density Estimation

Authors:Daniel J. Williams, Song Liu

Abstract: Estimating truncated density models is difficult, as these models have intractable normalising constants and hard to satisfy boundary conditions. Score matching can be adapted to solve the truncated density estimation problem, but requires a continuous weighting function which takes zero at the boundary and is positive elsewhere. Evaluation of such a weighting function (and its gradient) often requires a closed-form expression of the truncation boundary and finding a solution to a complicated optimisation problem. In this paper, we propose approximate Stein classes, which in turn leads to a relaxed Stein identity for truncated density estimation. We develop a novel discrepancy measure, truncated kernelised Stein discrepancy (TKSD), which does not require fixing a weighting function in advance, and can be evaluated using only samples on the boundary. We estimate a truncated density model by minimising the Lagrangian dual of TKSD. Finally, experiments show the accuracy of our method to be an improvement over previous works even without the explicit functional form of the boundary.

8.On the Effectiveness of Hybrid Mutual Information Estimation

Authors:Marco Federici, David Ruhe, Patrick Forré

Abstract: Estimating the mutual information from samples from a joint distribution is a challenging problem in both science and engineering. In this work, we realize a variational bound that generalizes both discriminative and generative approaches. Using this bound, we propose a hybrid method to mitigate their respective shortcomings. Further, we propose Predictive Quantization (PQ): a simple generative method that can be easily combined with discriminative estimators for minimal computational overhead. Our propositions yield a tighter bound on the information thanks to the reduced variance of the estimator. We test our methods on a challenging task of correlated high-dimensional Gaussian distributions and a stochastic process involving a system of free particles subjected to a fixed energy landscape. Empirical results show that hybrid methods consistently improved mutual information estimates when compared to the corresponding discriminative counterpart.

9.Unfair Utilities and First Steps Towards Improving Them

Authors:Frederik Hytting Jørgensen, Sebastian Weichwald, Jonas Peters

Abstract: Many fairness criteria constrain the policy or choice of predictors. In this work, we propose a different framework for thinking about fairness: Instead of constraining the policy or choice of predictors, we consider which utility a policy is optimizing for. We define value of information fairness and propose to not use utilities that do not satisfy this criterion. We describe how to modify a utility to satisfy this fairness criterion and discuss the consequences this might have on the corresponding optimal policies.

10.Byzantine-Robust Clustered Federated Learning

Authors:Zhixu Tao, Kun Yang, Sanjeev R. Kulkarni

Abstract: This paper focuses on the problem of adversarial attacks from Byzantine machines in a Federated Learning setting where non-Byzantine machines can be partitioned into disjoint clusters. In this setting, non-Byzantine machines in the same cluster have the same underlying data distribution, and different clusters of non-Byzantine machines have different learning tasks. Byzantine machines can adversarially attack any cluster and disturb the training process on clusters they attack. In the presence of Byzantine machines, the goal of our work is to identify cluster membership of non-Byzantine machines and optimize the models learned by each cluster. We adopt the Iterative Federated Clustering Algorithm (IFCA) framework of Ghosh et al. (2020) to alternatively estimate cluster membership and optimize models. In order to make this framework robust against adversarial attacks from Byzantine machines, we use coordinate-wise trimmed mean and coordinate-wise median aggregation methods used by Yin et al. (2018). Specifically, we propose a new Byzantine-Robust Iterative Federated Clustering Algorithm to improve on the results in Ghosh et al. (2019). We prove a convergence rate for this algorithm for strongly convex loss functions. We compare our convergence rate with the convergence rate of an existing algorithm, and we demonstrate the performance of our algorithm on simulated data.

11.Data Interpolants -- That's What Discriminators in Higher-order Gradient-regularized GANs Are

Authors:Siddarth Asokan, Chandra Sekhar Seelamantula

Abstract: We consider the problem of optimizing the discriminator in generative adversarial networks (GANs) subject to higher-order gradient regularization. We show analytically, via the least-squares (LSGAN) and Wasserstein (WGAN) GAN variants, that the discriminator optimization problem is one of interpolation in $n$-dimensions. The optimal discriminator, derived using variational Calculus, turns out to be the solution to a partial differential equation involving the iterated Laplacian or the polyharmonic operator. The solution is implementable in closed-form via polyharmonic radial basis function (RBF) interpolation. In view of the polyharmonic connection, we refer to the corresponding GANs as Poly-LSGAN and Poly-WGAN. Through experimental validation on multivariate Gaussians, we show that implementing the optimal RBF discriminator in closed-form, with penalty orders $m \approx\lceil \frac{n}{2} \rceil $, results in superior performance, compared to training GAN with arbitrarily chosen discriminator architectures. We employ the Poly-WGAN discriminator to model the latent space distribution of the data with encoder-decoder-based GAN flavors such as Wasserstein autoencoders.

12.Birth of a Transformer: A Memory Viewpoint

Authors:Alberto Bietti, Vivien Cabannes, Diane Bouchacourt, Herve Jegou, Leon Bottou

Abstract: Large language models based on transformers have achieved great empirical successes. However, as they are deployed more widely, there is a growing need to better understand their internal mechanisms in order to make them more reliable. These models appear to store vast amounts of knowledge from their training data, and to adapt quickly to new information provided in their context or prompt. We study how transformers balance these two types of knowledge by considering a synthetic setup where tokens are generated from either global or context-specific bigram distributions. By a careful empirical analysis of the training process on a simplified two-layer transformer, we illustrate the fast learning of global bigrams and the slower development of an "induction head" mechanism for the in-context bigrams. We highlight the role of weight matrices as associative memories, provide theoretical insights on how gradients enable their learning during training, and study the role of data-distributional properties.

13.Loss-Optimal Classification Trees: A Generalized Framework and the Logistic Case

Authors:Tommaso Aldinucci, Matteo Lapucci

Abstract: The Classification Tree (CT) is one of the most common models in interpretable machine learning. Although such models are usually built with greedy strategies, in recent years, thanks to remarkable advances in Mixer-Integer Programming (MIP) solvers, several exact formulations of the learning problem have been developed. In this paper, we argue that some of the most relevant ones among these training models can be encapsulated within a general framework, whose instances are shaped by the specification of loss functions and regularizers. Next, we introduce a novel realization of this framework: specifically, we consider the logistic loss, handled in the MIP setting by a linear piece-wise approximation, and couple it with $\ell_1$-regularization terms. The resulting Optimal Logistic Tree model numerically proves to be able to induce trees with enhanced interpretability features and competitive generalization capabilities, compared to the state-of-the-art MIP-based approaches.

14.Interaction Measures, Partition Lattices and Kernel Tests for High-Order Interactions

Authors:Zhaolu Liu, Robert L. Peach, Pedro A. M. Mediano, Mauricio Barahona

Abstract: Models that rely solely on pairwise relationships often fail to capture the complete statistical structure of the complex multivariate data found in diverse domains, such as socio-economic, ecological, or biomedical systems. Non-trivial dependencies between groups of more than two variables can play a significant role in the analysis and modelling of such systems, yet extracting such high-order interactions from data remains challenging. Here, we introduce a hierarchy of $d$-order ($d \geq 2$) interaction measures, increasingly inclusive of possible factorisations of the joint probability distribution, and define non-parametric, kernel-based tests to establish systematically the statistical significance of $d$-order interactions. We also establish mathematical links with lattice theory, which elucidate the derivation of the interaction measures and their composite permutation tests; clarify the connection of simplicial complexes with kernel matrix centring; and provide a means to enhance computational efficiency. We illustrate our results numerically with validations on synthetic data, and through an application to neuroimaging data.

1.Online Label Shift: Optimal Dynamic Regret meets Practical Algorithms

Authors:Dheeraj Baby, Saurabh Garg, Tzu-Ching Yen, Sivaraman Balakrishnan, Zachary Chase Lipton, Yu-Xiang Wang

Abstract: This paper focuses on supervised and unsupervised online label shift, where the class marginals $Q(y)$ varies but the class-conditionals $Q(x|y)$ remain invariant. In the unsupervised setting, our goal is to adapt a learner, trained on some offline labeled data, to changing label distributions given unlabeled online data. In the supervised setting, we must both learn a classifier and adapt to the dynamically evolving class marginals given only labeled online data. We develop novel algorithms that reduce the adaptation problem to online regression and guarantee optimal dynamic regret without any prior knowledge of the extent of drift in the label distribution. Our solution is based on bootstrapping the estimates of \emph{online regression oracles} that track the drifting proportions. Experiments across numerous simulated and real-world online label shift scenarios demonstrate the superior performance of our proposed approaches, often achieving 1-3\% improvement in accuracy while being sample and computationally efficient. Code is publicly available at

2.Parameter-free projected gradient descent

Authors:Evgenii Chzhen LMO, CELESTE, Christophe Giraud LMO, CELESTE, Gilles Stoltz LMO, CELESTE

Abstract: We consider the problem of minimizing a convex function over a closed convex set, with Projected Gradient Descent (PGD). We propose a fully parameter-free version of AdaGrad, which is adaptive to the distance between the initialization and the optimum, and to the sum of the square norm of the subgradients. Our algorithm is able to handle projection steps, does not involve restarts, reweighing along the trajectory or additional gradient evaluations compared to the classical PGD. It also fulfills optimal rates of convergence for cumulative regret up to logarithmic factors. We provide an extension of our approach to stochastic optimization and conduct numerical experiments supporting the developed theory.

3.A Unified Framework for U-Net Design and Analysis

Authors:Christopher Williams, Fabian Falck, George Deligiannidis, Chris Holmes, Arnaud Doucet, Saifuddin Syed

Abstract: U-Nets are a go-to, state-of-the-art neural architecture across numerous tasks for continuous signals on a square such as images and Partial Differential Equations (PDE), however their design and architecture is understudied. In this paper, we provide a framework for designing and analysing general U-Net architectures. We present theoretical results which characterise the role of the encoder and decoder in a U-Net, their high-resolution scaling limits and their conjugacy to ResNets via preconditioning. We propose Multi-ResNets, U-Nets with a simplified, wavelet-based encoder without learnable parameters. Further, we show how to design novel U-Net architectures which encode function constraints, natural bases, or the geometry of the data. In diffusion models, our framework enables us to identify that high-frequency information is dominated by noise exponentially faster, and show how U-Nets with average pooling exploit this. In our experiments, we demonstrate how Multi-ResNets achieve competitive and often superior performance compared to classical U-Nets in image segmentation, PDE surrogate modelling, and generative modelling with diffusion models. Our U-Net framework paves the way to study the theoretical properties of U-Nets and design natural, scalable neural architectures for a multitude of problems beyond the square.

4.Optimal Estimates for Pairwise Learning with Deep ReLU Networks

Authors:Junyu Zhou, Shuo Huang, Han Feng, Ding-Xuan Zhou

Abstract: Pairwise learning refers to learning tasks where a loss takes a pair of samples into consideration. In this paper, we study pairwise learning with deep ReLU networks and estimate the excess generalization error. For a general loss satisfying some mild conditions, a sharp bound for the estimation error of order $O((V\log(n) /n)^{1/(2-\beta)})$ is established. In particular, with the pairwise least squares loss, we derive a nearly optimal bound of the excess generalization error which achieves the minimax lower bound up to a logrithmic term when the true predictor satisfies some smoothness regularities.

5.Online-to-PAC Conversions: Generalization Bounds via Regret Analysis

Authors:Gábor Lugosi, Gergely Neu

Abstract: We present a new framework for deriving bounds on the generalization bound of statistical learning algorithms from the perspective of online learning. Specifically, we construct an online learning game called the "generalization game", where an online learner is trying to compete with a fixed statistical learning algorithm in predicting the sequence of generalization gaps on a training set of i.i.d. data points. We establish a connection between the online and statistical learning setting by showing that the existence of an online learning algorithm with bounded regret in this game implies a bound on the generalization error of the statistical learning algorithm, up to a martingale concentration term that is independent of the complexity of the statistical learning method. This technique allows us to recover several standard generalization bounds including a range of PAC-Bayesian and information-theoretic guarantees, as well as generalizations thereof.

6.Hypothesis Transfer Learning with Surrogate Classification Losses

Authors:Anass Aghbalou, Guillaume Staerman

Abstract: Hypothesis transfer learning (HTL) contrasts domain adaptation by allowing for a previous task leverage, named the source, into a new one, the target, without requiring access to the source data. Indeed, HTL relies only on a hypothesis learnt from such source data, relieving the hurdle of expansive data storage and providing great practical benefits. Hence, HTL is highly beneficial for real-world applications relying on big data. The analysis of such a method from a theoretical perspective faces multiple challenges, particularly in classification tasks. This paper deals with this problem by studying the learning theory of HTL through algorithmic stability, an attractive theoretical framework for machine learning algorithms analysis. In particular, we are interested in the statistical behaviour of the regularized empirical risk minimizers in the case of binary classification. Our stability analysis provides learning guarantees under mild assumptions. Consequently, we derive several complexity-free generalization bounds for essential statistical quantities like the training error, the excess risk and cross-validation estimates. These refined bounds allow understanding the benefits of transfer learning and comparing the behaviour of standard losses in different scenarios, leading to valuable insights for practitioners.

7.Bures-Wasserstein Means of Graphs

Authors:Isabel Haasler, Pascal Frossard

Abstract: Finding the mean of sampled data is a fundamental task in machine learning and statistics. However, in cases where the data samples are graph objects, defining a mean is an inherently difficult task. We propose a novel framework for defining a graph mean via embeddings in the space of smooth graph signal distributions, where graph similarity can be measured using the Wasserstein metric. By finding a mean in this embedding space, we can recover a mean graph that preserves structural information. We establish the existence and uniqueness of the novel graph mean, and provide an iterative algorithm for computing it. To highlight the potential of our framework as a valuable tool for practical applications in machine learning, it is evaluated on various tasks, including k-means clustering of structured graphs, classification of functional brain networks, and semi-supervised node classification in multi-layer graphs. Our experimental results demonstrate that our approach achieves consistent performance, outperforms existing baseline approaches, and improves state-of-the-art methods.

8.Neuro-Causal Factor Analysis

Authors:Alex Markham, Mingyu Liu, Bryon Aragam, Liam Solus

Abstract: Factor analysis (FA) is a statistical tool for studying how observed variables with some mutual dependences can be expressed as functions of mutually independent unobserved factors, and it is widely applied throughout the psychological, biological, and physical sciences. We revisit this classic method from the comparatively new perspective given by advancements in causal discovery and deep learning, introducing a framework for Neuro-Causal Factor Analysis (NCFA). Our approach is fully nonparametric: it identifies factors via latent causal discovery methods and then uses a variational autoencoder (VAE) that is constrained to abide by the Markov factorization of the distribution with respect to the learned graph. We evaluate NCFA on real and synthetic data sets, finding that it performs comparably to standard VAEs on data reconstruction tasks but with the advantages of sparser architecture, lower model complexity, and causal interpretability. Unlike traditional FA methods, our proposed NCFA method allows learning and reasoning about the latent factors underlying observed data from a justifiably causal perspective, even when the relations between factors and measurements are highly nonlinear.

9.Distance Rank Score: Unsupervised filter method for feature selection on imbalanced dataset

Authors:Katarina Firdova, Céline Labart, Arthur Martel

Abstract: This paper presents a new filter method for unsupervised feature selection. This method is particularly effective on imbalanced multi-class dataset, as in case of clusters of different anomaly types. Existing methods usually involve the variance of the features, which is not suitable when the different types of observations are not represented equally. Our method, based on Spearman's Rank Correlation between distances on the observations and on feature values, avoids this drawback. The performance of the method is measured on several clustering problems and is compared with existing filter methods suitable for unsupervised data.

10.EAMDrift: An interpretable self retrain model for time series

Authors:Gonçalo Mateus, Cláudia Soares, João Leitão, António Rodrigues

Abstract: The use of machine learning for time series prediction has become increasingly popular across various industries thanks to the availability of time series data and advancements in machine learning algorithms. However, traditional methods for time series forecasting rely on pre-optimized models that are ill-equipped to handle unpredictable patterns in data. In this paper, we present EAMDrift, a novel method that combines forecasts from multiple individual predictors by weighting each prediction according to a performance metric. EAMDrift is designed to automatically adapt to out-of-distribution patterns in data and identify the most appropriate models to use at each moment through interpretable mechanisms, which include an automatic retraining process. Specifically, we encode different concepts with different models, each functioning as an observer of specific behaviors. The activation of the overall model then identifies which subset of the concept observers is identifying concepts in the data. This activation is interpretable and based on learned rules, allowing to study of input variables relations. Our study on real-world datasets shows that EAMDrift outperforms individual baseline models by 20% and achieves comparable accuracy results to non-interpretable ensemble models. These findings demonstrate the efficacy of EAMDrift for time-series prediction and highlight the importance of interpretability in machine learning models.

11.A Nested Matrix-Tensor Model for Noisy Multi-view Clustering

Authors:Mohamed El Amine Seddik, Mastane Achab, Henrique Goulart, Merouane Debbah

Abstract: In this paper, we propose a nested matrix-tensor model which extends the spiked rank-one tensor model of order three. This model is particularly motivated by a multi-view clustering problem in which multiple noisy observations of each data point are acquired, with potentially non-uniform variances along the views. In this case, data can be naturally represented by an order-three tensor where the views are stacked. Given such a tensor, we consider the estimation of the hidden clusters via performing a best rank-one tensor approximation. In order to study the theoretical performance of this approach, we characterize the behavior of this best rank-one approximation in terms of the alignments of the obtained component vectors with the hidden model parameter vectors, in the large-dimensional regime. In particular, we show that our theoretical results allow us to anticipate the exact accuracy of the proposed clustering approach. Furthermore, numerical experiments indicate that leveraging our tensor-based approach yields better accuracy compared to a naive unfolding-based algorithm which ignores the underlying low-rank tensor structure. Our analysis unveils unexpected and non-trivial phase transition phenomena depending on the model parameters, ``interpolating'' between the typical behavior observed for the spiked matrix and tensor models.

12.Knowledge Graph Embedding with Electronic Health Records Data via Latent Graphical Block Model

Authors:Junwei Lu, Jin Yin, Tianxi Cai

Abstract: Due to the increasing adoption of electronic health records (EHR), large scale EHRs have become another rich data source for translational clinical research. Despite its potential, deriving generalizable knowledge from EHR data remains challenging. First, EHR data are generated as part of clinical care with data elements too detailed and fragmented for research. Despite recent progress in mapping EHR data to common ontology with hierarchical structures, much development is still needed to enable automatic grouping of local EHR codes to meaningful clinical concepts at a large scale. Second, the total number of unique EHR features is large, imposing methodological challenges to derive reproducible knowledge graph, especially when interest lies in conditional dependency structure. Third, the detailed EHR data on a very large patient cohort imposes additional computational challenge to deriving a knowledge network. To overcome these challenges, we propose to infer the conditional dependency structure among EHR features via a latent graphical block model (LGBM). The LGBM has a two layer structure with the first providing semantic embedding vector (SEV) representation for the EHR features and the second overlaying a graphical block model on the latent SEVs. The block structures on the graphical model also allows us to cluster synonymous features in EHR. We propose to learn the LGBM efficiently, in both statistical and computational sense, based on the empirical point mutual information matrix. We establish the statistical rates of the proposed estimators and show the perfect recovery of the block structure. Numerical results from simulation studies and real EHR data analyses suggest that the proposed LGBM estimator performs well in finite sample.

13.Learning to solve Bayesian inverse problems: An amortized variational inference approach

Authors:Sharmila Karumuri, Ilias Bilionis

Abstract: Inverse problems, i.e., estimating parameters of physical models from experimental data, are ubiquitous in science and engineering. The Bayesian formulation is the gold standard because it alleviates ill-posedness issues and quantifies epistemic uncertainty. Since analytical posteriors are not typically available, one resorts to Markov chain Monte Carlo sampling or approximate variational inference. However, inference needs to be rerun from scratch for each new set of data. This drawback limits the applicability of the Bayesian formulation to real-time settings, e.g., health monitoring of engineered systems, and medical diagnosis. The objective of this paper is to develop a methodology that enables real-time inference by learning the Bayesian inverse map, i.e., the map from data to posteriors. Our approach is as follows. We represent the posterior distribution using a parameterization based on deep neural networks. Next, we learn the network parameters by amortized variational inference method which involves maximizing the expectation of evidence lower bound over all possible datasets compatible with the model. We demonstrate our approach by solving examples a set of benchmark problems from science and engineering. Our results show that the posterior estimates of our approach are in agreement with the corresponding ground truth obtained by Markov chain Monte Carlo. Once trained, our approach provides the posterior parameters of observation just at the cost of a forward pass of the neural network.

14.Constrained Causal Bayesian Optimization

Authors:Virginia Aglietti, Alan Malek, Ira Ktena, Silvia Chiappa

Abstract: We propose constrained causal Bayesian optimization (cCBO), an approach for finding interventions in a known causal graph that optimize a target variable under some constraints. cCBO first reduces the search space by exploiting the graph structure and, if available, an observational dataset; and then solves the restricted optimization problem by modelling target and constraint quantities using Gaussian processes and by sequentially selecting interventions via a constrained expected improvement acquisition function. We propose different surrogate models that enable to integrate observational and interventional data while capturing correlation among effects with increasing levels of sophistication. We evaluate cCBO on artificial and real-world causal graphs showing successful trade off between fast convergence and percentage of feasible interventions.

1.Perturbation-Assisted Sample Synthesis: A Novel Approach for Uncertainty Quantification

Authors:Yifei Liu, Rex Shen, Xiaotong Shen

Abstract: This paper introduces a novel generator called Perturbation-Assisted Sample Synthesis (PASS), designed for drawing reliable conclusions from complex data, especially when using advanced modeling techniques like deep neural networks. PASS utilizes perturbation to generate synthetic data that closely mirrors the distribution of raw data, encompassing numerical and unstructured data types such as gene expression, images, and text. By estimating the data-generating distribution and leveraging large pre-trained generative models, PASS enhances estimation accuracy, providing an estimated distribution of any statistic through Monte Carlo experiments. Building on PASS, we propose a generative inference framework called Perturbation-Assisted Inference (PAI), which offers a statistical guarantee of validity. In pivotal inference, PAI enables accurate conclusions without knowing a pivotal's distribution as in simulations, even with limited data. In non-pivotal situations, we train PASS using an independent holdout sample, resulting in credible conclusions. To showcase PAI's capability in tackling complex problems, we highlight its applications in three domains: image synthesis inference, sentiment word inference, and multimodal inference via stable diffusion.

2.Adversarial Adaptive Sampling: Unify PINN and Optimal Transport for the Approximation of PDEs

Authors:Kejun Tang, Jiayu Zhai, Xiaoliang Wan, Chao Yang

Abstract: Solving partial differential equations (PDEs) is a central task in scientific computing. Recently, neural network approximation of PDEs has received increasing attention due to its flexible meshless discretization and its potential for high-dimensional problems. One fundamental numerical difficulty is that random samples in the training set introduce statistical errors into the discretization of loss functional which may become the dominant error in the final approximation, and therefore overshadow the modeling capability of the neural network. In this work, we propose a new minmax formulation to optimize simultaneously the approximate solution, given by a neural network model, and the random samples in the training set, provided by a deep generative model. The key idea is to use a deep generative model to adjust random samples in the training set such that the residual induced by the approximate PDE solution can maintain a smooth profile when it is being minimized. Such an idea is achieved by implicitly embedding the Wasserstein distance between the residual-induced distribution and the uniform distribution into the loss, which is then minimized together with the residual. A nearly uniform residual profile means that its variance is small for any normalized weight function such that the Monte Carlo approximation error of the loss functional is reduced significantly for a certain sample size. The adversarial adaptive sampling (AAS) approach proposed in this work is the first attempt to formulate two essential components, minimizing the residual and seeking the optimal training set, into one minmax objective functional for the neural network approximation of PDEs.

1.Neural Fourier Transform: A General Approach to Equivariant Representation Learning

Authors:Masanori Koyama, Kenji Fukumizu, Kohei Hayashi, Takeru Miyato

Abstract: Symmetry learning has proven to be an effective approach for extracting the hidden structure of data, with the concept of equivariance relation playing the central role. However, most of the current studies are built on architectural theory and corresponding assumptions on the form of data. We propose Neural Fourier Transform (NFT), a general framework of learning the latent linear action of the group without assuming explicit knowledge of how the group acts on data. We present the theoretical foundations of NFT and show that the existence of a linear equivariant feature, which has been assumed ubiquitously in equivariance learning, is equivalent to the existence of a group invariant kernel on the dataspace. We also provide experimental results to demonstrate the application of NFT in typical scenarios with varying levels of knowledge about the acting group.

2.A Bayesian sparse factor model with adaptive posterior concentration

Authors:Ilsang Ohn, Lizhen Lin, Yongdai Kim

Abstract: In this paper, we propose a new Bayesian inference method for a high-dimensional sparse factor model that allows both the factor dimensionality and the sparse structure of the loading matrix to be inferred. The novelty is to introduce a certain dependence between the sparsity level and the factor dimensionality, which leads to adaptive posterior concentration while keeping computational tractability. We show that the posterior distribution asymptotically concentrates on the true factor dimensionality, and more importantly, this posterior consistency is adaptive to the sparsity level of the true loading matrix and the noise variance. We also prove that the proposed Bayesian model attains the optimal detection rate of the factor dimensionality in a more general situation than those found in the literature. Moreover, we obtain a near-optimal posterior concentration rate of the covariance matrix. Numerical studies are conducted and show the superiority of the proposed method compared with other competitors.

3.Escaping mediocrity: how two-layer networks learn hard single-index models with SGD

Authors:Luca Arnaboldi, Florent Krzakala, Bruno Loureiro, Ludovic Stephan

Abstract: This study explores the sample complexity for two-layer neural networks to learn a single-index target function under Stochastic Gradient Descent (SGD), focusing on the challenging regime where many flat directions are present at initialization. It is well-established that in this scenario $n=O(d\log{d})$ samples are typically needed. However, we provide precise results concerning the pre-factors in high-dimensional contexts and for varying widths. Notably, our findings suggest that overparameterization can only enhance convergence by a constant factor within this problem class. These insights are grounded in the reduction of SGD dynamics to a stochastic process in lower dimensions, where escaping mediocrity equates to calculating an exit time. Yet, we demonstrate that a deterministic approximation of this process adequately represents the escape time, implying that the role of stochasticity may be minimal in this scenario.

4.Generalization Ability of Wide Residual Networks

Authors:Jianfa Lai, Zixiong Yu, Songtao Tian, Qian Lin

Abstract: In this paper, we study the generalization ability of the wide residual network on $\mathbb{S}^{d-1}$ with the ReLU activation function. We first show that as the width $m\rightarrow\infty$, the residual network kernel (RNK) uniformly converges to the residual neural tangent kernel (RNTK). This uniform convergence further guarantees that the generalization error of the residual network converges to that of the kernel regression with respect to the RNTK. As direct corollaries, we then show $i)$ the wide residual network with the early stopping strategy can achieve the minimax rate provided that the target regression function falls in the reproducing kernel Hilbert space (RKHS) associated with the RNTK; $ii)$ the wide residual network can not generalize well if it is trained till overfitting the data. We finally illustrate some experiments to reconcile the contradiction between our theoretical result and the widely observed ``benign overfitting phenomenon''

5.Learning Two-Layer Neural Networks, One (Giant) Step at a Time

Authors:Yatin Dandi, Florent Krzakala, Bruno Loureiro, Luca Pesce, Ludovic Stephan

Abstract: We study the training dynamics of shallow neural networks, investigating the conditions under which a limited number of large batch gradient descent steps can facilitate feature learning beyond the kernel regime. We compare the influence of batch size and that of multiple (but finitely many) steps. Our analysis of a single-step process reveals that while a batch size of $n = O(d)$ enables feature learning, it is only adequate for learning a single direction, or a single-index model. In contrast, $n = O(d^2)$ is essential for learning multiple directions and specialization. Moreover, we demonstrate that ``hard'' directions, which lack the first $\ell$ Hermite coefficients, remain unobserved and require a batch size of $n = O(d^\ell)$ for being captured by gradient descent. Upon iterating a few steps, the scenario changes: a batch-size of $n = O(d)$ is enough to learn new target directions spanning the subspace linearly connected in the Hermite basis to the previously learned directions, thereby a staircase property. Our analysis utilizes a blend of techniques related to concentration, projection-based conditioning, and Gaussian equivalence that are of independent interest. By determining the conditions necessary for learning and specialization, our results highlight the interaction between batch size and number of iterations, and lead to a hierarchical depiction where learning performance exhibits a stairway to accuracy over time and batch size, shedding new light on feature learning in neural networks.

1.Tree-Based Diffusion Schrödinger Bridge with Applications to Wasserstein Barycenters

Authors:Maxence Noble, Valentin De Bortoli, Arnaud Doucet, Alain Durmus

Abstract: Multi-marginal Optimal Transport (mOT), a generalization of OT, aims at minimizing the integral of a cost function with respect to a distribution with some prescribed marginals. In this paper, we consider an entropic version of mOT with a tree-structured quadratic cost, i.e., a function that can be written as a sum of pairwise cost functions between the nodes of a tree. To address this problem, we develop Tree-based Diffusion Schr\"odinger Bridge (TreeDSB), an extension of the Diffusion Schr\"odinger Bridge (DSB) algorithm. TreeDSB corresponds to a dynamic and continuous state-space counterpart of the multimarginal Sinkhorn algorithm. A notable use case of our methodology is to compute Wasserstein barycenters which can be recast as the solution of a mOT problem on a star-shaped tree. We demonstrate that our methodology can be applied in high-dimensional settings such as image interpolation and Bayesian fusion.

2.Detecting Errors in Numerical Data via any Regression Model

Authors:Hang Zhou, Jonas Mueller, Mayank Kumar, Jane-Ling Wang, Jing Lei

Abstract: Noise plagues many numerical datasets, where the recorded values in the data may fail to match the true underlying values due to reasons including: erroneous sensors, data entry/processing mistakes, or imperfect human estimates. Here we consider estimating \emph{which} data values are incorrect along a numerical column. We present a model-agnostic approach that can utilize \emph{any} regressor (i.e.\ statistical or machine learning model) which was fit to predict values in this column based on the other variables in the dataset. By accounting for various uncertainties, our approach distinguishes between genuine anomalies and natural data fluctuations, conditioned on the available information in the dataset. We establish theoretical guarantees for our method and show that other approaches like conformal inference struggle to detect errors. We also contribute a new error detection benchmark involving 5 regression datasets with real-world numerical errors (for which the true values are also known). In this benchmark and additional simulation studies, our method identifies incorrect values with better precision/recall than other approaches.

3.Sources of Uncertainty in Machine Learning -- A Statisticians' View

Authors:Cornelia Gruber, Patrick Oliver Schenk, Malte Schierholz, Frauke Kreuter, Göran Kauermann

Abstract: Machine Learning and Deep Learning have achieved an impressive standard today, enabling us to answer questions that were inconceivable a few years ago. Besides these successes, it becomes clear, that beyond pure prediction, which is the primary strength of most supervised machine learning algorithms, the quantification of uncertainty is relevant and necessary as well. While first concepts and ideas in this direction have emerged in recent years, this paper adopts a conceptual perspective and examines possible sources of uncertainty. By adopting the viewpoint of a statistician, we discuss the concepts of aleatoric and epistemic uncertainty, which are more commonly associated with machine learning. The paper aims to formalize the two types of uncertainty and demonstrates that sources of uncertainty are miscellaneous and can not always be decomposed into aleatoric and epistemic. Drawing parallels between statistical concepts and uncertainty in machine learning, we also demonstrate the role of data and their influence on uncertainty.

4.On the Generalization Capacities of Neural Controlled Differential Equations

Authors:Linus Bleistein, Agathe Guilloux

Abstract: We consider a supervised learning setup in which the goal is to predicts an outcome from a sample of irregularly sampled time series using Neural Controlled Differential Equations (Kidger, Morrill, et al. 2020). In our framework, the time series is a discretization of an unobserved continuous path, and the outcome depends on this path through a controlled differential equation with unknown vector field. Learning with discrete data thus induces a discretization bias, which we precisely quantify. Using theoretical results on the continuity of the flow of controlled differential equations, we show that the approximation bias is directly related to the approximation error of a Lipschitz function defining the generative model by a shallow neural network. By combining these result with recent work linking the Lipschitz constant of neural networks to their generalization capacities, we upper bound the generalization gap between the expected loss attained by the empirical risk minimizer and the expected loss of the true predictor.

5.A Robust Probabilistic Approach to Stochastic Subspace Identification

Authors:Brandon J. O'Connell, Timothy J. Rogers

Abstract: Modal parameter estimation of operational structures is often a challenging task when confronted with unwanted distortions (outliers) in field measurements. Atypical observations present a problem to operational modal analysis (OMA) algorithms, such as stochastic subspace identification (SSI), severely biasing parameter estimates and resulting in misidentification of the system. Despite this predicament, no simple mechanism currently exists capable of dealing with such anomalies in SSI. Addressing this problem, this paper first introduces a novel probabilistic formulation of stochastic subspace identification (Prob-SSI), realised using probabilistic projections. Mathematically, the equivalence between this model and the classic algorithm is demonstrated. This fresh perspective, viewing SSI as a problem in probabilistic inference, lays the necessary mathematical foundation to enable a plethora of new, more sophisticated OMA approaches. To this end, a statistically robust SSI algorithm (robust Prob-SSI) is developed, capable of providing a principled and automatic way of handling outlying or anomalous data in the measured timeseries, such as may occur in field recordings, e.g. intermittent sensor dropout. Robust Prob-SSI is shown to outperform conventional SSI when confronted with 'corrupted' data, exhibiting improved identification performance and higher levels of confidence in the found poles when viewing consistency (stabilisation) diagrams. Similar benefits are also demonstrated on the Z24 Bridge benchmark dataset, highlighting enhanced performance on measured systems.

6.Error Bounds for Flow Matching Methods

Authors:Joe Benton, George Deligiannidis, Arnaud Doucet

Abstract: Score-based generative models are a popular class of generative modelling techniques relying on stochastic differential equations (SDE). From their inception, it was realized that it was also possible to perform generation using ordinary differential equations (ODE) rather than SDE. This led to the introduction of the probability flow ODE approach and denoising diffusion implicit models. Flow matching methods have recently further extended these ODE-based approaches and approximate a flow between two arbitrary probability distributions. Previous work derived bounds on the approximation error of diffusion models under the stochastic sampling regime, given assumptions on the $L^2$ loss. We present error bounds for the flow matching procedure using fully deterministic sampling, assuming an $L^2$ bound on the approximation error and a certain regularity condition on the data distributions.

7.Laplace-Approximated Neural Additive Models: Improving Interpretability with Bayesian Inference

Authors:Kouroche Bouchiat, Alexander Immer, Hugo Yèche, Gunnar Rätsch, Vincent Fortuin

Abstract: Deep neural networks (DNNs) have found successful applications in many fields, but their black-box nature hinders interpretability. This is addressed by the neural additive model (NAM), in which the network is divided into additive sub-networks, thus making apparent the interaction between input features and predictions. In this paper, we approach the additive structure from a Bayesian perspective and develop a practical Laplace approximation. This enhances interpretability in three primary ways: a) It provides credible intervals for the recovered feature interactions by estimating function-space uncertainty of the sub-networks; b) it yields a tractable estimate of the marginal likelihood, which can be used to perform an implicit selection of features through an empirical Bayes procedure; and c) it can be used to rank feature pairs as candidates for second-order interactions in fine-tuned interaction models. We show empirically that our proposed Laplace-approximated NAM (LA-NAM) improves performance and interpretability on tabular regression and classification datasets and challenging real-world medical tasks.

8.Better Batch for Deep Probabilistic Time Series Forecasting

Authors:Vincent Zhihao Zheng, Seongjin Choi, Lijun Sun

Abstract: Deep probabilistic time series forecasting has gained significant attention due to its ability to provide valuable uncertainty quantification for decision-making tasks. However, many existing models oversimplify the problem by assuming the error process is time-independent, thereby overlooking the serial correlation in the error process. This oversight can potentially diminish the accuracy of the forecasts, rendering these models less effective for decision-making purposes. To overcome this limitation, we propose an innovative training method that incorporates error autocorrelation to enhance the accuracy of probabilistic forecasting. Our method involves constructing a mini-batch as a collection of $D$ consecutive time series segments for model training and explicitly learning a covariance matrix over each mini-batch that encodes the error correlation among adjacent time steps. The resulting covariance matrix can be used to improve prediction accuracy and enhance uncertainty quantification. We evaluate our method using DeepAR on multiple public datasets, and the experimental results confirm that our framework can effectively capture the error autocorrelation and enhance probabilistic forecasting.

9.Vecchia Gaussian Process Ensembles on Internal Representations of Deep Neural Networks

Authors:Felix Jimenez, Matthias Katzfuss

Abstract: For regression tasks, standard Gaussian processes (GPs) provide natural uncertainty quantification, while deep neural networks (DNNs) excel at representation learning. We propose to synergistically combine these two approaches in a hybrid method consisting of an ensemble of GPs built on the output of hidden layers of a DNN. GP scalability is achieved via Vecchia approximations that exploit nearest-neighbor conditional independence. The resulting deep Vecchia ensemble not only imbues the DNN with uncertainty quantification but can also provide more accurate and robust predictions. We demonstrate the utility of our model on several datasets and carry out experiments to understand the inner workings of the proposed method.

10.A Policy Gradient Method for Confounded POMDPs

Authors:Mao Hong, Zhengling Qi, Yanxun Xu

Abstract: In this paper, we propose a policy gradient method for confounded partially observable Markov decision processes (POMDPs) with continuous state and observation spaces in the offline setting. We first establish a novel identification result to non-parametrically estimate any history-dependent policy gradient under POMDPs using the offline data. The identification enables us to solve a sequence of conditional moment restrictions and adopt the min-max learning procedure with general function approximation for estimating the policy gradient. We then provide a finite-sample non-asymptotic bound for estimating the gradient uniformly over a pre-specified policy class in terms of the sample size, length of horizon, concentratability coefficient and the measure of ill-posedness in solving the conditional moment restrictions. Lastly, by deploying the proposed gradient estimation in the gradient ascent algorithm, we show the global convergence of the proposed algorithm in finding the history-dependent optimal policy under some technical conditions. To the best of our knowledge, this is the first work studying the policy gradient method for POMDPs under the offline setting.

11.Error Bounds for Learning with Vector-Valued Random Features

Authors:Samuel Lanthaler, Nicholas H. Nelsen

Abstract: This paper provides a comprehensive error analysis of learning with vector-valued random features (RF). The theory is developed for RF ridge regression in a fully general infinite-dimensional input-output setting, but nonetheless applies to and improves existing finite-dimensional analyses. In contrast to comparable work in the literature, the approach proposed here relies on a direct analysis of the underlying risk functional and completely avoids the explicit RF ridge regression solution formula in terms of random matrices. This removes the need for concentration results in random matrix theory or their generalizations to random operators. The main results established in this paper include strong consistency of vector-valued RF estimators under model misspecification and minimax optimal convergence rates in the well-specified setting. The parameter complexity (number of random features) and sample complexity (number of labeled data) required to achieve such rates are comparable with Monte Carlo intuition and free from logarithmic factors.

12.Causal Component Analysis

Authors:Wendong Liang, Armin Kekić, Julius von Kügelgen, Simon Buchholz, Michel Besserve, Luigi Gresele, Bernhard Schölkopf

Abstract: Independent Component Analysis (ICA) aims to recover independent latent variables from observed mixtures thereof. Causal Representation Learning (CRL) aims instead to infer causally related (thus often statistically dependent) latent variables, together with the unknown graph encoding their causal relationships. We introduce an intermediate problem termed Causal Component Analysis (CauCA). CauCA can be viewed as a generalization of ICA, modelling the causal dependence among the latent components, and as a special case of CRL. In contrast to CRL, it presupposes knowledge of the causal graph, focusing solely on learning the unmixing function and the causal mechanisms. Any impossibility results regarding the recovery of the ground truth in CauCA also apply for CRL, while possibility results may serve as a stepping stone for extensions to CRL. We characterize CauCA identifiability from multiple datasets generated through different types of interventions on the latent causal variables. As a corollary, this interventional perspective also leads to new identifiability results for nonlinear ICA -- a special case of CauCA with an empty graph -- requiring strictly fewer datasets than previous results. We introduce a likelihood-based approach using normalizing flows to estimate both the unmixing function and the causal mechanisms, and demonstrate its effectiveness through extensive synthetic experiments in the CauCA and ICA setting.

13.FineMorphs: Affine-diffeomorphic sequences for regression

Authors:Michele Lohr, Laurent Younes

Abstract: A multivariate regression model of affine and diffeomorphic transformation sequences - FineMorphs - is presented. Leveraging concepts from shape analysis, model states are optimally "reshaped" by diffeomorphisms generated by smooth vector fields during learning. Affine transformations and vector fields are optimized within an optimal control setting, and the model can naturally reduce (or increase) dimensionality and adapt to large datasets via suboptimal vector fields. An existence proof of solution and necessary conditions for optimality for the model are derived. Experimental results on real datasets from the UCI repository are presented, with favorable results in comparison with state-of-the-art in the literature and densely-connected neural networks in TensorFlow.

14.Optimizing NOTEARS Objectives via Topological Swaps

Authors:Chang Deng, Kevin Bello, Bryon Aragam, Pradeep Ravikumar

Abstract: Recently, an intriguing class of non-convex optimization problems has emerged in the context of learning directed acyclic graphs (DAGs). These problems involve minimizing a given loss or score function, subject to a non-convex continuous constraint that penalizes the presence of cycles in a graph. In this work, we delve into the optimization challenges associated with this class of non-convex programs. To address these challenges, we propose a bi-level algorithm that leverages the non-convex constraint in a novel way. The outer level of the algorithm optimizes over topological orders by iteratively swapping pairs of nodes within the topological order of a DAG. A key innovation of our approach is the development of an effective method for generating a set of candidate swapping pairs for each iteration. At the inner level, given a topological order, we utilize off-the-shelf solvers that can handle linear constraints. The key advantage of our proposed algorithm is that it is guaranteed to find a local minimum or a KKT point under weaker conditions compared to previous work and finds solutions with lower scores. Extensive experiments demonstrate that our method outperforms state-of-the-art approaches in terms of achieving a better score. Additionally, our method can also be used as a post-processing algorithm to significantly improve the score of other algorithms. Code implementing the proposed method is available at

15.Improving Stability in Decision Tree Models

Authors:Dimitris Bertsimas, Vassilis Digalakis Jr

Abstract: Owing to their inherently interpretable structure, decision trees are commonly used in applications where interpretability is essential. Recent work has focused on improving various aspects of decision trees, including their predictive power and robustness; however, their instability, albeit well-documented, has been addressed to a lesser extent. In this paper, we take a step towards the stabilization of decision tree models through the lens of real-world health care applications due to the relevance of stability and interpretability in this space. We introduce a new distance metric for decision trees and use it to determine a tree's level of stability. We propose a novel methodology to train stable decision trees and investigate the existence of trade-offs that are inherent to decision tree models - including between stability, predictive power, and interpretability. We demonstrate the value of the proposed methodology through an extensive quantitative and qualitative analysis of six case studies from real-world health care applications, and we show that, on average, with a small 4.6% decrease in predictive power, we gain a significant 38% improvement in the model's stability.

1.Counterfactual Generative Models for Time-Varying Treatments

Authors:Shenghao Wu, Wenbin Zhou, Minshuo Chen, Shixiang Zhu

Abstract: Estimating average causal effects is a common practice to test new treatments. However, the average effect ''masks'' important individual characteristics in the counterfactual distribution, which may lead to safety, fairness, and ethical concerns. This issue is exacerbated in the temporal setting, where the treatment is sequential and time-varying, leading to an intricate influence on the counterfactual distribution. In this paper, we propose a novel conditional generative modeling approach to capture the whole counterfactual distribution, allowing efficient inference on certain statistics of the counterfactual distribution. This makes the proposed approach particularly suitable for healthcare and public policy making. Our generative modeling approach carefully tackles the distribution mismatch in the observed data and the targeted counterfactual distribution via a marginal structural model. Our method outperforms state-of-the-art baselines on both synthetic and real data.

2.Assessing the Spatial Structure of the Association between Attendance at Preschool and Childrens Developmental Vulnerabilities in Queensland Australia

Authors:wala Draidi Areed, Aiden Price, Kathryn Arnett, Helen Thompson, Reid Malseed, Kerrie Mengersen

Abstract: The research explores the influence of preschool attendance (one year before full-time school) on the development of children during their first year of school. Using data collected by the Australian Early Development Census, the findings show that areas with high proportions of preschool attendance tended to have lower proportions of children with at least one developmental vulnerability. Developmental vulnerablities include not being able to cope with the school day (tired, hungry, low energy), unable to get along with others or aggressive behaviour, trouble with reading/writing or numbers. These findings, of course, vary by region. Using Data Analysis and Machine Learning, the researchers were able to identify three distinct clusters within Queensland, each characterised by different socio-demographic variables influencing the relationship between preschool attendance and developmental vulnerability. These analyses contribute to understanding regions with high vulnerability and the potential need for tailored policies or investments

3.Differentially Private Latent Diffusion Models

Authors:Saiyue Lyu, Margarita Vinaroz, Michael F. Liu, Mijung Park

Abstract: Diffusion models (DMs) are widely used for generating high-quality image datasets. However, since they operate directly in the high-dimensional pixel space, optimization of DMs is computationally expensive, requiring long training times. This contributes to large amounts of noise being injected into the differentially private learning process, due to the composability property of differential privacy. To address this challenge, we propose training Latent Diffusion Models (LDMs) with differential privacy. LDMs use powerful pre-trained autoencoders to reduce the high-dimensional pixel space to a much lower-dimensional latent space, making training DMs more efficient and fast. Unlike [Ghalebikesabi et al., 2023] that pre-trains DMs with public data then fine-tunes them with private data, we fine-tune only the attention modules of LDMs at varying layers with privacy-sensitive data, reducing the number of trainable parameters by approximately 96% compared to fine-tuning the entire DM. We test our algorithm on several public-private data pairs, such as ImageNet as public data and CIFAR10 and CelebA as private data, and SVHN as public data and MNIST as private data. Our approach provides a promising direction for training more powerful, yet training-efficient differentially private DMs that can produce high-quality synthetic images.

4.Small Total-Cost Constraints in Contextual Bandits with Knapsacks, with Application to Fairness

Authors:Evgenii Chzhen LMO, CELESTE, Christophe Giraud LMO, CELESTE, Zhen Li LMO, CELESTE, HEC Paris, Gilles Stoltz LMO, CELESTE, HEC Paris

Abstract: We consider contextual bandit problems with knapsacks [CBwK], a problem where at each round, a scalar reward is obtained and vector-valued costs are suffered. The learner aims to maximize the cumulative rewards while ensuring that the cumulative costs are lower than some predetermined cost constraints. We assume that contexts come from a continuous set, that costs can be signed, and that the expected reward and cost functions, while unknown, may be uniformly estimated -- a typical assumption in the literature. In this setting, total cost constraints had so far to be at least of order $T^{3/4}$, where $T$ is the number of rounds, and were even typically assumed to depend linearly on $T$. We are however motivated to use CBwK to impose a fairness constraint of equalized average costs between groups: the budget associated with the corresponding cost constraints should be as close as possible to the natural deviations, of order $\sqrt{T}$. To that end, we introduce a dual strategy based on projected-gradient-descent updates, that is able to deal with total-cost constraints of the order of $\sqrt{T}$ up to poly-logarithmic terms. This strategy is more direct and simpler than existing strategies in the literature. It relies on a careful, adaptive, tuning of the step size.

5.Embeddings between Barron spaces with higher order activation functions

Authors:Tjeerd Jan Heeringa, Len Spek, Felix Schwenninger, Christoph Brune

Abstract: The approximation properties of infinitely wide shallow neural networks heavily depend on the choice of the activation function. To understand this influence, we study embeddings between Barron spaces with different activation functions. These embeddings are proven by providing push-forward maps on the measures $\mu$ used to represent functions $f$. An activation function of particular interest is the rectified power unit ($\operatorname{RePU}$) given by $\operatorname{RePU}_s(x)=\max(0,x)^s$. For many commonly used activation functions, the well-known Taylor remainder theorem can be used to construct a push-forward map, which allows us to prove the embedding of the associated Barron space into a Barron space with a $\operatorname{RePU}$ as activation function. Moreover, the Barron spaces associated with the $\operatorname{RePU}_s$ have a hierarchical structure similar to the Sobolev spaces $H^m$.

6.Learning Robust Statistics for Simulation-based Inference under Model Misspecification

Authors:Daolang Huang, Ayush Bharti, Amauri Souza, Luigi Acerbi, Samuel Kaski

Abstract: Simulation-based inference (SBI) methods such as approximate Bayesian computation (ABC), synthetic likelihood, and neural posterior estimation (NPE) rely on simulating statistics to infer parameters of intractable likelihood models. However, such methods are known to yield untrustworthy and misleading inference outcomes under model misspecification, thus hindering their widespread applicability. In this work, we propose the first general approach to handle model misspecification that works across different classes of SBI methods. Leveraging the fact that the choice of statistics determines the degree of misspecification in SBI, we introduce a regularized loss function that penalises those statistics that increase the mismatch between the data and the model. Taking NPE and ABC as use cases, we demonstrate the superior performance of our method on high-dimensional time-series models that are artificially misspecified. We also apply our method to real data from the field of radio propagation where the model is known to be misspecified. We show empirically that the method yields robust inference in misspecified scenarios, whilst still being accurate when the model is well-specified.

7.On the Identifiability of Markov Switching Models

Authors:Carles Balsells-Rodas, Yixin Wang, Yingzhen Li

Abstract: Identifiability of latent variable models has recently gained interest in terms of its applications to interpretability or out of distribution generalisation. In this work, we study identifiability of Markov Switching Models as a first step towards extending recent results to sequential latent variable models. We present identifiability conditions within first-order Markov dependency structures, and parametrise the transition distribution via non-linear Gaussians. Our experiments showcase the applicability of our approach for regime-dependent causal discovery and high-dimensional time series segmentation.

8.Non-Log-Concave and Nonsmooth Sampling via Langevin Monte Carlo Algorithms

Authors:Tim Tsz-Kit Lau, Han Liu, Thomas Pock

Abstract: We study the problem of approximate sampling from non-log-concave distributions, e.g., Gaussian mixtures, which is often challenging even in low dimensions due to their multimodality. We focus on performing this task via Markov chain Monte Carlo (MCMC) methods derived from discretizations of the overdamped Langevin diffusions, which are commonly known as Langevin Monte Carlo algorithms. Furthermore, we are also interested in two nonsmooth cases for which a large class of proximal MCMC methods have been developed: (i) a nonsmooth prior is considered with a Gaussian mixture likelihood; (ii) a Laplacian mixture distribution. Such nonsmooth and non-log-concave sampling tasks arise from a wide range of applications to Bayesian inference and imaging inverse problems such as image deconvolution. We perform numerical simulations to compare the performance of most commonly used Langevin Monte Carlo algorithms.

9.How many samples are needed to leverage smoothness?

Authors:Vivien Cabannes, Stefano Vigogna

Abstract: A core principle in statistical learning is that smoothness of target functions allows to break the curse of dimensionality. However, learning a smooth function through Taylor expansions requires enough samples close to one another to get meaningful estimate of high-order derivatives, which seems hard in machine learning problems where the ratio between number of data and input dimension is relatively small. Should we really hope to break the curse of dimensionality based on Taylor expansion estimation? What happens if Taylor expansions are replaced by Fourier or wavelet expansions? By deriving a new lower bound on the generalization error, this paper investigates the role of constants and transitory regimes which are usually not depicted beyond classical learning theory statements while that play a dominant role in practice.

10.An $\varepsilon$-Best-Arm Identification Algorithm for Fixed-Confidence and Beyond

Authors:Marc Jourdan, Rémy Degenne, Emilie Kaufmann

Abstract: We propose EB-TC$\varepsilon$, a novel sampling rule for $\varepsilon$-best arm identification in stochastic bandits. It is the first instance of Top Two algorithm analyzed for approximate best arm identification. EB-TC$\varepsilon$ is an *anytime* sampling rule that can therefore be employed without modification for fixed confidence or fixed budget identification (without prior knowledge of the budget). We provide three types of theoretical guarantees for EB-TC$\varepsilon$. First, we prove bounds on its expected sample complexity in the fixed confidence setting, notably showing its asymptotic optimality in combination with an adaptive tuning of its exploration parameter. We complement these findings with upper bounds on its probability of error at any time and for any error parameter, which further yield upper bounds on its simple regret at any time. Finally, we show through numerical simulations that EB-TC$\varepsilon$ performs favorably compared to existing algorithms, in different settings.

11.Trans-Dimensional Generative Modeling via Jump Diffusion Models

Authors:Andrew Campbell, William Harvey, Christian Weilbach, Valentin De Bortoli, Tom Rainforth, Arnaud Doucet

Abstract: We propose a new class of generative models that naturally handle data of varying dimensionality by jointly modeling the state and dimension of each datapoint. The generative process is formulated as a jump diffusion process that makes jumps between different dimensional spaces. We first define a dimension destroying forward noising process, before deriving the dimension creating time-reversed generative process along with a novel evidence lower bound training objective for learning to approximate it. Simulating our learned approximation to the time-reversed generative process then provides an effective way of sampling data of varying dimensionality by jointly generating state values and dimensions. We demonstrate our approach on molecular and video datasets of varying dimensionality, reporting better compatibility with test-time diffusion guidance imputation tasks and improved interpolation capabilities versus fixed dimensional models that generate state values and dimensions separately.

12.Non-adversarial training of Neural SDEs with signature kernel scores

Authors:Zacharia Issa, Blanka Horvath, Maud Lemercier, Cristopher Salvi

Abstract: Neural SDEs are continuous-time generative models for sequential data. State-of-the-art performance for irregular time series generation has been previously obtained by training these models adversarially as GANs. However, as typical for GAN architectures, training is notoriously unstable, often suffers from mode collapse, and requires specialised techniques such as weight clipping and gradient penalty to mitigate these issues. In this paper, we introduce a novel class of scoring rules on pathspace based on signature kernels and use them as objective for training Neural SDEs non-adversarially. By showing strict properness of such kernel scores and consistency of the corresponding estimators, we provide existence and uniqueness guarantees for the minimiser. With this formulation, evaluating the generator-discriminator pair amounts to solving a system of linear path-dependent PDEs which allows for memory-efficient adjoint-based backpropagation. Moreover, because the proposed kernel scores are well-defined for paths with values in infinite dimensional spaces of functions, our framework can be easily extended to generate spatiotemporal data. Our procedure permits conditioning on a rich variety of market conditions and significantly outperforms alternative ways of training Neural SDEs on a variety of tasks including the simulation of rough volatility models, the conditional probabilistic forecasts of real-world forex pairs where the conditioning variable is an observed past trajectory, and the mesh-free generation of limit order book dynamics.

13.Bi-fidelity Variational Auto-encoder for Uncertainty Quantification

Authors:Nuojin Cheng, Osman Asif Malik, Stephen Becker, Alireza Doostan

Abstract: Quantifying the uncertainty of quantities of interest (QoIs) from physical systems is a primary objective in model validation. However, achieving this goal entails balancing the need for computational efficiency with the requirement for numerical accuracy. To address this trade-off, we propose a novel bi-fidelity formulation of variational auto-encoders (BF-VAE) designed to estimate the uncertainty associated with a QoI from low-fidelity (LF) and high-fidelity (HF) samples of the QoI. This model allows for the approximation of the statistics of the HF QoI by leveraging information derived from its LF counterpart. Specifically, we design a bi-fidelity auto-regressive model in the latent space that is integrated within the VAE's probabilistic encoder-decoder structure. An effective algorithm is proposed to maximize the variational lower bound of the HF log-likelihood in the presence of limited HF data, resulting in the synthesis of HF realizations with a reduced computational cost. Additionally, we introduce the concept of the bi-fidelity information bottleneck (BF-IB) to provide an information-theoretic interpretation of the proposed BF-VAE model. Our numerical results demonstrate that BF-VAE leads to considerably improved accuracy, as compared to a VAE trained using only HF data when limited HF data is available.

14.Vector-Valued Variation Spaces and Width Bounds for DNNs: Insights on Weight Decay Regularization

Authors:Joseph Shenouda, Rahul Parhi, Kangwook Lee, Robert D. Nowak

Abstract: Deep neural networks (DNNs) trained to minimize a loss term plus the sum of squared weights via gradient descent corresponds to the common approach of training with weight decay. This paper provides new insights into this common learning framework. We characterize the kinds of functions learned by training with weight decay for multi-output (vector-valued) ReLU neural networks. This extends previous characterizations that were limited to single-output (scalar-valued) networks. This characterization requires the definition of a new class of neural function spaces that we call vector-valued variation (VV) spaces. We prove that neural networks (NNs) are optimal solutions to learning problems posed over VV spaces via a novel representer theorem. This new representer theorem shows that solutions to these learning problems exist as vector-valued neural networks with widths bounded in terms of the number of training data. Next, via a novel connection to the multi-task lasso problem, we derive new and tighter bounds on the widths of homogeneous layers in DNNs. The bounds are determined by the effective dimensions of the training data embeddings in/out of the layers. This result sheds new light on the architectural requirements for DNNs. Finally, the connection to the multi-task lasso problem suggests a new approach to compressing pre-trained networks.

15.Revisiting Structured Variational Autoencoders

Authors:Yixiu Zhao, Scott W. Linderman

Abstract: Structured variational autoencoders (SVAEs) combine probabilistic graphical model priors on latent variables, deep neural networks to link latent variables to observed data, and structure-exploiting algorithms for approximate posterior inference. These models are particularly appealing for sequential data, where the prior can capture temporal dependencies. However, despite their conceptual elegance, SVAEs have proven difficult to implement, and more general approaches have been favored in practice. Here, we revisit SVAEs using modern machine learning tools and demonstrate their advantages over more general alternatives in terms of both accuracy and efficiency. First, we develop a modern implementation for hardware acceleration, parallelization, and automatic differentiation of the message passing algorithms at the core of the SVAE. Second, we show that by exploiting structure in the prior, the SVAE learns more accurate models and posterior distributions, which translate into improved performance on prediction tasks. Third, we show how the SVAE can naturally handle missing data, and we leverage this ability to develop a novel, self-supervised training approach. Altogether, these results show that the time is ripe to revisit structured variational autoencoders.

1.Masked Bayesian Neural Networks : Theoretical Guarantee and its Posterior Inference

Authors:Insung Kong, Dongyoon Yang, Jongjin Lee, Ilsang Ohn, Gyuseung Baek, Yongdai Kim

Abstract: Bayesian approaches for learning deep neural networks (BNN) have been received much attention and successfully applied to various applications. Particularly, BNNs have the merit of having better generalization ability as well as better uncertainty quantification. For the success of BNN, search an appropriate architecture of the neural networks is an important task, and various algorithms to find good sparse neural networks have been proposed. In this paper, we propose a new node-sparse BNN model which has good theoretical properties and is computationally feasible. We prove that the posterior concentration rate to the true model is near minimax optimal and adaptive to the smoothness of the true model. In particular the adaptiveness is the first of its kind for node-sparse BNNs. In addition, we develop a novel MCMC algorithm which makes the Bayesian inference of the node-sparse BNN model feasible in practice.

2.CoinEM: Tuning-Free Particle-Based Variational Inference for Latent Variable Models

Authors:Louis Sharrock, Daniel Dodd, Christopher Nemeth

Abstract: We introduce two new particle-based algorithms for learning latent variable models via marginal maximum likelihood estimation, including one which is entirely tuning-free. Our methods are based on the perspective of marginal maximum likelihood estimation as an optimization problem: namely, as the minimization of a free energy functional. One way to solve this problem is to consider the discretization of a gradient flow associated with the free energy. We study one such approach, which resembles an extension of the popular Stein variational gradient descent algorithm. In particular, we establish a descent lemma for this algorithm, which guarantees that the free energy decreases at each iteration. This method, and any other obtained as the discretization of the gradient flow, will necessarily depend on a learning rate which must be carefully tuned by the practitioner in order to ensure convergence at a suitable rate. With this in mind, we also propose another algorithm for optimizing the free energy which is entirely learning rate free, based on coin betting techniques from convex optimization. We validate the performance of our algorithms across a broad range of numerical experiments, including several high-dimensional settings. Our results are competitive with existing particle-based methods, without the need for any hyperparameter tuning.

3.Learning Rate Free Bayesian Inference in Constrained Domains

Authors:Louis Sharrock, Lester Mackey, Christopher Nemeth

Abstract: We introduce a suite of new particle-based algorithms for sampling on constrained domains which are entirely learning rate free. Our approach leverages coin betting ideas from convex optimisation, and the viewpoint of constrained sampling as a mirrored optimisation problem on the space of probability measures. Based on this viewpoint, we also introduce a unifying framework for several existing constrained sampling algorithms, including mirrored Langevin dynamics and mirrored Stein variational gradient descent. We demonstrate the performance of our algorithms on a range of numerical examples, including sampling from targets on the simplex, sampling with fairness constraints, and constrained sampling problems in post-selection inference. Our results indicate that our algorithms achieve competitive performance with existing constrained sampling methods, without the need to tune any hyperparameters.

4.Deep Learning for Survival Analysis: A Review

Authors:Simon Wiegrebe, Philipp Kopper, Raphael Sonabend, Andreas Bender

Abstract: The influx of deep learning (DL) techniques into the field of survival analysis in recent years, coupled with the increasing availability of high-dimensional omics data and unstructured data like images or text, has led to substantial methodological progress; for instance, learning from such high-dimensional or unstructured data. Numerous modern DL-based survival methods have been developed since the mid-2010s; however, they often address only a small subset of scenarios in the time-to-event data setting - e.g., single-risk right-censored survival tasks - and neglect to incorporate more complex (and common) settings. Partially, this is due to a lack of exchange between experts in the respective fields. In this work, we provide a comprehensive systematic review of DL-based methods for time-to-event analysis, characterizing them according to both survival- and DL-related attributes. In doing so, we hope to provide a helpful overview to practitioners who are interested in DL techniques applicable to their specific use case as well as to enable researchers from both fields to identify directions for future investigation. We provide a detailed characterization of the methods included in this review as an open-source, interactive table: As this research area is advancing rapidly, we encourage the research community to contribute to keeping the information up to date.

5.Hierarchical clustering with dot products recovers hidden tree structure

Authors:Annie Gray, Alexander Modell, Patrick Rubin-Delanchy, Nick Whiteley

Abstract: In this paper we offer a new perspective on the well established agglomerative clustering algorithm, focusing on recovery of hierarchical structure. We recommend a simple variant of the standard algorithm, in which clusters are merged by maximum average dot product and not, for example, by minimum distance or within-cluster variance. We demonstrate that the tree output by this algorithm provides a bona fide estimate of generative hierarchical structure in data, under a generic probabilistic graphical model. The key technical innovations are to understand how hierarchical information in this model translates into tree geometry which can be recovered from data, and to characterise the benefits of simultaneously growing sample size and data dimension. We demonstrate superior tree recovery performance with real data over existing approaches such as UPGMA, Ward's method, and HDBSCAN.

6.A Rigorous Link between Deep Ensembles and (Variational) Bayesian Methods

Authors:Veit David Wild, Sahra Ghalebikesabi, Dino Sejdinovic, Jeremias Knoblauch

Abstract: We establish the first mathematically rigorous link between Bayesian, variational Bayesian, and ensemble methods. A key step towards this it to reformulate the non-convex optimisation problem typically encountered in deep learning as a convex optimisation in the space of probability measures. On a technical level, our contribution amounts to studying generalised variational inference through the lense of Wasserstein gradient flows. The result is a unified theory of various seemingly disconnected approaches that are commonly used for uncertainty quantification in deep learning -- including deep ensembles and (variational) Bayesian methods. This offers a fresh perspective on the reasons behind the success of deep ensembles over procedures based on parameterised variational inference, and allows the derivation of new ensembling schemes with convergence guarantees. We showcase this by proposing a family of interacting deep ensembles with direct parallels to the interactions of particle systems in thermodynamics, and use our theory to prove the convergence of these algorithms to a well-defined global minimiser on the space of probability measures.

7.Explaining the Uncertain: Stochastic Shapley Values for Gaussian Process Models

Authors:Siu Lun Chau, Krikamol Muandet, Dino Sejdinovic

Abstract: We present a novel approach for explaining Gaussian processes (GPs) that can utilize the full analytical covariance structure present in GPs. Our method is based on the popular solution concept of Shapley values extended to stochastic cooperative games, resulting in explanations that are random variables. The GP explanations generated using our approach satisfy similar favorable axioms to standard Shapley values and possess a tractable covariance function across features and data observations. This covariance allows for quantifying explanation uncertainties and studying the statistical dependencies between explanations. We further extend our framework to the problem of predictive explanation, and propose a Shapley prior over the explanation function to predict Shapley values for new data based on previously computed ones. Our extensive illustrations demonstrate the effectiveness of the proposed approach.

8.Generalized Bayesian Inference for Scientific Simulators via Amortized Cost Estimation

Authors:Richard Gao, Michael Deistler, Jakob H. Macke

Abstract: Simulation-based inference (SBI) enables amortized Bayesian inference for simulators with implicit likelihoods. But when we are primarily interested in the quality of predictive simulations, or when the model cannot exactly reproduce the observed data (i.e., is misspecified), targeting the Bayesian posterior may be overly restrictive. Generalized Bayesian Inference (GBI) aims to robustify inference for (misspecified) simulator models, replacing the likelihood-function with a cost function that evaluates the goodness of parameters relative to data. However, GBI methods generally require running multiple simulations to estimate the cost function at each parameter value during inference, making the approach computationally infeasible for even moderately complex simulators. Here, we propose amortized cost estimation (ACE) for GBI to address this challenge: We train a neural network to approximate the cost function, which we define as the expected distance between simulations produced by a parameter and observed data. The trained network can then be used with MCMC to infer GBI posteriors for any observation without running additional simulations. We show that, on several benchmark tasks, ACE accurately predicts cost and provides predictive simulations that are closer to synthetic observations than other SBI methods, especially for misspecified simulators. Finally, we apply ACE to infer parameters of the Hodgkin-Huxley model given real intracellular recordings from the Allen Cell Types Database. ACE identifies better data-matching parameters while being an order of magnitude more simulation-efficient than a standard SBI method. In summary, ACE combines the strengths of SBI methods and GBI to perform robust and simulation-amortized inference for scientific simulators.

1.Covariate balancing using the integral probability metric for causal inference

Authors:Insung Kong, Yuha Park, Joonhyuk Jung, Kwonsang Lee, Yongdai Kim

Abstract: Weighting methods in causal inference have been widely used to achieve a desirable level of covariate balancing. However, the existing weighting methods have desirable theoretical properties only when a certain model, either the propensity score or outcome regression model, is correctly specified. In addition, the corresponding estimators do not behave well for finite samples due to large variance even when the model is correctly specified. In this paper, we consider to use the integral probability metric (IPM), which is a metric between two probability measures, for covariate balancing. Optimal weights are determined so that weighted empirical distributions for the treated and control groups have the smallest IPM value for a given set of discriminators. We prove that the corresponding estimator can be consistent without correctly specifying any model (neither the propensity score nor the outcome regression model). In addition, we empirically show that our proposed method outperforms existing weighting methods with large margins for finite samples.

2.Subsampling Error in Stochastic Gradient Langevin Diffusions

Authors:Kexin Jin, Chenguang Liu, Jonas Latz

Abstract: The Stochastic Gradient Langevin Dynamics (SGLD) are popularly used to approximate Bayesian posterior distributions in statistical learning procedures with large-scale data. As opposed to many usual Markov chain Monte Carlo (MCMC) algorithms, SGLD is not stationary with respect to the posterior distribution; two sources of error appear: The first error is introduced by an Euler--Maruyama discretisation of a Langevin diffusion process, the second error comes from the data subsampling that enables its use in large-scale data settings. In this work, we consider an idealised version of SGLD to analyse the method's pure subsampling error that we then see as a best-case error for diffusion-based subsampling MCMC methods. Indeed, we introduce and study the Stochastic Gradient Langevin Diffusion (SGLDiff), a continuous-time Markov process that follows the Langevin diffusion corresponding to a data subset and switches this data subset after exponential waiting times. There, we show that the Wasserstein distance between the posterior and the limiting distribution of SGLDiff is bounded above by a fractional power of the mean waiting time. Importantly, this fractional power does not depend on the dimension of the state space. We bring our results into context with other analyses of SGLD.

3.Mind the spikes: Benign overfitting of kernels and neural networks in fixed dimension

Authors:Moritz Haas, David Holzmüller, Ulrike von Luxburg, Ingo Steinwart

Abstract: The success of over-parameterized neural networks trained to near-zero training error has caused great interest in the phenomenon of benign overfitting, where estimators are statistically consistent even though they interpolate noisy training data. While benign overfitting in fixed dimension has been established for some learning methods, current literature suggests that for regression with typical kernel methods and wide neural networks, benign overfitting requires a high-dimensional setting where the dimension grows with the sample size. In this paper, we show that the smoothness of the estimators, and not the dimension, is the key: benign overfitting is possible if and only if the estimator's derivatives are large enough. We generalize existing inconsistency results to non-interpolating models and more kernels to show that benign overfitting with moderate derivatives is impossible in fixed dimension. Conversely, we show that benign overfitting is possible for regression with a sequence of spiky-smooth kernels with large derivatives. Using neural tangent kernels, we translate our results to wide neural networks. We prove that while infinite-width networks do not overfit benignly with the ReLU activation, this can be fixed by adding small high-frequency fluctuations to the activation function. Our experiments verify that such neural networks, while overfitting, can indeed generalize well even on low-dimensional data sets.

1.Bayesian Numerical Integration with Neural Networks

Authors:Katharina Ott, Michael Tiemann, Philipp Hennig, François-Xavier Briol

Abstract: Bayesian probabilistic numerical methods for numerical integration offer significant advantages over their non-Bayesian counterparts: they can encode prior information about the integrand, and can quantify uncertainty over estimates of an integral. However, the most popular algorithm in this class, Bayesian quadrature, is based on Gaussian process models and is therefore associated with a high computational cost. To improve scalability, we propose an alternative approach based on Bayesian neural networks which we call Bayesian Stein networks. The key ingredients are a neural network architecture based on Stein operators, and an approximation of the Bayesian posterior based on the Laplace approximation. We show that this leads to orders of magnitude speed-ups on the popular Genz functions benchmark, and on challenging problems arising in the Bayesian analysis of dynamical systems, and the prediction of energy production for a large-scale wind farm.

2.MAGDiff: Covariate Data Set Shift Detection via Activation Graphs of Deep Neural Networks

Authors:Felix Hensel, Charles Arnal, Mathieu Carrière, Théo Lacombe, Hiroaki Kurihara, Yuichi Ike, Frédéric Chazal

Abstract: Despite their successful application to a variety of tasks, neural networks remain limited, like other machine learning methods, by their sensitivity to shifts in the data: their performance can be severely impacted by differences in distribution between the data on which they were trained and that on which they are deployed. In this article, we propose a new family of representations, called MAGDiff, that we extract from any given neural network classifier and that allows for efficient covariate data shift detection without the need to train a new model dedicated to this task. These representations are computed by comparing the activation graphs of the neural network for samples belonging to the training distribution and to the target distribution, and yield powerful data- and task-adapted statistics for the two-sample tests commonly used for data set shift detection. We demonstrate this empirically by measuring the statistical powers of two-sample Kolmogorov-Smirnov (KS) tests on several different data sets and shift types, and showing that our novel representations induce significant improvements over a state-of-the-art baseline relying on the network output.

1.The Deep Promotion Time Cure Model

Authors:Victor Medina-Olivares, Stefan Lessmann, Nadja Klein

Abstract: We propose a novel method for predicting time-to-event in the presence of cure fractions based on flexible survivals models integrated into a deep neural network framework. Our approach allows for non-linear relationships and high-dimensional interactions between covariates and survival and is suitable for large-scale applications. Furthermore, we allow the method to incorporate an identified predictor formed of an additive decomposition of interpretable linear and non-linear effects and add an orthogonalization layer to capture potential higher dimensional interactions. We demonstrate the usefulness and computational efficiency of our method via simulations and apply it to a large portfolio of US mortgage loans. Here, we find not only a better predictive performance of our framework but also a more realistic picture of covariate effects.

2.Moment Matching Denoising Gibbs Sampling

Authors:Mingtian Zhang, Alex Hawkins-Hooker, Brooks Paige, David Barber

Abstract: Energy-Based Models (EBMs) offer a versatile framework for modeling complex data distributions. However, training and sampling from EBMs continue to pose significant challenges. The widely-used Denoising Score Matching (DSM) method for scalable EBM training suffers from inconsistency issues, causing the energy model to learn a `noisy' data distribution. In this work, we propose an efficient sampling framework: (pseudo)-Gibbs sampling with moment matching, which enables effective sampling from the underlying clean model when given a `noisy' model that has been well-trained via DSM. We explore the benefits of our approach compared to related methods and demonstrate how to scale the method to high-dimensional datasets.

3.Transfer operators on graphs: Spectral clustering and beyond

Authors:Stefan Klus, Maia Trower

Abstract: Graphs and networks play an important role in modeling and analyzing complex interconnected systems such as transportation networks, integrated circuits, power grids, citation graphs, and biological and artificial neural networks. Graph clustering algorithms can be used to detect groups of strongly connected vertices and to derive coarse-grained models. We define transfer operators such as the Koopman operator and the Perron-Frobenius operator on graphs, study their spectral properties, introduce Galerkin projections of these operators, and illustrate how reduced representations can be estimated from data. In particular, we show that spectral clustering of undirected graphs can be interpreted in terms of eigenfunctions of the Koopman operator and propose novel clustering algorithms for directed graphs based on generalized transfer operators. We demonstrate the efficacy of the resulting algorithms on several benchmark problems and provide different interpretations of clusters.

4.Improving Multimodal Joint Variational Autoencoders through Normalizing Flows and Correlation Analysis

Authors:Agathe Senellart, Clément Chadebec, Stéphanie Allassonnière

Abstract: We propose a new multimodal variational autoencoder that enables to generate from the joint distribution and conditionally to any number of complex modalities. The unimodal posteriors are conditioned on the Deep Canonical Correlation Analysis embeddings which preserve the shared information across modalities leading to more coherent cross-modal generations. Furthermore, we use Normalizing Flows to enrich the unimodal posteriors and achieve more diverse data generation. Finally, we propose to use a Product of Experts for inferring one modality from several others which makes the model scalable to any number of modalities. We demonstrate that our method improves likelihood estimates, diversity of the generations and in particular coherence metrics in the conditional generations on several datasets.

5.Q-malizing flow and infinitesimal density ratio estimation

Authors:Chen Xu, Xiuyuan Cheng, Yao Xie

Abstract: Continuous normalizing flows are widely used in generative tasks, where a flow network transports from a data distribution $P$ to a normal distribution. A flow model that can transport from $P$ to an arbitrary $Q$, where both $P$ and $Q$ are accessible via finite samples, would be of various application interests, particularly in the recently developed telescoping density ratio estimation (DRE) which calls for the construction of intermediate densities to bridge between $P$ and $Q$. In this work, we propose such a ``Q-malizing flow'' by a neural-ODE model which is trained to transport invertibly from $P$ to $Q$ (and vice versa) from empirical samples and is regularized by minimizing the transport cost. The trained flow model allows us to perform infinitesimal DRE along the time-parametrized $\log$-density by training an additional continuous-time flow network using classification loss, which estimates the time-partial derivative of the $\log$-density. Integrating the time-score network along time provides a telescopic DRE between $P$ and $Q$ that is more stable than a one-step DRE. The effectiveness of the proposed model is empirically demonstrated on mutual information estimation from high-dimensional data and energy-based generative models of image data.

1.Functional sufficient dimension reduction through information maximization with application to classification

Authors:Xinyu Li, Jianjun Xu, Haoyang Cheng

Abstract: Considering the case where the response variable is a categorical variable and the predictor is a random function, two novel functional sufficient dimensional reduction (FSDR) methods are proposed based on mutual information and square loss mutual information. Compared to the classical FSDR methods, such as functional sliced inverse regression and functional sliced average variance estimation, the proposed methods are appealing because they are capable of estimating multiple effective dimension reduction directions in the case of a relatively small number of categories, especially for the binary response. Moreover, the proposed methods do not require the restrictive linear conditional mean assumption and the constant covariance assumption. They avoid the inverse problem of the covariance operator which is often encountered in the functional sufficient dimension reduction. The functional principal component analysis with truncation be used as a regularization mechanism. Under some mild conditions, the statistical consistency of the proposed methods is established. It is demonstrated that the two methods are competitive compared with some existing FSDR methods by simulations and real data analyses.

2.Small noise analysis for Tikhonov and RKHS regularizations

Authors:Quanjun Lang, Fei Lu

Abstract: Regularization plays a pivotal role in ill-posed machine learning and inverse problems. However, the fundamental comparative analysis of various regularization norms remains open. We establish a small noise analysis framework to assess the effects of norms in Tikhonov and RKHS regularizations, in the context of ill-posed linear inverse problems with Gaussian noise. This framework studies the convergence rates of regularized estimators in the small noise limit and reveals the potential instability of the conventional L2-regularizer. We solve such instability by proposing an innovative class of adaptive fractional RKHS regularizers, which covers the L2 Tikhonov and RKHS regularizations by adjusting the fractional smoothness parameter. A surprising insight is that over-smoothing via these fractional RKHSs consistently yields optimal convergence rates, but the optimal hyper-parameter may decay too fast to be selected in practice.

3.Statistical Foundations of Prior-Data Fitted Networks

Authors:Thomas Nagler

Abstract: Prior-data fitted networks (PFNs) were recently proposed as a new paradigm for machine learning. Instead of training the network to an observed training set, a fixed model is pre-trained offline on small, simulated training sets from a variety of tasks. The pre-trained model is then used to infer class probabilities in-context on fresh training sets with arbitrary size and distribution. Empirically, PFNs achieve state-of-the-art performance on tasks with similar size to the ones used in pre-training. Surprisingly, their accuracy further improves when passed larger data sets during inference. This article establishes a theoretical foundation for PFNs and illuminates the statistical mechanisms governing their behavior. While PFNs are motivated by Bayesian ideas, a purely frequentistic interpretation of PFNs as pre-tuned, but untrained predictors explains their behavior. A predictor's variance vanishes if its sensitivity to individual training samples does and the bias vanishes only if it is appropriately localized around the test feature. The transformer architecture used in current PFN implementations ensures only the former. These findings shall prove useful for designing architectures with favorable empirical behavior.

4.Attacks on Online Learners: a Teacher-Student Analysis

Authors:Riccardo Giuseppe Margiotta, Sebastian Goldt, Guido Sanguinetti

Abstract: Machine learning models are famously vulnerable to adversarial attacks: small ad-hoc perturbations of the data that can catastrophically alter the model predictions. While a large literature has studied the case of test-time attacks on pre-trained models, the important case of attacks in an online learning setting has received little attention so far. In this work, we use a control-theoretical perspective to study the scenario where an attacker may perturb data labels to manipulate the learning dynamics of an online learner. We perform a theoretical analysis of the problem in a teacher-student setup, considering different attack strategies, and obtaining analytical results for the steady state of simple linear learners. These results enable us to prove that a discontinuous transition in the learner's accuracy occurs when the attack strength exceeds a critical threshold. We then study empirically attacks on learners with complex architectures using real data, confirming the insights of our theoretical analysis. Our findings show that greedy attacks can be extremely efficient, especially when data stream in small batches.

1.Utility Theory of Synthetic Data Generation

Authors:Shirong Xu, Will Wei Sun, Guang Cheng

Abstract: Evaluating the utility of synthetic data is critical for measuring the effectiveness and efficiency of synthetic algorithms. Existing results focus on empirical evaluations of the utility of synthetic data, whereas the theoretical understanding of how utility is affected by synthetic data algorithms remains largely unexplored. This paper establishes utility theory from a statistical perspective, aiming to quantitatively assess the utility of synthetic algorithms based on a general metric. The metric is defined as the absolute difference in generalization between models trained on synthetic and original datasets. We establish analytical bounds for this utility metric to investigate critical conditions for the metric to converge. An intriguing result is that the synthetic feature distribution is not necessarily identical to the original one for the convergence of the utility metric as long as the model specification in downstream learning tasks is correct. Another important utility metric is model comparison based on synthetic data. Specifically, we establish sufficient conditions for synthetic data algorithms so that the ranking of generalization performances of models trained on the synthetic data is consistent with that from the original data. Finally, we conduct extensive experiments using non-parametric models and deep neural networks to validate our theoretical findings.

2.Optimal Weighted Random Forests

Authors:Xinyu Chen, Dalei Yu, Xinyu Zhang

Abstract: The random forest (RF) algorithm has become a very popular prediction method for its great flexibility and promising accuracy. In RF, it is conventional to put equal weights on all the base learners (trees) to aggregate their predictions. However, the predictive performances of different trees within the forest can be very different due to the randomization of the embedded bootstrap sampling and feature selection. In this paper, we focus on RF for regression and propose two optimal weighting algorithms, namely the 1 Step Optimal Weighted RF (1step-WRF$_\mathrm{opt}$) and 2 Steps Optimal Weighted RF (2steps-WRF$_\mathrm{opt}$), that combine the base learners through the weights determined by weight choice criteria. Under some regularity conditions, we show that these algorithms are asymptotically optimal in the sense that the resulting squared loss and risk are asymptotically identical to those of the infeasible but best possible model averaging estimator. Numerical studies conducted on real-world data sets indicate that these algorithms outperform the equal-weight forest and two other weighted RFs proposed in existing literature in most cases.

3.Automatic Hyperparameter Tuning in Sparse Matrix Factorization

Authors:Ryota Kawasumi, Koujin Takeda

Abstract: We study the problem of hyperparameter tuning in sparse matrix factorization under Bayesian framework. In the prior work, an analytical solution of sparse matrix factorization with Laplace prior was obtained by variational Bayes method under several approximations. Based on this solution, we propose a novel numerical method of hyperparameter tuning by evaluating the zero point of normalization factor in sparse matrix prior. We also verify that our method shows excellent performance for ground-truth sparse matrix reconstruction by comparing it with the widely-used algorithm of sparse principal component analysis.

4.A Global-Local Approximation Framework for Large-Scale Gaussian Process Modeling

Authors:Akhil Vakayil, Roshan Joseph

Abstract: In this work, we propose a novel framework for large-scale Gaussian process (GP) modeling. Contrary to the global, and local approximations proposed in the literature to address the computational bottleneck with exact GP modeling, we employ a combined global-local approach in building the approximation. Our framework uses a subset-of-data approach where the subset is a union of a set of global points designed to capture the global trend in the data, and a set of local points specific to a given testing location to capture the local trend around the testing location. The correlation function is also modeled as a combination of a global, and a local kernel. The performance of our framework, which we refer to as TwinGP, is on par or better than the state-of-the-art GP modeling methods at a fraction of their computational cost.

5.Separability and Scatteredness (S&S) Ratio-Based Efficient SVM Regularization Parameter, Kernel, and Kernel Parameter Selection

Authors:Mahdi Shamsi, Soosan Beheshti

Abstract: Support Vector Machine (SVM) is a robust machine learning algorithm with broad applications in classification, regression, and outlier detection. SVM requires tuning the regularization parameter (RP) which controls the model capacity and the generalization performance. Conventionally, the optimum RP is found by comparison of a range of values through the Cross-Validation (CV) procedure. In addition, for non-linearly separable data, the SVM uses kernels where a set of kernels, each with a set of parameters, denoted as a grid of kernels, are considered. The optimal choice of RP and the grid of kernels is through the grid-search of CV. By stochastically analyzing the behavior of the regularization parameter, this work shows that the SVM performance can be modeled as a function of separability and scatteredness (S&S) of the data. Separability is a measure of the distance between classes, and scatteredness is the ratio of the spread of data points. In particular, for the hinge loss cost function, an S&S ratio-based table provides the optimum RP. The S&S ratio is a powerful value that can automatically detect linear or non-linear separability before using the SVM algorithm. The provided S&S ratio-based table can also provide the optimum kernel and its parameters before using the SVM algorithm. Consequently, the computational complexity of the CV grid-search is reduced to only one time use of the SVM. The simulation results on the real dataset confirm the superiority and efficiency of the proposed approach in the sense of computational complexity over the grid-search CV method.

6.On Consistency of Signatures Using Lasso

Authors:Xin Guo, Ruixun Zhang, Chaoyi Zhao

Abstract: Signature transforms are iterated path integrals of continuous and discrete-time time series data, and their universal nonlinearity linearizes the problem of feature selection. This paper revisits the consistency issue of Lasso regression for the signature transform, both theoretically and numerically. Our study shows that, for processes and time series that are closer to Brownian motion or random walk with weaker inter-dimensional correlations, the Lasso regression is more consistent for their signatures defined by It\^o integrals; for mean reverting processes and time series, their signatures defined by Stratonovich integrals have more consistency in the Lasso regression. Our findings highlight the importance of choosing appropriate definitions of signatures and stochastic models in statistical inference and machine learning.

1.Lp- and Risk Consistency of Localized SVMs

Authors:Hannes Köhler

Abstract: Kernel-based regularized risk minimizers, also called support vector machines (SVMs), are known to possess many desirable properties but suffer from their super-linear computational requirements when dealing with large data sets. This problem can be tackled by using localized SVMs instead, which also offer the additional advantage of being able to apply different hyperparameters to different regions of the input space. In this paper, localized SVMs are analyzed with regards to their consistency. It is proven that they inherit $L_p$- as well as risk consistency from global SVMs under very weak conditions and even if the regions underlying the localized SVMs are allowed to change as the size of the training data set increases.

2.A Comparative Study of Methods for Estimating Conditional Shapley Values and When to Use Them

Authors:Lars Henry Berge Olsen, Ingrid Kristine Glad, Martin Jullum, Kjersti Aas

Abstract: Shapley values originated in cooperative game theory but are extensively used today as a model-agnostic explanation framework to explain predictions made by complex machine learning models in the industry and academia. There are several algorithmic approaches for computing different versions of Shapley value explanations. Here, we focus on conditional Shapley values for predictive models fitted to tabular data. Estimating precise conditional Shapley values is difficult as they require the estimation of non-trivial conditional expectations. In this article, we develop new methods, extend earlier proposed approaches, and systematize the new refined and existing methods into different method classes for comparison and evaluation. The method classes use either Monte Carlo integration or regression to model the conditional expectations. We conduct extensive simulation studies to evaluate how precisely the different method classes estimate the conditional expectations, and thereby the conditional Shapley values, for different setups. We also apply the methods to several real-world data experiments and provide recommendations for when to use the different method classes and approaches. Roughly speaking, we recommend using parametric methods when we can specify the data distribution almost correctly, as they generally produce the most accurate Shapley value explanations. When the distribution is unknown, both generative methods and regression models with a similar form as the underlying predictive model are good and stable options. Regression-based methods are often slow to train but produce the Shapley value explanations quickly once trained. The vice versa is true for Monte Carlo-based methods, making the different methods appropriate in different practical situations.

3.Toward Falsifying Causal Graphs Using a Permutation-Based Test

Authors:Elias Eulig, Atalanti A. Mastakouri, Patrick Blöbaum, Michaela Hardt, Dominik Janzing

Abstract: Understanding the causal relationships among the variables of a system is paramount to explain and control its behaviour. Inferring the causal graph from observational data without interventions, however, requires a lot of strong assumptions that are not always realistic. Even for domain experts it can be challenging to express the causal graph. Therefore, metrics that quantitatively assess the goodness of a causal graph provide helpful checks before using it in downstream tasks. Existing metrics provide an absolute number of inconsistencies between the graph and the observed data, and without a baseline, practitioners are left to answer the hard question of how many such inconsistencies are acceptable or expected. Here, we propose a novel consistency metric by constructing a surrogate baseline through node permutations. By comparing the number of inconsistencies with those on the surrogate baseline, we derive an interpretable metric that captures whether the DAG fits significantly better than random. Evaluating on both simulated and real data sets from various domains, including biology and cloud monitoring, we demonstrate that the true DAG is not falsified by our metric, whereas the wrong graphs given by a hypothetical user are likely to be falsified.

4.Expressiveness Remarks for Denoising Diffusion Models and Samplers

Authors:Francisco Vargas, Teodora Reu, Anna Kerekes

Abstract: Denoising diffusion models are a class of generative models which have recently achieved state-of-the-art results across many domains. Gradual noise is added to the data using a diffusion process, which transforms the data distribution into a Gaussian. Samples from the generative model are then obtained by simulating an approximation of the time reversal of this diffusion initialized by Gaussian samples. Recent research has explored adapting diffusion models for sampling and inference tasks. In this paper, we leverage known connections to stochastic control akin to the F\"ollmer drift to extend established neural network approximation results for the F\"ollmer drift to denoising diffusion models and samplers.

5.Balancing Risk and Reward: An Automated Phased Release Strategy

Authors:Yufan Li, Jialiang Mao, Iavor Bojinov

Abstract: Phased releases are a common strategy in the technology industry for gradually releasing new products or updates through a sequence of A/B tests in which the number of treated units gradually grows until full deployment or deprecation. Performing phased releases in a principled way requires selecting the proportion of units assigned to the new release in a way that balances the risk of an adverse effect with the need to iterate and learn from the experiment rapidly. In this paper, we formalize this problem and propose an algorithm that automatically determines the release percentage at each stage in the schedule, balancing the need to control risk while maximizing ramp-up speed. Our framework models the challenge as a constrained batched bandit problem that ensures that our pre-specified experimental budget is not depleted with high probability. Our proposed algorithm leverages an adaptive Bayesian approach in which the maximal number of units assigned to the treatment is determined by the posterior distribution, ensuring that the probability of depleting the remaining budget is low. Notably, our approach analytically solves the ramp sizes by inverting probability bounds, eliminating the need for challenging rare-event Monte Carlo simulation. It only requires computing means and variances of outcome subsets, making it highly efficient and parallelizable.

1.Convergence Analysis of Mean Shift

Authors:Ryoya Yamasaki, Toshiyuki Tanaka

Abstract: The mean shift (MS) algorithm seeks a mode of the kernel density estimate (KDE). This study presents a convergence guarantee of the mode estimate sequence generated by the MS algorithm and an evaluation of the convergence rate, under fairly mild conditions, with the help of the argument concerning the {\L}ojasiewicz inequality. Our findings, which extend existing ones covering analytic kernels and the Epanechnikov kernel, are significant in that they cover the biweight kernel that is optimal among non-negative kernels in terms of the asymptotic statistical efficiency for the KDE-based mode estimation.

2.Label Smoothing is Robustification against Model Misspecification

Authors:Ryoya Yamasaki, Toshiyuki Tanaka

Abstract: Label smoothing (LS) adopts smoothed targets in classification tasks. For example, in binary classification, instead of the one-hot target $(1,0)^\top$ used in conventional logistic regression (LR), LR with LS (LSLR) uses the smoothed target $(1-\frac{\alpha}{2},\frac{\alpha}{2})^\top$ with a smoothing level $\alpha\in(0,1)$, which causes squeezing of values of the logit. Apart from the common regularization-based interpretation of LS that leads to an inconsistent probability estimator, we regard LSLR as modifying the loss function and consistent estimator for probability estimation. In order to study the significance of each of these two modifications by LSLR, we introduce a modified LSLR (MLSLR) that uses the same loss function as LSLR and the same consistent estimator as LR, while not squeezing the logits. For the loss function modification, we theoretically show that MLSLR with a larger smoothing level has lower efficiency with correctly-specified models, while it exhibits higher robustness against model misspecification than LR. Also, for the modification of the probability estimator, an experimental comparison between LSLR and MLSLR showed that this modification and squeezing of the logits in LSLR have negative effects on the probability estimation and classification performance. The understanding of the properties of LS provided by these comparisons allows us to propose MLSLR as an improvement over LSLR.

3.Double-Weighting for Covariate Shift Adaptation

Authors:José I. Segovia-Martín, Santiago Mazuelas, Anqi Liu

Abstract: Supervised learning is often affected by a covariate shift in which the marginal distributions of instances (covariates $x$) of training and testing samples $\mathrm{p}_\text{tr}(x)$ and $\mathrm{p}_\text{te}(x)$ are different but the label conditionals coincide. Existing approaches address such covariate shift by either using the ratio $\mathrm{p}_\text{te}(x)/\mathrm{p}_\text{tr}(x)$ to weight training samples (reweighting methods) or using the ratio $\mathrm{p}_\text{tr}(x)/\mathrm{p}_\text{te}(x)$ to weight testing samples (robust methods). However, the performance of such approaches can be poor under support mismatch or when the above ratios take large values. We propose a minimax risk classification (MRC) approach for covariate shift adaptation that avoids such limitations by weighting both training and testing samples. In addition, we develop effective techniques that obtain both sets of weights and generalize the conventional kernel mean matching method. We provide novel generalization bounds for our method that show a significant increase in the effective sample size compared with reweighted methods. The proposed method also achieves enhanced classification performance in both synthetic and empirical experiments.

4.Topological Interpretability for Deep-Learning

Authors:Adam Spannaus, Heidi A. Hanson, Lynne Penberthy, Georgia Tourassi

Abstract: With the increasing adoption of AI-based systems across everyday life, the need to understand their decision-making mechanisms is correspondingly accelerating. The level at which we can trust the statistical inferences made from AI-based decision systems is an increasing concern, especially in high-risk systems such as criminal justice or medical diagnosis, where incorrect inferences may have tragic consequences. Despite their successes in providing solutions to problems involving real-world data, deep learning (DL) models cannot quantify the certainty of their predictions. And are frequently quite confident, even when their solutions are incorrect. This work presents a method to infer prominent features in two DL classification models trained on clinical and non-clinical text by employing techniques from topological and geometric data analysis. We create a graph of a model's prediction space and cluster the inputs into the graph's vertices by the similarity of features and prediction statistics. We then extract subgraphs demonstrating high-predictive accuracy for a given label. These subgraphs contain a wealth of information about features that the DL model has recognized as relevant to its decisions. We infer these features for a given label using a distance metric between probability measures, and demonstrate the stability of our method compared to the LIME interpretability method. This work demonstrates that we may gain insights into the decision mechanism of a DL model, which allows us to ascertain if the model is making its decisions based on information germane to the problem or identifies extraneous patterns within the data.

5.Encoding Domain Expertise into Multilevel Models for Source Location

Authors:Lawrence A. Bull, Matthew R. Jones, Elizabeth J. Cross, Andrew Duncan, Mark Girolami

Abstract: Data from populations of systems are prevalent in many industrial applications. Machines and infrastructure are increasingly instrumented with sensing systems, emitting streams of telemetry data with complex interdependencies. In practice, data-centric monitoring procedures tend to consider these assets (and respective models) as distinct -- operating in isolation and associated with independent data. In contrast, this work captures the statistical correlations and interdependencies between models of a group of systems. Utilising a Bayesian multilevel approach, the value of data can be extended, since the population can be considered as a whole, rather than constituent parts. Most interestingly, domain expertise and knowledge of the underlying physics can be encoded in the model at the system, subgroup, or population level. We present an example of acoustic emission (time-of-arrival) mapping for source location, to illustrate how multilevel models naturally lend themselves to representing aggregate systems in engineering. In particular, we focus on constraining the combined models with domain knowledge to enhance transfer learning and enable further insights at the population level.

6.Fair Information Spread on Social Networks with Community Structure

Authors:Octavio Mesner, Elizaveta Levina, Ji Zhu

Abstract: Information spread through social networks is ubiquitous. Influence maximiza- tion (IM) algorithms aim to identify individuals who will generate the greatest spread through the social network if provided with information, and have been largely devel- oped with marketing in mind. In social networks with community structure, which are very common, IM algorithms focused solely on maximizing spread may yield signifi- cant disparities in information coverage between communities, which is problematic in settings such as public health messaging. While some IM algorithms aim to remedy disparity in information coverage using node attributes, none use the empirical com- munity structure within the network itself, which may be beneficial since communities directly affect the spread of information. Further, the use of empirical network struc- ture allows us to leverage community detection techniques, making it possible to run fair-aware algorithms when there are no relevant node attributes available, or when node attributes do not accurately capture network community structure. In contrast to other fair IM algorithms, this work relies on fitting a model to the social network which is then used to determine a seed allocation strategy for optimal fair information spread. We develop an algorithm to determine optimal seed allocations for expected fair coverage, defined through maximum entropy, provide some theoretical guarantees under appropriate conditions, and demonstrate its empirical accuracy on both simu- lated and real networks. Because this algorithm relies on a fitted network model and not on the network directly, it is well-suited for partially observed and noisy social networks.

1.Locking and Quacking: Stacking Bayesian model predictions by log-pooling and superposition

Authors:Yuling Yao, Luiz Max Carvalho, Diego Mesquita, Yann McLatchie

Abstract: Combining predictions from different models is a central problem in Bayesian inference and machine learning more broadly. Currently, these predictive distributions are almost exclusively combined using linear mixtures such as Bayesian model averaging, Bayesian stacking, and mixture of experts. Such linear mixtures impose idiosyncrasies that might be undesirable for some applications, such as multi-modality. While there exist alternative strategies (e.g. geometric bridge or superposition), optimising their parameters usually involves computing an intractable normalising constant repeatedly. We present two novel Bayesian model combination tools. These are generalisations of model stacking, but combine posterior densities by log-linear pooling (locking) and quantum superposition (quacking). To optimise model weights while avoiding the burden of normalising constants, we investigate the Hyvarinen score of the combined posterior predictions. We demonstrate locking with an illustrative example and discuss its practical application with importance sampling.

2.Distributed Gradient Descent for Functional Learning

Authors:Zhan Yu, Jun Fan, Ding-Xuan Zhou

Abstract: In recent years, different types of distributed learning schemes have received increasing attention for their strong advantages in handling large-scale data information. In the information era, to face the big data challenges which stem from functional data analysis very recently, we propose a novel distributed gradient descent functional learning (DGDFL) algorithm to tackle functional data across numerous local machines (processors) in the framework of reproducing kernel Hilbert space. Based on integral operator approaches, we provide the first theoretical understanding of the DGDFL algorithm in many different aspects in the literature. On the way of understanding DGDFL, firstly, a data-based gradient descent functional learning (GDFL) algorithm associated with a single-machine model is proposed and comprehensively studied. Under mild conditions, confidence-based optimal learning rates of DGDFL are obtained without the saturation boundary on the regularity index suffered in previous works in functional regression. We further provide a semi-supervised DGDFL approach to weaken the restriction on the maximal number of local machines to ensure optimal rates. To our best knowledge, the DGDFL provides the first distributed iterative training approach to functional learning and enriches the stage of functional data analysis.

3.Expertise-based Weighting for Regression Models with Noisy Labels

Authors:Milene Regina dos Santos, Rafael Izbicki

Abstract: Regression methods assume that accurate labels are available for training. However, in certain scenarios, obtaining accurate labels may not be feasible, and relying on multiple specialists with differing opinions becomes necessary. Existing approaches addressing noisy labels often impose restrictive assumptions on the regression function. In contrast, this paper presents a novel, more flexible approach. Our method consists of two steps: estimating each labeler's expertise and combining their opinions using learned weights. We then regress the weighted average against the input features to build the prediction model. The proposed method is formally justified and empirically demonstrated to outperform existing techniques on simulated and real data. Furthermore, its flexibility enables the utilization of any machine learning technique in both steps. In summary, this method offers a simple, fast, and effective solution for training regression models with noisy labels derived from diverse expert opinions.

4.Towards Convergence Rates for Parameter Estimation in Gaussian-gated Mixture of Experts

Authors:Huy Nguyen, TrungTin Nguyen, Khai Nguyen, Nhat Ho

Abstract: Originally introduced as a neural network for ensemble learning, mixture of experts (MoE) has recently become a fundamental building block of highly successful modern deep neural networks for heterogeneous data analysis in several applications, including those in machine learning, statistics, bioinformatics, economics, and medicine. Despite its popularity in practice, a satisfactory level of understanding of the convergence behavior of Gaussian-gated MoE parameter estimation is far from complete. The underlying reason for this challenge is the inclusion of covariates in the Gaussian gating and expert networks, which leads to their intrinsically complex interactions via partial differential equations with respect to their parameters. We address these issues by designing novel Voronoi loss functions to accurately capture heterogeneity in the maximum likelihood estimator (MLE) for resolving parameter estimation in these models. Our results reveal distinct behaviors of the MLE under two settings: the first setting is when all the location parameters in the Gaussian gating are non-zeros while the second setting is when there exists at least one zero-valued location parameter. Notably, these behaviors can be characterized by the solvability of two different systems of polynomial equations. Finally, we conduct a simulation study to verify our theoretical results.

5.Fisher Information Embedding for Node and Graph Learning

Authors:Dexiong Chen, Paolo Pellizzoni, Karsten Borgwardt

Abstract: Attention-based graph neural networks (GNNs), such as graph attention networks (GATs), have become popular neural architectures for processing graph-structured data and learning node embeddings. Despite their empirical success, these models rely on labeled data and the theoretical properties of these models have yet to be fully understood. In this work, we propose a novel attention-based node embedding framework for graphs. Our framework builds upon a hierarchical kernel for multisets of subgraphs around nodes (e.g. neighborhoods) and each kernel leverages the geometry of a smooth statistical manifold to compare pairs of multisets, by "projecting" the multisets onto the manifold. By explicitly computing node embeddings with a manifold of Gaussian mixtures, our method leads to a new attention mechanism for neighborhood aggregation. We provide theoretical insights into genralizability and expressivity of our embeddings, contributing to a deeper understanding of attention-based GNNs. We propose efficient unsupervised and supervised methods for learning the embeddings, with the unsupervised method not requiring any labeled data. Through experiments on several node classification benchmarks, we demonstrate that our proposed method outperforms existing attention-based graph models like GATs. Our code is available at

1.Dropout Regularization in Extended Generalized Linear Models based on Double Exponential Families

Authors:Benedikt Lütke Schwienhorst, Lucas Kock, David J. Nott, Nadja Klein

Abstract: Even though dropout is a popular regularization technique, its theoretical properties are not fully understood. In this paper we study dropout regularization in extended generalized linear models based on double exponential families, for which the dispersion parameter can vary with the features. A theoretical analysis shows that dropout regularization prefers rare but important features in both the mean and dispersion, generalizing an earlier result for conventional generalized linear models. Training is performed using stochastic gradient descent with adaptive learning rate. To illustrate, we apply dropout to adaptive smoothing with B-splines, where both the mean and dispersion parameters are modelled flexibly. The important B-spline basis functions can be thought of as rare features, and we confirm in experiments that dropout is an effective form of regularization for mean and dispersion parameters that improves on a penalized maximum likelihood approach with an explicit smoothness penalty.

2.Generalization bounds for neural ordinary differential equations and deep residual networks

Authors:Pierre Marion

Abstract: Neural ordinary differential equations (neural ODEs) are a popular family of continuous-depth deep learning models. In this work, we consider a large family of parameterized ODEs with continuous-in-time parameters, which include time-dependent neural ODEs. We derive a generalization bound for this class by a Lipschitz-based argument. By leveraging the analogy between neural ODEs and deep residual networks, our approach yields in particular a generalization bound for a class of deep residual networks. The bound involves the magnitude of the difference between successive weight matrices. We illustrate numerically how this quantity affects the generalization capability of neural networks.

3.Robust Detection of Lead-Lag Relationships in Lagged Multi-Factor Models

Authors:Yichi Zhang, Mihai Cucuringu, Alexander Y. Shestopaloff, Stefan Zohren

Abstract: In multivariate time series systems, key insights can be obtained by discovering lead-lag relationships inherent in the data, which refer to the dependence between two time series shifted in time relative to one another, and which can be leveraged for the purposes of control, forecasting or clustering. We develop a clustering-driven methodology for the robust detection of lead-lag relationships in lagged multi-factor models. Within our framework, the envisioned pipeline takes as input a set of time series, and creates an enlarged universe of extracted subsequence time series from each input time series, by using a sliding window approach. We then apply various clustering techniques (e.g, K-means++ and spectral clustering), employing a variety of pairwise similarity measures, including nonlinear ones. Once the clusters have been extracted, lead-lag estimates across clusters are aggregated to enhance the identification of the consistent relationships in the original universe. Since multivariate time series are ubiquitous in a wide range of domains, we demonstrate that our method is not only able to robustly detect lead-lag relationships in financial markets, but can also yield insightful results when applied to an environmental data set.

4.Integrating nearest neighbors on neural network models for treatment effect estimation

Authors:Niki Kiriakidou, Christos Diou

Abstract: Treatment effect estimation is of high-importance for both researchers and practitioners across many scientific and industrial domains. The abundance of observational data makes them increasingly used by researchers for the estimation of causal effects. However, these data suffer from biases, from several weaknesses, leading to inaccurate causal effect estimations, if not handled properly. Therefore, several machine learning techniques have been proposed, most of them focusing on leveraging the predictive power of neural network models to attain more precise estimation of causal effects. In this work, we propose a new methodology, named Nearest Neighboring Information for Causal Inference (NNCI), for integrating valuable nearest neighboring information on neural network-based models for estimating treatment effects. The proposed NNCI methodology is applied to some of the most well established neural network-based models for treatment effect estimation with the use of observational data. Numerical experiments and analysis provide empirical and statistical evidence that the integration of NNCI with state-of-the-art neural network models leads to considerably improved treatment effect estimations on a variety of well-known challenging benchmarks.

5.A General Framework for Visualizing Embedding Spaces of Neural Survival Analysis Models Based on Angular Information

Authors:George H. Chen

Abstract: We propose a general framework for visualizing any intermediate embedding representation used by any neural survival analysis model. Our framework is based on so-called anchor directions in an embedding space. We show how to estimate these anchor directions using clustering or, alternatively, using user-supplied "concepts" defined by collections of raw inputs (e.g., feature vectors all from female patients could encode the concept "female"). For tabular data, we present visualization strategies that reveal how anchor directions relate to raw clinical features and to survival time distributions. We then show how these visualization ideas extend to handling raw inputs that are images. Our framework is built on looking at angles between vectors in an embedding space, where there could be "information loss" by ignoring magnitude information. We show how this loss results in a "clumping" artifact that appears in our visualizations, and how to reduce this information loss in practice.

6.Reinterpreting causal discovery as the task of predicting unobserved joint statistics

Authors:Dominik Janzing, Philipp M. Faller, Leena Chennuru Vankadara

Abstract: If $X,Y,Z$ denote sets of random variables, two different data sources may contain samples from $P_{X,Y}$ and $P_{Y,Z}$, respectively. We argue that causal discovery can help inferring properties of the `unobserved joint distributions' $P_{X,Y,Z}$ or $P_{X,Z}$. The properties may be conditional independences (as in `integrative causal inference') or also quantitative statements about dependences. More generally, we define a learning scenario where the input is a subset of variables and the label is some statistical property of that subset. Sets of jointly observed variables define the training points, while unobserved sets are possible test points. To solve this learning task, we infer, as an intermediate step, a causal model from the observations that then entails properties of unobserved sets. Accordingly, we can define the VC dimension of a class of causal models and derive generalization bounds for the predictions. Here, causal discovery becomes more modest and better accessible to empirical tests than usual: rather than trying to find a causal hypothesis that is `true' a causal hypothesis is {\it useful} whenever it correctly predicts statistical properties of unobserved joint distributions. This way, a sparse causal graph that omits weak influences may be more useful than a dense one (despite being less accurate) because it is able to reconstruct the full joint distribution from marginal distributions of smaller subsets. Within such a `pragmatic' application of causal discovery, some popular heuristic approaches become justified in retrospect. It is, for instance, allowed to infer DAGs from partial correlations instead of conditional independences if the DAGs are only used to predict partial correlations.

1.Fair principal component analysis (PCA): minorization-maximization algorithms for Fair PCA, Fair Robust PCA and Fair Sparse PCA

Authors:Prabhu Babu, Petre Stoica

Abstract: In this paper we propose a new iterative algorithm to solve the fair PCA (FPCA) problem. We start with the max-min fair PCA formulation originally proposed in [1] and derive a simple and efficient iterative algorithm which is based on the minorization-maximization (MM) approach. The proposed algorithm relies on the relaxation of a semi-orthogonality constraint which is proved to be tight at every iteration of the algorithm. The vanilla version of the proposed algorithm requires solving a semi-definite program (SDP) at every iteration, which can be further simplified to a quadratic program by formulating the dual of the surrogate maximization problem. We also propose two important reformulations of the fair PCA problem: a) fair robust PCA -- which can handle outliers in the data, and b) fair sparse PCA -- which can enforce sparsity on the estimated fair principal components. The proposed algorithms are computationally efficient and monotonically increase their respective design objectives at every iteration. An added feature of the proposed algorithms is that they do not require the selection of any hyperparameter (except for the fair sparse PCA case where a penalty parameter that controls the sparsity has to be chosen by the user). We numerically compare the performance of the proposed methods with two of the state-of-the-art approaches on synthetic data sets and a real-life data set.

2.Penalized deep neural networks estimator with general loss functions under weak dependence

Authors:William Kengne, Modou Wade

Abstract: This paper carries out sparse-penalized deep neural networks predictors for learning weakly dependent processes, with a broad class of loss functions. We deal with a general framework that includes, regression estimation, classification, times series prediction, $\cdots$ The $\psi$-weak dependence structure is considered, and for the specific case of bounded observations, $\theta_\infty$-coefficients are also used. In this case of $\theta_\infty$-weakly dependent, a non asymptotic generalization bound within the class of deep neural networks predictors is provided. For learning both $\psi$ and $\theta_\infty$-weakly dependent processes, oracle inequalities for the excess risk of the sparse-penalized deep neural networks estimators are established. When the target function is sufficiently smooth, the convergence rate of these excess risk is close to $\mathcal{O}(n^{-1/3})$. Some simulation results are provided, and application to the forecast of the particulate matter in the Vit\'{o}ria metropolitan area is also considered.

1.A duality framework for generalization analysis of random feature models and two-layer neural networks

Authors:Hongrui Chen, Jihao Long, Lei Wu

Abstract: We consider the problem of learning functions in the $\mathcal{F}_{p,\pi}$ and Barron spaces, which are natural function spaces that arise in the high-dimensional analysis of random feature models (RFMs) and two-layer neural networks. Through a duality analysis, we reveal that the approximation and estimation of these spaces can be considered equivalent in a certain sense. This enables us to focus on the easier problem of approximation and estimation when studying the generalization of both models. The dual equivalence is established by defining an information-based complexity that can effectively control estimation errors. Additionally, we demonstrate the flexibility of our duality framework through comprehensive analyses of two concrete applications. The first application is to study learning functions in $\mathcal{F}_{p,\pi}$ with RFMs. We prove that the learning does not suffer from the curse of dimensionality as long as $p>1$, implying RFMs can work beyond the kernel regime. Our analysis extends existing results [CMM21] to the noisy case and removes the requirement of overparameterization. The second application is to investigate the learnability of reproducing kernel Hilbert space (RKHS) under the $L^\infty$ metric. We derive both lower and upper bounds of the minimax estimation error by using the spectrum of the associated kernel. We then apply these bounds to dot-product kernels and analyze how they scale with the input dimension. Our results suggest that learning with ReLU (random) features is generally intractable in terms of reaching high uniform accuracy.

1.Building Neural Networks on Matrix Manifolds: A Gyrovector Space Approach

Authors:Xuan Son Nguyen, Shuo Yang

Abstract: Matrix manifolds, such as manifolds of Symmetric Positive Definite (SPD) matrices and Grassmann manifolds, appear in many applications. Recently, by applying the theory of gyrogroups and gyrovector spaces that is a powerful framework for studying hyperbolic geometry, some works have attempted to build principled generalizations of Euclidean neural networks on matrix manifolds. However, due to the lack of many concepts in gyrovector spaces for the considered manifolds, e.g., the inner product and gyroangles, techniques and mathematical tools provided by these works are still limited compared to those developed for studying hyperbolic geometry. In this paper, we generalize some notions in gyrovector spaces for SPD and Grassmann manifolds, and propose new models and layers for building neural networks on these manifolds. We show the effectiveness of our approach in two applications, i.e., human action recognition and knowledge graph completion.

2.Gaussian process deconvolution

Authors:Felipe Tobar, Arnaud Robert, Jorge F. Silva

Abstract: Let us consider the deconvolution problem, that is, to recover a latent source $x(\cdot)$ from the observations $\y = [y_1,\ldots,y_N]$ of a convolution process $y = x\star h + \eta$, where $\eta$ is an additive noise, the observations in $\y$ might have missing parts with respect to $y$, and the filter $h$ could be unknown. We propose a novel strategy to address this task when $x$ is a continuous-time signal: we adopt a Gaussian process (GP) prior on the source $x$, which allows for closed-form Bayesian nonparametric deconvolution. We first analyse the direct model to establish the conditions under which the model is well defined. Then, we turn to the inverse problem, where we study i) some necessary conditions under which Bayesian deconvolution is feasible, and ii) to which extent the filter $h$ can be learnt from data or approximated for the blind deconvolution case. The proposed approach, termed Gaussian process deconvolution (GPDC) is compared to other deconvolution methods conceptually, via illustrative examples, and using real-world datasets.

1.Demystifying Softmax Gating in Gaussian Mixture of Experts

Authors:Huy Nguyen, TrungTin Nguyen, Nhat Ho

Abstract: Understanding parameter estimation of softmax gating Gaussian mixture of experts has remained a long-standing open problem in the literature. It is mainly due to three fundamental theoretical challenges associated with the softmax gating: (i) the identifiability only up to the translation of the parameters; (ii) the intrinsic interaction via partial differential equation between the softmax gating and the expert functions in Gaussian distribution; (iii) the complex dependence between the numerator and denominator of the conditional density of softmax gating Gaussian mixture of experts. We resolve these challenges by proposing novel Vononoi loss functions among parameters and establishing the convergence rates of the maximum likelihood estimator (MLE) for solving parameter estimation in these models. When the number of experts is unknown and over-specified, our findings show a connection between the rate of MLE and a solvability problem of a system of polynomial equations.

2.Decentralized diffusion-based learning under non-parametric limited prior knowledge

Authors:Paweł Wachel, Krzysztof Kowalczyk, Cristian R. Rojas

Abstract: We study the problem of diffusion-based network learning of a nonlinear phenomenon, $m$, from local agents' measurements collected in a noisy environment. For a decentralized network and information spreading merely between directly neighboring nodes, we propose a non-parametric learning algorithm, that avoids raw data exchange and requires only mild \textit{a priori} knowledge about $m$. Non-asymptotic estimation error bounds are derived for the proposed method. Its potential applications are illustrated through simulation experiments.

3.Sparsifying Bayesian neural networks with latent binary variables and normalizing flows

Authors:Lars Skaaret-Lund, Geir Storvik, Aliaksandr Hubin

Abstract: Artificial neural networks (ANNs) are powerful machine learning methods used in many modern applications such as facial recognition, machine translation, and cancer diagnostics. A common issue with ANNs is that they usually have millions or billions of trainable parameters, and therefore tend to overfit to the training data. This is especially problematic in applications where it is important to have reliable uncertainty estimates. Bayesian neural networks (BNN) can improve on this, since they incorporate parameter uncertainty. In addition, latent binary Bayesian neural networks (LBBNN) also take into account structural uncertainty by allowing the weights to be turned on or off, enabling inference in the joint space of weights and structures. In this paper, we will consider two extensions to the LBBNN method: Firstly, by using the local reparametrization trick (LRT) to sample the hidden units directly, we get a more computationally efficient algorithm. More importantly, by using normalizing flows on the variational posterior distribution of the LBBNN parameters, the network learns a more flexible variational posterior distribution than the mean field Gaussian. Experimental results show that this improves predictive power compared to the LBBNN method, while also obtaining more sparse networks. We perform two simulation studies. In the first study, we consider variable selection in a logistic regression setting, where the more flexible variational distribution leads to improved results. In the second study, we compare predictive uncertainty based on data generated from two-dimensional Gaussian distributions. Here, we argue that our Bayesian methods lead to more realistic estimates of predictive uncertainty.

4.Random Smoothing Regularization in Kernel Gradient Descent Learning

Authors:Liang Ding, Tianyang Hu, Jiahang Jiang, Donghao Li, Wenjia Wang, Yuan Yao

Abstract: Random smoothing data augmentation is a unique form of regularization that can prevent overfitting by introducing noise to the input data, encouraging the model to learn more generalized features. Despite its success in various applications, there has been a lack of systematic study on the regularization ability of random smoothing. In this paper, we aim to bridge this gap by presenting a framework for random smoothing regularization that can adaptively and effectively learn a wide range of ground truth functions belonging to the classical Sobolev spaces. Specifically, we investigate two underlying function spaces: the Sobolev space of low intrinsic dimension, which includes the Sobolev space in $D$-dimensional Euclidean space or low-dimensional sub-manifolds as special cases, and the mixed smooth Sobolev space with a tensor structure. By using random smoothing regularization as novel convolution-based smoothing kernels, we can attain optimal convergence rates in these cases using a kernel gradient descent algorithm, either with early stopping or weight decay. It is noteworthy that our estimator can adapt to the structural assumptions of the underlying data and avoid the curse of dimensionality. This is achieved through various choices of injected noise distributions such as Gaussian, Laplace, or general polynomial noises, allowing for broad adaptation to the aforementioned structural assumptions of the underlying data. The convergence rate depends only on the effective dimension, which may be significantly smaller than the actual data dimension. We conduct numerical experiments on simulated data to validate our theoretical results.

5.The geometry of financial institutions -- Wasserstein clustering of financial data

Authors:Lorenz Riess, Mathias Beiglböck, Johannes Temme, Andreas Wolf, Julio Backhoff

Abstract: The increasing availability of granular and big data on various objects of interest has made it necessary to develop methods for condensing this information into a representative and intelligible map. Financial regulation is a field that exemplifies this need, as regulators require diverse and often highly granular data from financial institutions to monitor and assess their activities. However, processing and analyzing such data can be a daunting task, especially given the challenges of dealing with missing values and identifying clusters based on specific features. To address these challenges, we propose a variant of Lloyd's algorithm that applies to probability distributions and uses generalized Wasserstein barycenters to construct a metric space which represents given data on various objects in condensed form. By applying our method to the financial regulation context, we demonstrate its usefulness in dealing with the specific challenges faced by regulators in this domain. We believe that our approach can also be applied more generally to other fields where large and complex data sets need to be represented in concise form.

6.Differentially Private Topological Data Analysis

Authors:Taegyu Kang, Sehwan Kim, Jinwon Sohn, Jordan Awan

Abstract: This paper is the first to attempt differentially private (DP) topological data analysis (TDA), producing near-optimal private persistence diagrams. We analyze the sensitivity of persistence diagrams in terms of the bottleneck distance, and we show that the commonly used \v{C}ech complex has sensitivity that does not decrease as the sample size $n$ increases. This makes it challenging for the persistence diagrams of \v{C}ech complexes to be privatized. As an alternative, we show that the persistence diagram obtained by the $L^1$-distance to measure (DTM) has sensitivity $O(1/n)$. Based on the sensitivity analysis, we propose using the exponential mechanism whose utility function is defined in terms of the bottleneck distance of the $L^1$-DTM persistence diagrams. We also derive upper and lower bounds of the accuracy of our privacy mechanism; the obtained bounds indicate that the privacy error of our mechanism is near-optimal. We demonstrate the performance of our privatized persistence diagrams through simulations as well as on a real dataset tracking human movement.

1.Joint Graph Learning and Model Fitting in Laplacian Regularized Stratified Models

Authors:Ziheng Cheng, Junzi Zhang, Akshay Agrawal, Stephen Boyd

Abstract: Laplacian regularized stratified models (LRSM) are models that utilize the explicit or implicit network structure of the sub-problems as defined by the categorical features called strata (e.g., age, region, time, forecast horizon, etc.), and draw upon data from neighboring strata to enhance the parameter learning of each sub-problem. They have been widely applied in machine learning and signal processing problems, including but not limited to time series forecasting, representation learning, graph clustering, max-margin classification, and general few-shot learning. Nevertheless, existing works on LRSM have either assumed a known graph or are restricted to specific applications. In this paper, we start by showing the importance and sensitivity of graph weights in LRSM, and provably show that the sensitivity can be arbitrarily large when the parameter scales and sample sizes are heavily imbalanced across nodes. We then propose a generic approach to jointly learn the graph while fitting the model parameters by solving a single optimization problem. We interpret the proposed formulation from both a graph connectivity viewpoint and an end-to-end Bayesian perspective, and propose an efficient algorithm to solve the problem. Convergence guarantees of the proposed optimization algorithm is also provided despite the lack of global strongly smoothness of the Laplacian regularization term typically required in the existing literature, which may be of independent interest. Finally, we illustrate the efficiency of our approach compared to existing methods by various real-world numerical examples.

2.Statistical Optimality of Deep Wide Neural Networks

Authors:Yicheng Li, Zixiong Yu, Guhan Chen, Qian Lin

Abstract: In this paper, we consider the generalization ability of deep wide feedforward ReLU neural networks defined on a bounded domain $\mathcal X \subset \mathbb R^{d}$. We first demonstrate that the generalization ability of the neural network can be fully characterized by that of the corresponding deep neural tangent kernel (NTK) regression. We then investigate on the spectral properties of the deep NTK and show that the deep NTK is positive definite on $\mathcal{X}$ and its eigenvalue decay rate is $(d+1)/d$. Thanks to the well established theories in kernel regression, we then conclude that multilayer wide neural networks trained by gradient descent with proper early stopping achieve the minimax rate, provided that the regression function lies in the reproducing kernel Hilbert space (RKHS) associated with the corresponding NTK. Finally, we illustrate that the overfitted multilayer wide neural networks can not generalize well on $\mathbb S^{d}$.

3.Using interpretable boosting algorithms for modeling environmental and agricultural data

Authors:Fabian Obster, Christian Heumann, Heidi Bohle, Paul Pechan

Abstract: We describe how interpretable boosting algorithms based on ridge-regularized generalized linear models can be used to analyze high-dimensional environmental data. We illustrate this by using environmental, social, human and biophysical data to predict the financial vulnerability of farmers in Chile and Tunisia against climate hazards. We show how group structures can be considered and how interactions can be found in high-dimensional datasets using a novel 2-step boosting approach. The advantages and efficacy of the proposed method are shown and discussed. Results indicate that the presence of interaction effects only improves predictive power when included in two-step boosting. The most important variable in predicting all types of vulnerabilities are natural assets. Other important variables are the type of irrigation, economic assets and the presence of crop damage of near farms.

4.Interpretable Regional Descriptors: Hyperbox-Based Local Explanations

Authors:Susanne Dandl, Giuseppe Casalicchio, Bernd Bischl, Ludwig Bothmann

Abstract: This work introduces interpretable regional descriptors, or IRDs, for local, model-agnostic interpretations. IRDs are hyperboxes that describe how an observation's feature values can be changed without affecting its prediction. They justify a prediction by providing a set of "even if" arguments (semi-factual explanations), and they indicate which features affect a prediction and whether pointwise biases or implausibilities exist. A concrete use case shows that this is valuable for both machine learning modelers and persons subject to a decision. We formalize the search for IRDs as an optimization problem and introduce a unifying framework for computing IRDs that covers desiderata, initialization techniques, and a post-processing method. We show how existing hyperbox methods can be adapted to fit into this unified framework. A benchmark study compares the methods based on several quality measures and identifies two strategies to improve IRDs.

5.Piecewise Normalizing Flows

Authors:Harry Bevins, Will Handley

Abstract: Normalizing flows are an established approach for modelling complex probability densities through invertible transformations from a base distribution. However, the accuracy with which the target distribution can be captured by the normalizing flow is strongly influenced by the topology of the base distribution. A mismatch between the topology of the target and the base can result in a poor performance, as is the case for multi-modal problems. A number of different works have attempted to modify the topology of the base distribution to better match the target, either through the use of Gaussian Mixture Models [Izmailov et al., 2020, Ardizzone et al., 2020, Hagemann and Neumayer, 2021] or learned accept/reject sampling [Stimper et al., 2022]. We introduce piecewise normalizing flows which divide the target distribution into clusters, with topologies that better match the standard normal base distribution, and train a series of flows to model complex multi-modal targets. The piecewise nature of the flows can be exploited to significantly reduce the computational cost of training through parallelization. We demonstrate the performance of the piecewise flows using standard benchmarks and compare the accuracy of the flows to the approach taken in Stimper et al., 2022 for modelling multi-modal distributions.

6.Weighted Tallying Bandits: Overcoming Intractability via Repeated Exposure Optimality

Authors:Dhruv Malik, Conor Igoe, Yuanzhi Li, Aarti Singh

Abstract: In recommender system or crowdsourcing applications of online learning, a human's preferences or abilities are often a function of the algorithm's recent actions. Motivated by this, a significant line of work has formalized settings where an action's loss is a function of the number of times that action was recently played in the prior $m$ timesteps, where $m$ corresponds to a bound on human memory capacity. To more faithfully capture decay of human memory with time, we introduce the Weighted Tallying Bandit (WTB), which generalizes this setting by requiring that an action's loss is a function of a \emph{weighted} summation of the number of times that arm was played in the last $m$ timesteps. This WTB setting is intractable without further assumption. So we study it under Repeated Exposure Optimality (REO), a condition motivated by the literature on human physiology, which requires the existence of an action that when repetitively played will eventually yield smaller loss than any other sequence of actions. We study the minimization of the complete policy regret (CPR), which is the strongest notion of regret, in WTB under REO. Since $m$ is typically unknown, we assume we only have access to an upper bound $M$ on $m$. We show that for problems with $K$ actions and horizon $T$, a simple modification of the successive elimination algorithm has $O \left( \sqrt{KT} + (m+M)K \right)$ CPR. Interestingly, upto an additive (in lieu of mutliplicative) factor in $(m+M)K$, this recovers the classical guarantee for the simpler stochastic multi-armed bandit with traditional regret. We additionally show that in our setting, any algorithm will suffer additive CPR of $\Omega \left( mK + M \right)$, demonstrating our result is nearly optimal. Our algorithm is computationally efficient, and we experimentally demonstrate its practicality and superiority over natural baselines.

1.fairml: A Statistician's Take on Fair Machine Learning Modelling

Authors:Marco Scutari

Abstract: The adoption of machine learning in applications where it is crucial to ensure fairness and accountability has led to a large number of model proposals in the literature, largely formulated as optimisation problems with constraints reducing or eliminating the effect of sensitive attributes on the response. While this approach is very flexible from a theoretical perspective, the resulting models are somewhat black-box in nature: very little can be said about their statistical properties, what are the best practices in their applied use, and how they can be extended to problems other than those they were originally designed for. Furthermore, the estimation of each model requires a bespoke implementation involving an appropriate solver which is less than desirable from a software engineering perspective. In this paper, we describe the fairml R package which implements our previous work (Scutari, Panero, and Proissl 2022) and related models in the literature. fairml is designed around classical statistical models (generalised linear models) and penalised regression results (ridge regression) to produce fair models that are interpretable and whose properties are well-known. The constraint used to enforce fairness is orthogonal to model estimation, making it possible to mix-and-match the desired model family and fairness definition for each application. Furthermore, fairml provides facilities for model estimation, model selection and validation including diagnostic plots.

2.Commentary on explainable artificial intelligence methods: SHAP and LIME

Authors:Ahmed Salih, Zahra Raisi-Estabragh, Ilaria Boscolo Galazzo, Petia Radeva, Steffen E. Petersen, Gloria Menegaz, Karim Lekadir

Abstract: eXplainable artificial intelligence (XAI) methods have emerged to convert the black box of machine learning models into a more digestible form. These methods help to communicate how the model works with the aim of making machine learning models more transparent and increasing the trust of end-users into their output. SHapley Additive exPlanations (SHAP) and Local Interpretable Model Agnostic Explanation (LIME) are two widely used XAI methods particularly with tabular data. In this commentary piece, we discuss the way the explainability metrics of these two methods are generated and propose a framework for interpretation of their outputs, highlighting their weaknesses and strengths.

3.Low-complexity subspace-descent over symmetric positive definite manifold

Authors:Yogesh Darmwal, Ketan Rajawat

Abstract: This work puts forth low-complexity Riemannian subspace descent algorithms for the minimization of functions over the symmetric positive definite (SPD) manifold. Different from the existing Riemannian gradient descent variants, the proposed approach utilizes carefully chosen subspaces that allow the update to be written as a product of the Cholesky factor of the iterate and a sparse matrix. The resulting updates avoid the costly matrix operations like matrix exponentiation and dense matrix multiplication, which are generally required in almost all other Riemannian optimization algorithms on SPD manifold. We further identify a broad class of functions, arising in diverse applications, such as kernel matrix learning, covariance estimation of Gaussian distributions, maximum likelihood parameter estimation of elliptically contoured distributions, and parameter estimation in Gaussian mixture model problems, over which the Riemannian gradients can be calculated efficiently. The proposed uni-directional and multi-directional Riemannian subspace descent variants incur per-iteration complexities of $\mathcal{O}(n)$ and $\mathcal{O}(n^2)$ respectively, as compared to the $\mathcal{O}(n^3)$ or higher complexity incurred by all existing Riemannian gradient descent variants. The superior runtime and low per-iteration complexity of the proposed algorithms is also demonstrated via numerical tests on large-scale covariance estimation problems.

4.New Equivalences Between Interpolation and SVMs: Kernels and Structured Features

Authors:Chiraag Kaushik, Andrew D. McRae, Mark A. Davenport, Vidya Muthukumar

Abstract: The support vector machine (SVM) is a supervised learning algorithm that finds a maximum-margin linear classifier, often after mapping the data to a high-dimensional feature space via the kernel trick. Recent work has demonstrated that in certain sufficiently overparameterized settings, the SVM decision function coincides exactly with the minimum-norm label interpolant. This phenomenon of support vector proliferation (SVP) is especially interesting because it allows us to understand SVM performance by leveraging recent analyses of harmless interpolation in linear and kernel models. However, previous work on SVP has made restrictive assumptions on the data/feature distribution and spectrum. In this paper, we present a new and flexible analysis framework for proving SVP in an arbitrary reproducing kernel Hilbert space with a flexible class of generative models for the labels. We present conditions for SVP for features in the families of general bounded orthonormal systems (e.g. Fourier features) and independent sub-Gaussian features. In both cases, we show that SVP occurs in many interesting settings not covered by prior work, and we leverage these results to prove novel generalization results for kernel SVM classification.

1.Addressing Parameter Choice Issues in Unsupervised Domain Adaptation by Aggregation

Authors:Marius-Constantin Dinu, Markus Holzleitner, Maximilian Beck, Hoan Duc Nguyen, Andrea Huber, Hamid Eghbal-zadeh, Bernhard A. Moser, Sergei Pereverzyev, Sepp Hochreiter, Werner Zellinger

Abstract: We study the problem of choosing algorithm hyper-parameters in unsupervised domain adaptation, i.e., with labeled data in a source domain and unlabeled data in a target domain, drawn from a different input distribution. We follow the strategy to compute several models using different hyper-parameters, and, to subsequently compute a linear aggregation of the models. While several heuristics exist that follow this strategy, methods are still missing that rely on thorough theories for bounding the target error. In this turn, we propose a method that extends weighted least squares to vector-valued functions, e.g., deep neural networks. We show that the target error of the proposed algorithm is asymptotically not worse than twice the error of the unknown optimal aggregation. We also perform a large scale empirical comparative study on several datasets, including text, images, electroencephalogram, body sensor signals and signals from mobile phones. Our method outperforms deep embedded validation (DEV) and importance weighted validation (IWV) on all datasets, setting a new state-of-the-art performance for solving parameter choice issues in unsupervised domain adaptation with theoretical error guarantees. We further study several competitive heuristics, all outperforming IWV and DEV on at least five datasets. However, our method outperforms each heuristic on at least five of seven datasets.

2.LogSpecT: Feasible Graph Learning Model from Stationary Signals with Recovery Guarantees

Authors:Shangyuan Liu, Linglingzhi Zhu, Anthony Man-Cho So

Abstract: Graph learning from signals is a core task in Graph Signal Processing (GSP). One of the most commonly used models to learn graphs from stationary signals is SpecT. However, its practical formulation rSpecT is known to be sensitive to hyperparameter selection and, even worse, to suffer from infeasibility. In this paper, we give the first condition that guarantees the infeasibility of rSpecT and design a novel model (LogSpecT) and its practical formulation (rLogSpecT) to overcome this issue. Contrary to rSpecT, the novel practical model rLogSpecT is always feasible. Furthermore, we provide recovery guarantees of rLogSpecT, which are derived from modern optimization tools related to epi-convergence. These tools could be of independent interest and significant for various learning problems. To demonstrate the advantages of rLogSpecT in practice, a highly efficient algorithm based on the linearized alternating direction method of multipliers (L-ADMM) is proposed. The subproblems of L-ADMM admit closed-form solutions and the convergence is guaranteed. Extensive numerical results on both synthetic and real networks corroborate the stability and superiority of our proposed methods, underscoring their potential for various graph learning applications.

1.Estimating the Density Ratio between Distributions with High Discrepancy using Multinomial Logistic Regression

Authors:Akash Srivastava, Seungwook Han, Kai Xu, Benjamin Rhodes, Michael U. Gutmann

Abstract: Functions of the ratio of the densities $p/q$ are widely used in machine learning to quantify the discrepancy between the two distributions $p$ and $q$. For high-dimensional distributions, binary classification-based density ratio estimators have shown great promise. However, when densities are well separated, estimating the density ratio with a binary classifier is challenging. In this work, we show that the state-of-the-art density ratio estimators perform poorly on well-separated cases and demonstrate that this is due to distribution shifts between training and evaluation time. We present an alternative method that leverages multi-class classification for density ratio estimation and does not suffer from distribution shift issues. The method uses a set of auxiliary densities $\{m_k\}_{k=1}^K$ and trains a multi-class logistic regression to classify the samples from $p, q$, and $\{m_k\}_{k=1}^K$ into $K+2$ classes. We show that if these auxiliary densities are constructed such that they overlap with $p$ and $q$, then a multi-class logistic regression allows for estimating $\log p/q$ on the domain of any of the $K+2$ distributions and resolves the distribution shift problems of the current state-of-the-art methods. We compare our method to state-of-the-art density ratio estimators on both synthetic and real datasets and demonstrate its superior performance on the tasks of density ratio estimation, mutual information estimation, and representation learning. Code:

2.Variational Inference for Bayesian Neural Networks under Model and Parameter Uncertainty

Authors:Aliaksandr Hubin, Geir Storvik

Abstract: Bayesian neural networks (BNNs) have recently regained a significant amount of attention in the deep learning community due to the development of scalable approximate Bayesian inference techniques. There are several advantages of using a Bayesian approach: Parameter and prediction uncertainties become easily available, facilitating rigorous statistical analysis. Furthermore, prior knowledge can be incorporated. However, so far, there have been no scalable techniques capable of combining both structural and parameter uncertainty. In this paper, we apply the concept of model uncertainty as a framework for structural learning in BNNs and hence make inference in the joint space of structures/models and parameters. Moreover, we suggest an adaptation of a scalable variational inference approach with reparametrization of marginal inclusion probabilities to incorporate the model space constraints. Experimental results on a range of benchmark datasets show that we obtain comparable accuracy results with the competing models, but based on methods that are much more sparse than ordinary BNNs.

1.Using Perturbation to Improve Goodness-of-Fit Tests based on Kernelized Stein Discrepancy

Authors:Xing Liu, Andrew B. Duncan, Axel Gandy

Abstract: Kernelized Stein discrepancy (KSD) is a score-based discrepancy widely used in goodness-of-fit tests. It can be applied even when the target distribution has an unknown normalising factor, such as in Bayesian analysis. We show theoretically and empirically that the KSD test can suffer from low power when the target and the alternative distribution have the same well-separated modes but differ in mixing proportions. We propose to perturb the observed sample via Markov transition kernels, with respect to which the target distribution is invariant. This allows us to then employ the KSD test on the perturbed sample. We provide numerical evidence that with suitably chosen kernels the proposed approach can lead to a substantially higher power than the KSD test.

2.A feature selection method based on Shapley values robust to concept shift in regression

Authors:Carlos Sebastián, Carlos E. González-Guillén

Abstract: Feature selection is one of the most relevant processes in any methodology for creating a statistical learning model. Generally, existing algorithms establish some criterion to select the most influential variables, discarding those that do not contribute any relevant information to the model. This methodology makes sense in a classical static situation where the joint distribution of the data does not vary over time. However, when dealing with real data, it is common to encounter the problem of the dataset shift and, specifically, changes in the relationships between variables (concept shift). In this case, the influence of a variable cannot be the only indicator of its quality as a regressor of the model, since the relationship learned in the traning phase may not correspond to the current situation. Thus, we propose a new feature selection methodology for regression problems that takes this fact into account, using Shapley values to study the effect that each variable has on the predictions. Five examples are analysed: four correspond to typical situations where the method matches the state of the art and one example related to electricity price forecasting where a concept shift phenomenon has occurred in the Iberian market. In this case the proposed algorithm improves the results significantly.

1.The Structurally Complex with Additive Parent Causality (SCARY) Dataset

Authors:Jarry Chen, Haytham M. Fayek

Abstract: Causal datasets play a critical role in advancing the field of causality. However, existing datasets often lack the complexity of real-world issues such as selection bias, unfaithful data, and confounding. To address this gap, we propose a new synthetic causal dataset, the Structurally Complex with Additive paRent causalitY (SCARY) dataset, which includes the following features. The dataset comprises 40 scenarios, each generated with three different seeds, allowing researchers to leverage relevant subsets of the dataset. Additionally, we use two different data generation mechanisms for generating the causal relationship between parents and child nodes, including linear and mixed causal mechanisms with multiple sub-types. Our dataset generator is inspired by the Causal Discovery Toolbox and generates only additive models. The dataset has a Varsortability of 0.5. Our SCARY dataset provides a valuable resource for researchers to explore causal discovery under more realistic scenarios. The dataset is available at

2.On Manifold Learning in Plato's Cave: Remarks on Manifold Learning and Physical Phenomena

Authors:Roy R. Lederman, Bogdan Toader

Abstract: Many techniques in machine learning attempt explicitly or implicitly to infer a low-dimensional manifold structure of an underlying physical phenomenon from measurements without an explicit model of the phenomenon or the measurement apparatus. This paper presents a cautionary tale regarding the discrepancy between the geometry of measurements and the geometry of the underlying phenomenon in a benign setting. The deformation in the metric illustrated in this paper is mathematically straightforward and unavoidable in the general case, and it is only one of several similar effects. While this is not always problematic, we provide an example of an arguably standard and harmless data processing procedure where this effect leads to an incorrect answer to a seemingly simple question. Although we focus on manifold learning, these issues apply broadly to dimensionality reduction and unsupervised learning.

3.Resampling Gradients Vanish in Differentiable Sequential Monte Carlo Samplers

Authors:Johannes Zenn, Robert Bamler

Abstract: Annealed Importance Sampling (AIS) moves particles along a Markov chain from a tractable initial distribution to an intractable target distribution. The recently proposed Differentiable AIS (DAIS) (Geffner and Domke, 2021; Zhang et al., 2021) enables efficient optimization of the transition kernels of AIS and of the distributions. However, we observe a low effective sample size in DAIS, indicating degenerate distributions. We thus propose to extend DAIS by a resampling step inspired by Sequential Monte Carlo. Surprisingly, we find empirically-and can explain theoretically-that it is not necessary to differentiate through the resampling step which avoids gradient variance issues observed in similar approaches for Particle Filters (Maddison et al., 2017; Naesseth et al., 2018; Le et al., 2018).

1.Kernel Methods are Competitive for Operator Learning

Authors:Pau Batlle, Matthieu Darcy, Bamdad Hosseini, Houman Owhadi

Abstract: We present a general kernel-based framework for learning operators between Banach spaces along with a priori error analysis and comprehensive numerical comparisons with popular neural net (NN) approaches such as Deep Operator Net (DeepONet) [Lu et al.] and Fourier Neural Operator (FNO) [Li et al.]. We consider the setting where the input/output spaces of target operator $\mathcal{G}^\dagger\,:\, \mathcal{U}\to \mathcal{V}$ are reproducing kernel Hilbert spaces (RKHS), the data comes in the form of partial observations $\phi(u_i), \varphi(v_i)$ of input/output functions $v_i=\mathcal{G}^\dagger(u_i)$ ($i=1,\ldots,N$), and the measurement operators $\phi\,:\, \mathcal{U}\to \mathbb{R}^n$ and $\varphi\,:\, \mathcal{V} \to \mathbb{R}^m$ are linear. Writing $\psi\,:\, \mathbb{R}^n \to \mathcal{U}$ and $\chi\,:\, \mathbb{R}^m \to \mathcal{V}$ for the optimal recovery maps associated with $\phi$ and $\varphi$, we approximate $\mathcal{G}^\dagger$ with $\bar{\mathcal{G}}=\chi \circ \bar{f} \circ \phi$ where $\bar{f}$ is an optimal recovery approximation of $f^\dagger:=\varphi \circ \mathcal{G}^\dagger \circ \psi\,:\,\mathbb{R}^n \to \mathbb{R}^m$. We show that, even when using vanilla kernels (e.g., linear or Mat\'{e}rn), our approach is competitive in terms of cost-accuracy trade-off and either matches or beats the performance of NN methods on a majority of benchmarks. Additionally, our framework offers several advantages inherited from kernel methods: simplicity, interpretability, convergence guarantees, a priori error estimates, and Bayesian uncertainty quantification. As such, it can serve as a natural benchmark for operator learning.

1.A Bi-fidelity DeepONet Approach for Modeling Uncertain and Degrading Hysteretic Systems

Authors:Subhayan De, Patrick T. Brewick

Abstract: Nonlinear systems, such as with degrading hysteretic behavior, are often encountered in engineering applications. In addition, due to the ubiquitous presence of uncertainty and the modeling of such systems becomes increasingly difficult. On the other hand, datasets from pristine models developed without knowing the nature of the degrading effects can be easily obtained. In this paper, we use datasets from pristine models without considering the degrading effects of hysteretic systems as low-fidelity representations that capture many of the important characteristics of the true system's behavior to train a deep operator network (DeepONet). Three numerical examples are used to show that the proposed use of the DeepONets to model the discrepancies between the low-fidelity model and the true system's response leads to significant improvements in the prediction error in the presence of uncertainty in the model parameters for degrading hysteretic systems.

2.Provable benefits of general coverage conditions in efficient online RL with function approximation

Authors:Fanghui Liu, Luca Viano, Volkan Cevher

Abstract: In online reinforcement learning (RL), instead of employing standard structural assumptions on Markov decision processes (MDPs), using a certain coverage condition (original from offline RL) is enough to ensure sample-efficient guarantees (Xie et al. 2023). In this work, we focus on this new direction by digging more possible and general coverage conditions, and study the potential and the utility of them in efficient online RL. We identify more concepts, including the $L^p$ variant of concentrability, the density ratio realizability, and trade-off on the partial/rest coverage condition, that can be also beneficial to sample-efficient online RL, achieving improved regret bound. Furthermore, if exploratory offline data are used, under our coverage conditions, both statistically and computationally efficient guarantees can be achieved for online RL. Besides, even though the MDP structure is given, e.g., linear MDP, we elucidate that, good coverage conditions are still beneficial to obtain faster regret bound beyond $\widetilde{O}(\sqrt{T})$ and even a logarithmic order regret. These results provide a good justification for the usage of general coverage conditions in efficient online RL.

1.More Communication Does Not Result in Smaller Generalization Error in Federated Learning

Authors:Romain Chor, Milad Sefidgaran, Abdellatif Zaidi

Abstract: We study the generalization error of statistical learning models in a Federated Learning (FL) setting. Specifically, there are $K$ devices or clients, each holding an independent own dataset of size $n$. Individual models, learned locally via Stochastic Gradient Descent, are aggregated (averaged) by a central server into a global model and then sent back to the devices. We consider multiple (say $R \in \mathbb N^*$) rounds of model aggregation and study the effect of $R$ on the generalization error of the final aggregated model. We establish an upper bound on the generalization error that accounts explicitly for the effect of $R$ (in addition to the number of participating devices $K$ and dataset size $n$). It is observed that, for fixed $(n, K)$, the bound increases with $R$, suggesting that the generalization of such learning algorithms is negatively affected by more frequent communication with the parameter server. Combined with the fact that the empirical risk, however, generally decreases for larger values of $R$, this indicates that $R$ might be a parameter to optimize to reduce the population risk of FL algorithms. The results of this paper, which extend straightforwardly to the heterogeneous data setting, are also illustrated through numerical examples.

2.Fuzzy clustering of ordinal time series based on two novel distances with economic applications

Authors:Ángel López Oriona, Christian Weiss, José Antonio Vilar

Abstract: Time series clustering is a central machine learning task with applications in many fields. While the majority of the methods focus on real-valued time series, very few works consider series with discrete response. In this paper, the problem of clustering ordinal time series is addressed. To this aim, two novel distances between ordinal time series are introduced and used to construct fuzzy clustering procedures. Both metrics are functions of the estimated cumulative probabilities, thus automatically taking advantage of the ordering inherent to the series' range. The resulting clustering algorithms are computationally efficient and able to group series generated from similar stochastic processes, reaching accurate results even though the series come from a wide variety of models. Since the dynamic of the series may vary over the time, we adopt a fuzzy approach, thus enabling the procedures to locate each series into several clusters with different membership degrees. An extensive simulation study shows that the proposed methods outperform several alternative procedures. Weighted versions of the clustering algorithms are also presented and their advantages with respect to the original methods are discussed. Two specific applications involving economic time series illustrate the usefulness of the proposed approaches.

3.Ordinal time series analysis with the R package otsfeatures

Authors:Ángel López Oriona, José Antonio Vilar Fernández

Abstract: The 21st century has witnessed a growing interest in the analysis of time series data. Whereas most of the literature on the topic deals with real-valued time series, ordinal time series have typically received much less attention. However, the development of specific analytical tools for the latter objects has substantially increased in recent years. The R package otsfeatures attempts to provide a set of simple functions for analyzing ordinal time series. In particular, several commands allowing the extraction of well-known statistical features and the execution of inferential tasks are available for the user. The output of several functions can be employed to perform traditional machine learning tasks including clustering, classification or outlier detection. otsfeatures also incorporates two datasets of financial time series which were used in the literature for clustering purposes, as well as three interesting synthetic databases. The main properties of the package are described and its use is illustrated through several examples. Researchers from a broad variety of disciplines could benefit from the powerful tools provided by otsfeatures.

1.Balancing Simulation-based Inference for Conservative Posteriors

Authors:Arnaud Delaunoy, Benjamin Kurt Miller, Patrick Forré, Christoph Weniger, Gilles Louppe

Abstract: Conservative inference is a major concern in simulation-based inference. It has been shown that commonly used algorithms can produce overconfident posterior approximations. Balancing has empirically proven to be an effective way to mitigate this issue. However, its application remains limited to neural ratio estimation. In this work, we extend balancing to any algorithm that provides a posterior density. In particular, we introduce a balanced version of both neural posterior estimation and contrastive neural ratio estimation. We show empirically that the balanced versions tend to produce conservative posterior approximations on a wide variety of benchmarks. In addition, we provide an alternative interpretation of the balancing condition in terms of the $\chi^2$ divergence.

2.Plug-and-Play split Gibbs sampler: embedding deep generative priors in Bayesian inference

Authors:Florentin Coeurdoux, Nicolas Dobigeon, Pierre Chainais

Abstract: This paper introduces a stochastic plug-and-play (PnP) sampling algorithm that leverages variable splitting to efficiently sample from a posterior distribution. The algorithm based on split Gibbs sampling (SGS) draws inspiration from the alternating direction method of multipliers (ADMM). It divides the challenging task of posterior sampling into two simpler sampling problems. The first problem depends on the likelihood function, while the second is interpreted as a Bayesian denoising problem that can be readily carried out by a deep generative model. Specifically, for an illustrative purpose, the proposed method is implemented in this paper using state-of-the-art diffusion-based generative models. Akin to its deterministic PnP-based counterparts, the proposed method exhibits the great advantage of not requiring an explicit choice of the prior distribution, which is rather encoded into a pre-trained generative model. However, unlike optimization methods (e.g., PnP-ADMM) which generally provide only point estimates, the proposed approach allows conventional Bayesian estimators to be accompanied by confidence intervals at a reasonable additional computational cost. Experiments on commonly studied image processing problems illustrate the efficiency of the proposed sampling strategy. Its performance is compared to recent state-of-the-art optimization and sampling methods.

3.Convergence of Message Passing Graph Neural Networks with Generic Aggregation On Large Random Graphs

Authors:Matthieu Cordonnier, Nicolas Keriven, Nicolas Tremblay, Samuel Vaiter

Abstract: We study the convergence of message passing graph neural networks on random graph models to their continuous counterpart as the number of nodes tends to infinity. Until now, this convergence was only known for architectures with aggregation functions in the form of degree-normalized means. We extend such results to a very large class of aggregation functions, that encompasses all classically used message passing graph neural networks, such as attention-based mesage passing or max convolutional message passing on top of (degree-normalized) convolutional message passing. Under mild assumptions, we give non asymptotic bounds with high probability to quantify this convergence. Our main result is based on the McDiarmid inequality. Interestingly, we treat the case where the aggregation is a coordinate-wise maximum separately, at it necessitates a very different proof technique and yields a qualitatively different convergence rate.

1.Linear Convergence of Reshuffling Kaczmarz Methods With Sparse Constraints

Authors:Halyun Jeong, Deanna Needell

Abstract: The Kaczmarz method (KZ) and its variants, which are types of stochastic gradient descent (SGD) methods, have been extensively studied due to their simplicity and efficiency in solving linear equation systems. The iterative thresholding (IHT) method has gained popularity in various research fields, including compressed sensing or sparse linear regression, machine learning with additional structure, and optimization with nonconvex constraints. Recently, a hybrid method called Kaczmarz-based IHT (KZIHT) has been proposed, combining the benefits of both approaches, but its theoretical guarantees are missing. In this paper, we provide the first theoretical convergence guarantees for KZIHT by showing that it converges linearly to the solution of a system with sparsity constraints up to optimal statistical bias when the reshuffling data sampling scheme is used. We also propose the Kaczmarz with periodic thresholding (KZPT) method, which generalizes KZIHT by applying the thresholding operation for every certain number of KZ iterations and by employing two different types of step sizes. We establish a linear convergence guarantee for KZPT for randomly subsampled bounded orthonormal systems (BOS) and mean-zero isotropic sub-Gaussian random matrices, which are most commonly used models in compressed sensing, dimension reduction, matrix sketching, and many inverse problems in neural networks. Our analysis shows that KZPT with an optimal thresholding period outperforms KZIHT. To support our theory, we include several numerical experiments.

2.Hotelling Deflation on Large Symmetric Spiked Tensors

Authors:Mohamed El Amine Seddik, José Henrique de Morais Goulart, Maxime Guillaud

Abstract: This paper studies the deflation algorithm when applied to estimate a low-rank symmetric spike contained in a large tensor corrupted by additive Gaussian noise. Specifically, we provide a precise characterization of the large-dimensional performance of deflation in terms of the alignments of the vectors obtained by successive rank-1 approximation and of their estimated weights, assuming non-trivial (fixed) correlations among spike components. Our analysis allows an understanding of the deflation mechanism in the presence of noise and can be exploited for designing more efficient signal estimation methods.

3.Optimal Activation of Halting Multi-Armed Bandit Models

Authors:Wesley Cowan, Michael N. Katehakis, Sheldon M. Ross

Abstract: We study new types of dynamic allocation problems the {\sl Halting Bandit} models. As an application, we obtain new proofs for the classic Gittins index decomposition result and recent results of the authors in `Multi-armed bandits under general depreciation and commitment.'

1.Denoising Cosine Similarity: A Theory-Driven Approach for Efficient Representation Learning

Authors:Takumi Nakagawa, Yutaro Sanada, Hiroki Waida, Yuhui Zhang, Yuichiro Wada, Kōsaku Takanashi, Tomonori Yamada, Takafumi Kanamori

Abstract: Representation learning has been increasing its impact on the research and practice of machine learning, since it enables to learn representations that can apply to various downstream tasks efficiently. However, recent works pay little attention to the fact that real-world datasets used during the stage of representation learning are commonly contaminated by noise, which can degrade the quality of learned representations. This paper tackles the problem to learn robust representations against noise in a raw dataset. To this end, inspired by recent works on denoising and the success of the cosine-similarity-based objective functions in representation learning, we propose the denoising Cosine-Similarity (dCS) loss. The dCS loss is a modified cosine-similarity loss and incorporates a denoising property, which is supported by both our theoretical and empirical findings. To make the dCS loss implementable, we also construct the estimators of the dCS loss with statistical guarantees. Finally, we empirically show the efficiency of the dCS loss over the baseline objective functions in vision and speech domains.

2.Generative Modeling of Time-Dependent Densities via Optimal Transport and Projection Pursuit

Authors:Jonah Botvinick-Greenhouse, Yunan Yang, Romit Maulik

Abstract: Motivated by the computational difficulties incurred by popular deep learning algorithms for the generative modeling of temporal densities, we propose a cheap alternative which requires minimal hyperparameter tuning and scales favorably to high dimensional problems. In particular, we use a projection-based optimal transport solver [Meng et al., 2019] to join successive samples and subsequently use transport splines [Chewi et al., 2020] to interpolate the evolving density. When the sampling frequency is sufficiently high, the optimal maps are close to the identity and are thus computationally efficient to compute. Moreover, the training process is highly parallelizable as all optimal maps are independent and can thus be learned simultaneously. Finally, the approach is based solely on numerical linear algebra rather than minimizing a nonconvex objective function, allowing us to easily analyze and control the algorithm. We present several numerical experiments on both synthetic and real-world datasets to demonstrate the efficiency of our method. In particular, these experiments show that the proposed approach is highly competitive compared with state-of-the-art normalizing flows conditioned on time across a wide range of dimensionalities.

1.Estimating Joint Probability Distribution With Low-Rank Tensor Decomposition, Radon Transforms and Dictionaries

Authors:Pranava Singhal, Waqar Mirza, Ajit Rajwade, Karthik S. Gurumoorthy

Abstract: In this paper, we describe a method for estimating the joint probability density from data samples by assuming that the underlying distribution can be decomposed as a mixture of product densities with few mixture components. Prior works have used such a decomposition to estimate the joint density from lower-dimensional marginals, which can be estimated more reliably with the same number of samples. We combine two key ideas: dictionaries to represent 1-D densities, and random projections to estimate the joint distribution from 1-D marginals, explored separately in prior work. Our algorithm benefits from improved sample complexity over the previous dictionary-based approach by using 1-D marginals for reconstruction. We evaluate the performance of our method on estimating synthetic probability densities and compare it with the previous dictionary-based approach and Gaussian Mixture Models (GMMs). Our algorithm outperforms these other approaches in all the experimental settings.

2.Neural networks for geospatial data

Authors:Wentao Zhan, Abhirup Datta

Abstract: Analysis of geospatial data has traditionally been model-based, with a mean model, customarily specified as a linear regression on the covariates, and a covariance model, encoding the spatial dependence. We relax the strong assumption of linearity and propose embedding neural networks directly within the traditional geostatistical models to accommodate non-linear mean functions while retaining all other advantages including use of Gaussian Processes to explicitly model the spatial covariance, enabling inference on the covariate effect through the mean and on the spatial dependence through the covariance, and offering predictions at new locations via kriging. We propose NN-GLS, a new neural network estimation algorithm for the non-linear mean in GP models that explicitly accounts for the spatial covariance through generalized least squares (GLS), the same loss used in the linear case. We show that NN-GLS admits a representation as a special type of graph neural network (GNN). This connection facilitates use of standard neural network computational techniques for irregular geospatial data, enabling novel and scalable mini-batching, backpropagation, and kriging schemes. Theoretically, we show that NN-GLS will be consistent for irregularly observed spatially correlated data processes. To our knowledge this is the first asymptotic consistency result for any neural network algorithm for spatial data. We demonstrate the methodology through simulated and real datasets.

1.Fed-MIWAE: Federated Imputation of Incomplete Data via Deep Generative Models

Authors:Irene Balelli EPIONE, UCA, Aude Sportisse MAASAI, UCA,3iA Côte d'Azur, Francesco Cremonesi EPIONE, UCA, Pierre-Alexandre Mattei MAASAI, UCA,3iA Côte d'Azur, Marco Lorenzi EPIONE, UCA,3iA Côte d'Azur

Abstract: Federated learning allows for the training of machine learning models on multiple decentralized local datasets without requiring explicit data exchange. However, data pre-processing, including strategies for handling missing data, remains a major bottleneck in real-world federated learning deployment, and is typically performed locally. This approach may be biased, since the subpopulations locally observed at each center may not be representative of the overall one. To address this issue, this paper first proposes a more consistent approach to data standardization through a federated model. Additionally, we propose Fed-MIWAE, a federated version of the state-of-the-art imputation method MIWAE, a deep latent variable model for missing data imputation based on variational autoencoders. MIWAE has the great advantage of being easily trainable with classical federated aggregators. Furthermore, it is able to deal with MAR (Missing At Random) data, a more challenging missing-data mechanism than MCAR (Missing Completely At Random), where the missingness of a variable can depend on the observed ones. We evaluate our method on multi-modal medical imaging data and clinical scores from a simulated federated scenario with the ADNI dataset. We compare Fed-MIWAE with respect to classical imputation methods, either performed locally or in a centralized fashion. Fed-MIWAE allows to achieve imputation accuracy comparable with the best centralized method, even when local data distributions are highly heterogeneous. In addition, thanks to the variational nature of Fed-MIWAE, our method is designed to perform multiple imputation, allowing for the quantification of the imputation uncertainty in the federated scenario.

2.Long-term Forecasting with TiDE: Time-series Dense Encoder

Authors:Abhimanyu Das, Weihao Kong, Andrew Leach, Rajat Sen, Rose Yu

Abstract: Recent work has shown that simple linear models can outperform several Transformer based approaches in long term time-series forecasting. Motivated by this, we propose a Multi-layer Perceptron (MLP) based encoder-decoder model, Time-series Dense Encoder (TiDE), for long-term time-series forecasting that enjoys the simplicity and speed of linear models while also being able to handle covariates and non-linear dependencies. Theoretically, we prove that the simplest linear analogue of our model can achieve near optimal error rate for linear dynamical systems (LDS) under some assumptions. Empirically, we show that our method can match or outperform prior approaches on popular long-term time-series forecasting benchmarks while being 5-10x faster than the best Transformer based model.

1.Continuous time recurrent neural networks: overview and application to forecasting blood glucose in the intensive care unit

Authors:Oisin Fitzgerald, Oscar Perez-Concha, Blanca Gallego-Luxan, Alejandro Metke-Jimenez, Lachlan Rudd, Louisa Jorm

Abstract: Irregularly measured time series are common in many of the applied settings in which time series modelling is a key statistical tool, including medicine. This provides challenges in model choice, often necessitating imputation or similar strategies. Continuous time autoregressive recurrent neural networks (CTRNNs) are a deep learning model that account for irregular observations through incorporating continuous evolution of the hidden states between observations. This is achieved using a neural ordinary differential equation (ODE) or neural flow layer. In this manuscript, we give an overview of these models, including the varying architectures that have been proposed to account for issues such as ongoing medical interventions. Further, we demonstrate the application of these models to probabilistic forecasting of blood glucose in a critical care setting using electronic medical record and simulated data. The experiments confirm that addition of a neural ODE or neural flow layer generally improves the performance of autoregressive recurrent neural networks in the irregular measurement setting. However, several CTRNN architecture are outperformed by an autoregressive gradient boosted tree model (Catboost), with only a long short-term memory (LSTM) and neural ODE based architecture (ODE-LSTM) achieving comparable performance on probabilistic forecasting metrics such as the continuous ranked probability score (ODE-LSTM: 0.118$\pm$0.001; Catboost: 0.118$\pm$0.001), ignorance score (0.152$\pm$0.008; 0.149$\pm$0.002) and interval score (175$\pm$1; 176$\pm$1).

2.Wasserstein PAC-Bayes Learning: A Bridge Between Generalisation and Optimisation

Authors:Maxime Haddouche, Benjamin Guedj

Abstract: PAC-Bayes learning is an established framework to assess the generalisation ability of learning algorithm during the training phase. However, it remains challenging to know whether PAC-Bayes is useful to understand, before training, why the output of well-known algorithms generalise well. We positively answer this question by expanding the \emph{Wasserstein PAC-Bayes} framework, briefly introduced in \cite{amit2022ipm}. We provide new generalisation bounds exploiting geometric assumptions on the loss function. Using our framework, we prove, before any training, that the output of an algorithm from \citet{lambert2022variational} has a strong asymptotic generalisation ability. More precisely, we show that it is possible to incorporate optimisation results within a generalisation framework, building a bridge between PAC-Bayes and optimisation algorithms.

1.Understanding Overfitting in Adversarial Training in Kernel Regression

Authors:Teng Zhang, Kang Li

Abstract: Adversarial training and data augmentation with noise are widely adopted techniques to enhance the performance of neural networks. This paper investigates adversarial training and data augmentation with noise in the context of regularized regression in a reproducing kernel Hilbert space (RKHS). We establish the limiting formula for these techniques as the attack and noise size, as well as the regularization parameter, tend to zero. Based on this limiting formula, we analyze specific scenarios and demonstrate that, without appropriate regularization, these two methods may have larger generalization error and Lipschitz constant than standard kernel regression. However, by selecting the appropriate regularization parameter, these two methods can outperform standard kernel regression and achieve smaller generalization error and Lipschitz constant. These findings support the empirical observations that adversarial training can lead to overfitting, and appropriate regularization methods, such as early stopping, can alleviate this issue.

2.counterfactuals: An R Package for Counterfactual Explanation Methods

Authors:Susanne Dandl, Andreas Hofheinz, Martin Binder, Bernd Bischl, Giuseppe Casalicchio

Abstract: Counterfactual explanation methods provide information on how feature values of individual observations must be changed to obtain a desired prediction. Despite the increasing amount of proposed methods in research, only a few implementations exist whose interfaces and requirements vary widely. In this work, we introduce the counterfactuals R package, which provides a modular and unified R6-based interface for counterfactual explanation methods. We implemented three existing counterfactual explanation methods and propose some optional methodological extensions to generalize these methods to different scenarios and to make them more comparable. We explain the structure and workflow of the package using real use cases and show how to integrate additional counterfactual explanation methods into the package. In addition, we compared the implemented methods for a variety of models and datasets with regard to the quality of their counterfactual explanations and their runtime behavior.

3.Bayes classifier cannot be learned from noisy responses with unknown noise rates

Authors:Soham Bakshi, Subha Maity

Abstract: Training a classifier with noisy labels typically requires the learner to specify the distribution of label noise, which is often unknown in practice. Although there have been some recent attempts to relax that requirement, we show that the Bayes decision rule is unidentified in most classification problems with noisy labels. This suggests it is generally not possible to bypass/relax the requirement. In the special cases in which the Bayes decision rule is identified, we develop a simple algorithm to learn the Bayes decision rule, that does not require knowledge of the noise distribution.

1.Actually Sparse Variational Gaussian Processes

Authors:Harry Jake Cunningham, Daniel Augusto de Souza, So Takao, Mark van der Wilk, Marc Peter Deisenroth

Abstract: Gaussian processes (GPs) are typically criticised for their unfavourable scaling in both computational and memory requirements. For large datasets, sparse GPs reduce these demands by conditioning on a small set of inducing variables designed to summarise the data. In practice however, for large datasets requiring many inducing variables, such as low-lengthscale spatial data, even sparse GPs can become computationally expensive, limited by the number of inducing variables one can use. In this work, we propose a new class of inter-domain variational GP, constructed by projecting a GP onto a set of compactly supported B-spline basis functions. The key benefit of our approach is that the compact support of the B-spline basis functions admits the use of sparse linear algebra to significantly speed up matrix operations and drastically reduce the memory footprint. This allows us to very efficiently model fast-varying spatial phenomena with tens of thousands of inducing variables, where previous approaches failed.

2.Selecting Robust Features for Machine Learning Applications using Multidata Causal Discovery

Authors:Saranya Ganesh S., Tom Beucler, Frederick Iat-Hin Tam, Milton S. Gomez, Jakob Runge, Andreas Gerhardus

Abstract: Robust feature selection is vital for creating reliable and interpretable Machine Learning (ML) models. When designing statistical prediction models in cases where domain knowledge is limited and underlying interactions are unknown, choosing the optimal set of features is often difficult. To mitigate this issue, we introduce a Multidata (M) causal feature selection approach that simultaneously processes an ensemble of time series datasets and produces a single set of causal drivers. This approach uses the causal discovery algorithms PC1 or PCMCI that are implemented in the Tigramite Python package. These algorithms utilize conditional independence tests to infer parts of the causal graph. Our causal feature selection approach filters out causally-spurious links before passing the remaining causal features as inputs to ML models (Multiple linear regression, Random Forest) that predict the targets. We apply our framework to the statistical intensity prediction of Western Pacific Tropical Cyclones (TC), for which it is often difficult to accurately choose drivers and their dimensionality reduction (time lags, vertical levels, and area-averaging). Using more stringent significance thresholds in the conditional independence tests helps eliminate spurious causal relationships, thus helping the ML model generalize better to unseen TC cases. M-PC1 with a reduced number of features outperforms M-PCMCI, non-causal ML, and other feature selection methods (lagged correlation, random), even slightly outperforming feature selection based on eXplainable Artificial Intelligence. The optimal causal drivers obtained from our causal feature selection help improve our understanding of underlying relationships and suggest new potential drivers of TC intensification.

1.Approximation of Nonlinear Functionals Using Deep ReLU Networks

Authors:Linhao Song, Jun Fan, Di-Rong Chen, Ding-Xuan Zhou

Abstract: In recent years, functional neural networks have been proposed and studied in order to approximate nonlinear continuous functionals defined on $L^p([-1, 1]^s)$ for integers $s\ge1$ and $1\le p<\infty$. However, their theoretical properties are largely unknown beyond universality of approximation or the existing analysis does not apply to the rectified linear unit (ReLU) activation function. To fill in this void, we investigate here the approximation power of functional deep neural networks associated with the ReLU activation function by constructing a continuous piecewise linear interpolation under a simple triangulation. In addition, we establish rates of approximation of the proposed functional deep ReLU networks under mild regularity conditions. Finally, our study may also shed some light on the understanding of functional data learning algorithms.

2.Reflected Diffusion Models

Authors:Aaron Lou, Stefano Ermon

Abstract: Score-based diffusion models learn to reverse a stochastic differential equation that maps data to noise. However, for complex tasks, numerical error can compound and result in highly unnatural samples. Previous work mitigates this drift with thresholding, which projects to the natural data domain (such as pixel space for images) after each diffusion step, but this leads to a mismatch between the training and generative processes. To incorporate data constraints in a principled manner, we present Reflected Diffusion Models, which instead reverse a reflected stochastic differential equation evolving on the support of the data. Our approach learns the perturbed score function through a generalize score matching loss and extends key components of standard diffusion models including diffusion guidance, likelihood-based training, and ODE sampling. We also bridge the theoretical gap with thresholding: such schemes are just discretizations of reflected SDEs. On standard image benchmarks, our method is competitive with or surpasses the state of the art and, for classifier-free guidance, our approach enables fast exact sampling with ODEs and produces more faithful samples under high guidance weight.