Machine Learning (cs.LG)

Abstract: Deep learning has achieved significant improvements in accuracy and has been applied to various fields. With the spread of deep learning, a new problem has also emerged; deep learning models can sometimes have undesirable information from an ethical standpoint. This problem must be resolved if deep learning is to make sensitive decisions such as hiring and prison sentencing. Machine unlearning (MU) is the research area that responds to such demands. MU aims at forgetting about undesirable training data from a trained deep learning model. A naive MU approach is to re-train the whole model with the training data from which the undesirable data has been removed. However, re-training the whole model can take a huge amount of time and consumes significant computer resources. To make MU even more practical, a simple-yet-effective MU method is required. In this paper, we propose a one-shot MU method, which does not need additional training. To design one-shot MU, we add noise to the model parameters that are sensitive to undesirable information. In our proposed method, we use the Fisher information matrix (FIM) to estimate the sensitive model parameters. Training data were usually used to evaluate the FIM in existing methods. In contrast, we avoid the need to retain the training data for calculating the FIM by using class-specific synthetic signals called mnemonic code. Extensive experiments using artificial and natural datasets demonstrate that our method outperforms the existing methods.

Abstract: We consider solving partial differential equations (PDEs) with Fourier neural operators (FNOs), which operate in the frequency domain. Since the laws of physics do not depend on the coordinate system used to describe them, it is desirable to encode such symmetries in the neural operator architecture for better performance and easier learning. While encoding symmetries in the physical domain using group theory has been studied extensively, how to capture symmetries in the frequency domain is under-explored. In this work, we extend group convolutions to the frequency domain and design Fourier layers that are equivariant to rotations, translations, and reflections by leveraging the equivariance property of the Fourier transform. The resulting $G$-FNO architecture generalizes well across input resolutions and performs well in settings with varying levels of symmetry. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Abstract: Federated learning (FL) is a distributed paradigm that coordinates massive local clients to collaboratively train a global model via stage-wise local training processes on the heterogeneous dataset. Previous works have implicitly studied that FL suffers from the ``client-drift'' problem, which is caused by the inconsistent optimum across local clients. However, till now it still lacks solid theoretical analysis to explain the impact of this local inconsistency. To alleviate the negative impact of the ``client drift'' and explore its substance in FL, in this paper, we first design an efficient FL algorithm \textit{FedInit}, which allows employing the personalized relaxed initialization state at the beginning of each local training stage. Specifically, \textit{FedInit} initializes the local state by moving away from the current global state towards the reverse direction of the latest local state. This relaxed initialization helps to revise the local divergence and enhance the local consistency level. Moreover, to further understand how inconsistency disrupts performance in FL, we introduce the excess risk analysis and study the divergence term to investigate the test error of the proposed \textit{FedInit} method. Our studies show that optimization error is not sensitive to this local inconsistency, while it mainly affects the generalization error bound in \textit{FedInit}. Extensive experiments are conducted to validate this conclusion. Our proposed \textit{FedInit} could achieve state-of-the-art~(SOTA) results compared to several advanced benchmarks without any additional costs. Meanwhile, stage-wise relaxed initialization could also be incorporated into the current advanced algorithms to achieve higher performance in the FL paradigm.

Abstract: Ridges play a vital role in accurately approximating the underlying structure of manifolds. In this paper, we explore the ridge's variation by applying a concave nonlinear transformation to the density function. Through the derivation of the Hessian matrix, we observe that nonlinear transformations yield a rank-one modification of the Hessian matrix. Leveraging the variational properties of eigenvalue problems, we establish a partial order inclusion relationship among the corresponding ridges. We intuitively discover that the transformation can lead to improved estimation of the tangent space via rank-one modification of the Hessian matrix. To validate our theories, we conduct extensive numerical experiments on synthetic and real-world datasets that demonstrate the superiority of the ridges obtained from our transformed approach in approximating the underlying truth manifold compared to other manifold fitting algorithms.

Abstract: Offline reinforcement learning (RL) seeks to derive an effective control policy from previously collected data. To circumvent errors due to inadequate data coverage, behavior-regularized methods optimize the control policy while concurrently minimizing deviation from the data collection policy. Nevertheless, these methods often exhibit subpar practical performance, particularly when the offline dataset is collected by sub-optimal policies. In this paper, we propose a novel algorithm employing in-sample policy iteration that substantially enhances behavior-regularized methods in offline RL. The core insight is that by continuously refining the policy used for behavior regularization, in-sample policy iteration gradually improves itself while implicitly avoids querying out-of-sample actions to avert catastrophic learning failures. Our theoretical analysis verifies its ability to learn the in-sample optimal policy, exclusively utilizing actions well-covered by the dataset. Moreover, we propose competitive policy improvement, a technique applying two competitive policies, both of which are trained by iteratively improving over the best competitor. We show that this simple yet potent technique significantly enhances learning efficiency when function approximation is applied. Lastly, experimental results on the D4RL benchmark indicate that our algorithm outperforms previous state-of-the-art methods in most tasks.

Abstract: In reinforcement learning (RL), key components of many algorithms are the exploration strategy and replay buffer. These strategies regulate what environment data is collected and trained on and have been extensively studied in the RL literature. In this paper, we investigate the impact of these components in the context of generalisation in multi-task RL. We investigate the hypothesis that collecting and training on more diverse data from the training environment will improve zero-shot generalisation to new environments/tasks. We motivate mathematically and show empirically that generalisation to states that are "reachable" during training is improved by increasing the diversity of transitions in the replay buffer. Furthermore, we show empirically that this same strategy also shows improvement for generalisation to similar but "unreachable" states and could be due to improved generalisation of latent representations.

Abstract: Hyperparameter optimization, also known as hyperparameter tuning, is a widely recognized technique for improving model performance. Regrettably, when training private ML models, many practitioners often overlook the privacy risks associated with hyperparameter optimization, which could potentially expose sensitive information about the underlying dataset. Currently, the sole existing approach to allow privacy-preserving hyperparameter optimization is to uniformly and randomly select hyperparameters for a number of runs, subsequently reporting the best-performing hyperparameter. In contrast, in non-private settings, practitioners commonly utilize "adaptive" hyperparameter optimization methods such as Gaussian process-based optimization, which select the next candidate based on information gathered from previous outputs. This substantial contrast between private and non-private hyperparameter optimization underscores a critical concern. In our paper, we introduce DP-HyPO, a pioneering framework for "adaptive" private hyperparameter optimization, aiming to bridge the gap between private and non-private hyperparameter optimization. To accomplish this, we provide a comprehensive differential privacy analysis of our framework. Furthermore, we empirically demonstrate the effectiveness of DP-HyPO on a diverse set of real-world and synthetic datasets.

Abstract: The capacity to address counterfactual "what if" inquiries is crucial for understanding and making use of causal influences. Traditional counterfactual inference usually assumes a structural causal model is available. However, in practice, such a causal model is often unknown and may not be identifiable. This paper aims to perform reliable counterfactual inference based on the (learned) qualitative causal structure and observational data, without a given causal model or even directly estimating conditional distributions. We re-cast counterfactual reasoning as an extended quantile regression problem using neural networks. The approach is statistically more efficient than existing ones, and further makes it possible to develop the generalization ability of the estimated counterfactual outcome to unseen data and provide an upper bound on the generalization error. Experiment results on multiple datasets strongly support our theoretical claims.

Abstract: As Graph Neural Networks (GNNs) have been widely used in real-world applications, model explanations are required not only by users but also by legal regulations. However, simultaneously achieving high fidelity and low computational costs in generating explanations has been a challenge for current methods. In this work, we propose a framework of GNN explanation named LeArn Removal-based Attribution (LARA) to address this problem. Specifically, we introduce removal-based attribution and demonstrate its substantiated link to interpretability fidelity theoretically and experimentally. The explainer in LARA learns to generate removal-based attribution which enables providing explanations with high fidelity. A strategy of subgraph sampling is designed in LARA to improve the scalability of the training process. In the deployment, LARA can efficiently generate the explanation through a feed-forward pass. We benchmark our approach with other state-of-the-art GNN explanation methods on six datasets. Results highlight the effectiveness of our framework regarding both efficiency and fidelity. In particular, LARA is 3.5 times faster and achieves higher fidelity than the state-of-the-art method on the large dataset ogbn-arxiv (more than 160K nodes and 1M edges), showing its great potential in real-world applications. Our source code is available at https://anonymous.4open.science/r/LARA-10D8/README.md.

Abstract: In collaborative learning with streaming data, nodes (e.g., organizations) jointly and continuously learn a machine learning (ML) model by sharing the latest model updates computed from their latest streaming data. For the more resourceful nodes to be willing to share their model updates, they need to be fairly incentivized. This paper explores an incentive design that guarantees fairness so that nodes receive rewards commensurate to their contributions. Our approach leverages an explore-then-exploit formulation to estimate the nodes' contributions (i.e., exploration) for realizing our theoretically guaranteed fair incentives (i.e., exploitation). However, we observe a "rich get richer" phenomenon arising from the existing approaches to guarantee fairness and it discourages the participation of the less resourceful nodes. To remedy this, we additionally preserve asymptotic equality, i.e., less resourceful nodes achieve equal performance eventually to the more resourceful/"rich" nodes. We empirically demonstrate in two settings with real-world streaming data: federated online incremental learning and federated reinforcement learning, that our proposed approach outperforms existing baselines in fairness and learning performance while remaining competitive in preserving equality.

Abstract: The usability of Reinforcement Learning is restricted by the large computation times it requires. Curriculum Reinforcement Learning speeds up learning by defining a helpful order in which an agent encounters tasks, i.e. from simple to hard. Curricula based on Absolute Learning Progress (ALP) have proven successful in different environments, but waste computation on repeating already learned behaviour in new tasks. We solve this problem by introducing a new regularization method based on Self-Paced (Deep) Learning, called Self-Paced Absolute Learning Progress (SPALP). We evaluate our method in three different environments. Our method achieves performance comparable to original ALP in all cases, and reaches it quicker than ALP in two of them. We illustrate possibilities to further improve the efficiency and performance of SPALP.

Abstract: In the realm of EEG decoding, enhancing the performance of artificial neural networks (ANNs) carries significant potential. This study introduces a novel approach, termed "weight freezing", that is anchored on the principles of ANN regularization and neuroscience prior knowledge. The concept of weight freezing revolves around the idea of reducing certain neurons' influence on the decision-making process for a specific EEG task by freezing specific weights in the fully connected layer during the backpropagation process. This is actualized through the use of a mask matrix and a threshold to determine the proportion of weights to be frozen during backpropagation. Moreover, by setting the masked weights to zero, weight freezing can not only realize sparse connections in networks with a fully connected layer as the classifier but also function as an efficacious regularization method for fully connected layers. Through experiments involving three distinct ANN architectures and three widely recognized EEG datasets, we validate the potency of weight freezing. Our method significantly surpasses previous peak performances in classification accuracy across all examined datasets. Supplementary control experiments offer insights into performance differences pre and post weight freezing implementation and scrutinize the influence of the threshold in the weight freezing process. Our study underscores the superior efficacy of weight freezing compared to traditional fully connected networks for EEG feature classification tasks. With its proven effectiveness, this innovative approach holds substantial promise for contributing to future strides in EEG decoding research.

Abstract: Deep-learning techniques, particularly the transformer model, have shown great potential in enhancing the prediction performance of longitudinal health records. While previous methods have mainly focused on fixed-time risk prediction, time-to-event prediction (also known as survival analysis) is often more appropriate for clinical scenarios. Here, we present a novel deep-learning architecture we named STRAFE, a generalizable survival analysis transformer-based architecture for electronic health records. The performance of STRAFE was evaluated using a real-world claim dataset of over 130,000 individuals with stage 3 chronic kidney disease (CKD) and was found to outperform other time-to-event prediction algorithms in predicting the exact time of deterioration to stage 5. Additionally, STRAFE was found to outperform binary outcome algorithms in predicting fixed-time risk, possibly due to its ability to train on censored data. We show that STRAFE predictions can improve the positive predictive value of high-risk patients by 3-fold, demonstrating possible usage to improve targeting for intervention programs. Finally, we suggest a novel visualization approach to predictions on a per-patient basis. In conclusion, STRAFE is a cutting-edge time-to-event prediction algorithm that has the potential to enhance risk predictions in large claims datasets.

Abstract: Causal discovery from interventional data is an important problem, where the task is to design an interventional strategy that learns the hidden ground truth causal graph $G(V,E)$ on $|V| = n$ nodes while minimizing the number of performed interventions. Most prior interventional strategies broadly fall into two categories: non-adaptive and adaptive. Non-adaptive strategies decide on a single fixed set of interventions to be performed while adaptive strategies can decide on which nodes to intervene on sequentially based on past interventions. While adaptive algorithms may use exponentially fewer interventions than their non-adaptive counterparts, there are practical concerns that constrain the amount of adaptivity allowed. Motivated by this trade-off, we study the problem of $r$-adaptivity, where the algorithm designer recovers the causal graph under a total of $r$ sequential rounds whilst trying to minimize the total number of interventions. For this problem, we provide a $r$-adaptive algorithm that achieves $O(\min\{r,\log n\} \cdot n^{1/\min\{r,\log n\}})$ approximation with respect to the verification number, a well-known lower bound for adaptive algorithms. Furthermore, for every $r$, we show that our approximation is tight. Our definition of $r$-adaptivity interpolates nicely between the non-adaptive ($r=1$) and fully adaptive ($r=n$) settings where our approximation simplifies to $O(n)$ and $O(\log n)$ respectively, matching the best-known approximation guarantees for both extremes. Our results also extend naturally to the bounded size interventions.

Abstract: In the field of document forensics, ink analysis plays a crucial role in determining the authenticity of legal and historic documents and detecting forgery. Visual examination alone is insufficient for distinguishing visually similar inks, necessitating the use of advanced scientific techniques. This paper proposes an ink analysis technique based on hyperspectral imaging, which enables the examination of documents in hundreds of narrowly spaced spectral bands, revealing hidden details. The main objective of this study is to identify the number of distinct inks used in a document. Three clustering algorithms, namely k-means, Agglomerative, and c-means, are employed to estimate the number of inks present. The methodology involves data extraction, ink pixel segmentation, and ink number determination. The results demonstrate the effectiveness of the proposed technique in identifying ink clusters and distinguishing between different inks. The analysis of a hyperspectral cube dataset reveals variations in spectral reflectance across different bands and distinct spectral responses among the 12 lines, indicating the presence of multiple inks. The clustering algorithms successfully identify ink clusters, with k-means clustering showing superior classification performance. These findings contribute to the development of reliable methodologies for ink analysis using hyperspectral imaging, enhancing the

Abstract: Neural network (NN) compression via techniques such as pruning, quantization requires setting compression hyperparameters (e.g., number of channels to be pruned, bitwidths for quantization) for each layer either manually or via neural architecture search (NAS) which can be computationally expensive. We address this problem by providing an end-to-end technique that optimizes for model's Floating Point Operations (FLOPs) or for on-device latency via a novel $\frac{\ell_1}{\ell_2}$ latency surrogate. Our algorithm is versatile and can be used with many popular compression methods including pruning, low-rank factorization, and quantization. Crucially, it is fast and runs in almost the same amount of time as single model training; which is a significant training speed-up over standard NAS methods. For BERT compression on GLUE fine-tuning tasks, we achieve $50\%$ reduction in FLOPs with only $1\%$ drop in performance. For compressing MobileNetV3 on ImageNet-1K, we achieve $15\%$ reduction in FLOPs, and $11\%$ reduction in on-device latency without drop in accuracy, while still requiring $3\times$ less training compute than SOTA compression techniques. Finally, for transfer learning on smaller datasets, our technique identifies $1.2\times$-$1.4\times$ cheaper architectures than standard MobileNetV3, EfficientNet suite of architectures at almost the same training cost and accuracy.

Abstract: Histograms are among the most popular methods used in exploratory analysis to summarize univariate distributions. In particular, irregular histograms are good non-parametric density estimators that require very few parameters: the number of bins with their lengths and frequencies. Many approaches have been proposed in the literature to infer these parameters, either assuming hypotheses about the underlying data distributions or exploiting a model selection approach. In this paper, we focus on the G-Enum histogram method, which exploits the Minimum Description Length (MDL) principle to build histograms without any user parameter and achieves state-of-the art performance w.r.t accuracy; parsimony and computation time. We investigate on the limits of this method in the case of outliers or heavy-tailed distributions. We suggest a two-level heuristic to deal with such cases. The first level exploits a logarithmic transformation of the data to split the data set into a list of data subsets with a controlled range of values. The second level builds a sub-histogram for each data subset and aggregates them to obtain a complete histogram. Extensive experiments show the benefits of the approach.

Abstract: Previous work on learning physical systems from data has focused on high-resolution grid-structured measurements. However, real-world knowledge of such systems (e.g. weather data) relies on sparsely scattered measuring stations. In this paper, we introduce a novel simulated benchmark dataset, DynaBench, for learning dynamical systems directly from sparsely scattered data without prior knowledge of the equations. The dataset focuses on predicting the evolution of a dynamical system from low-resolution, unstructured measurements. We simulate six different partial differential equations covering a variety of physical systems commonly used in the literature and evaluate several machine learning models, including traditional graph neural networks and point cloud processing models, with the task of predicting the evolution of the system. The proposed benchmark dataset is expected to advance the state of art as an out-of-the-box easy-to-use tool for evaluating models in a setting where only unstructured low-resolution observations are available. The benchmark is available at https://anonymous.4open.science/r/code-2022-dynabench/.

Abstract: For reinforcement learning systems to be widely adopted, their users must understand and trust them. We present a theoretical analysis of explaining reinforcement learning using Shapley values, following a principled approach from game theory for identifying the contribution of individual players to the outcome of a cooperative game. We call this general framework Shapley Values for Explaining Reinforcement Learning (SVERL). Our analysis exposes the limitations of earlier uses of Shapley values in reinforcement learning. We then develop an approach that uses Shapley values to explain agent performance. In a variety of domains, SVERL produces meaningful explanations that match and supplement human intuition.

Abstract: Motivation: Despite advances in the computational analysis of high-throughput molecular profiling assays (e.g. transcriptomics), a dichotomy exists between methods that are simple and interpretable, and ones that are complex but with lower degree of interpretability. Furthermore, very few methods deal with trying to translate interpretability in biologically relevant terms, such as known pathway cascades. Biological pathways reflecting signalling events or metabolic conversions are Small improvements or modifications of existing algorithms will generally not be suitable, unless novel biological results have been predicted and verified. Determining which pathways are implicated in disease and incorporating such pathway data as prior knowledge may enhance predictive modelling and personalised strategies for diagnosis, treatment and prevention of disease. Results: We propose a novel prior-knowledge-based deep auto-encoding framework, PAAE, together with its accompanying generative variant, PAVAE, for RNA-seq data in cancer. Through comprehensive comparisons among various learning models, we show that, despite having access to a smaller set of features, our PAAE and PAVAE models achieve better out-of-set reconstruction results compared to common methodologies. Furthermore, we compare our model with equivalent baselines on a classification task and show that they achieve better results than models which have access to the full input gene set. Another result is that using vanilla variational frameworks might negatively impact both reconstruction outputs as well as classification performance. Finally, our work directly contributes by providing comprehensive interpretability analyses on our models on top of improving prognostication for translational medicine.

Abstract: The goal of this paper is to revisit Kernel Principal Component Analysis (KPCA) through dualization of a difference of convex functions. This allows to naturally extend KPCA to multiple objective functions and leads to efficient gradient-based algorithms avoiding the expensive SVD of the Gram matrix. Particularly, we consider objective functions that can be written as Moreau envelopes, demonstrating how to promote robustness and sparsity within the same framework. The proposed method is evaluated on synthetic and real-world benchmarks, showing significant speedup in KPCA training time as well as highlighting the benefits in terms of robustness and sparsity.

Abstract: We investigate novel random graph embeddings that can be computed in expected polynomial time and that are able to distinguish all non-isomorphic graphs in expectation. Previous graph embeddings have limited expressiveness and either cannot distinguish all graphs or cannot be computed efficiently for every graph. To be able to approximate arbitrary functions on graphs, we are interested in efficient alternatives that become arbitrarily expressive with increasing resources. Our approach is based on Lov\'asz' characterisation of graph isomorphism through an infinite dimensional vector of homomorphism counts. Our empirical evaluation shows competitive results on several benchmark graph learning tasks.

Abstract: Real-world optimisation problems often feature complex combinations of (1) diverse constraints, (2) discrete and mixed spaces, and are (3) highly parallelisable. (4) There are also cases where the objective function cannot be queried if unknown constraints are not satisfied, e.g. in drug discovery, safety on animal experiments (unknown constraints) must be established before human clinical trials (querying objective function) may proceed. However, most existing works target each of the above three problems in isolation and do not consider (4) unknown constraints with query rejection. For problems with diverse constraints and/or unconventional input spaces, it is difficult to apply these techniques as they are often mutually incompatible. We propose cSOBER, a domain-agnostic prudent parallel active sampler for Bayesian optimisation, based on SOBER of Adachi et al. (2023). We consider infeasibility under unknown constraints as a type of integration error that we can estimate. We propose a theoretically-driven approach that propagates such error as a tolerance in the quadrature precision that automatically balances exploitation and exploration with the expected rejection rate. Moreover, our method flexibly accommodates diverse constraints and/or discrete and mixed spaces via adaptive tolerance, including conventional zero-risk cases. We show that cSOBER outperforms competitive baselines on diverse real-world blackbox-constrained problems, including safety-constrained drug discovery, and human-relationship-aware team optimisation over graph-structured space.

Abstract: Robust Markov Decision Processes (RMDPs) provide a framework for sequential decision-making that is robust to perturbations on the transition kernel. However, robust reinforcement learning (RL) approaches in RMDPs do not scale well to realistic online settings with high-dimensional domains. By characterizing the adversarial kernel in RMDPs, we propose a novel approach for online robust RL that approximates the adversarial kernel and uses a standard (non-robust) RL algorithm to learn a robust policy. Notably, our approach can be applied on top of any underlying RL algorithm, enabling easy scaling to high-dimensional domains. Experiments in classic control tasks, MinAtar and DeepMind Control Suite demonstrate the effectiveness and the applicability of our method.

Abstract: Recent years have seen a growing interest in accelerating optimization algorithms with machine-learned predictions. Sakaue and Oki (NeurIPS 2022) have developed a general framework that warm-starts the L-convex function minimization method with predictions, revealing the idea's usefulness for various discrete optimization problems. In this paper, we present a framework for using predictions to accelerate M-convex function minimization, thus complementing previous research and extending the range of discrete optimization algorithms that can benefit from predictions. Our framework is particularly effective for an important subclass called laminar convex minimization, which appears in many operations research applications. Our methods can improve time complexity bounds upon the best worst-case results by using predictions and even have potential to go beyond a lower-bound result.

Abstract: Learning in MDPs with highly complex state representations is currently possible due to multiple advancements in reinforcement learning algorithm design. However, this incline in complexity, and furthermore the increase in the dimensions of the observation came at the cost of volatility that can be taken advantage of via adversarial attacks (i.e. moving along worst-case directions in the observation space). To solve this policy instability problem we propose a novel method to detect the presence of these non-robust directions via local quadratic approximation of the deep neural policy loss. Our method provides a theoretical basis for the fundamental cut-off between safe observations and adversarial observations. Furthermore, our technique is computationally efficient, and does not depend on the methods used to produce the worst-case directions. We conduct extensive experiments in the Arcade Learning Environment with several different adversarial attack techniques. Most significantly, we demonstrate the effectiveness of our approach even in the setting where non-robust directions are explicitly optimized to circumvent our proposed method.

Abstract: Federated learning (FL) enhances data privacy with collaborative in-situ training on decentralized clients. Nevertheless, FL encounters challenges due to non-independent and identically distributed (non-i.i.d) data, leading to potential performance degradation and hindered convergence. While prior studies predominantly addressed the issue of skewed label distribution, our research addresses a crucial yet frequently overlooked problem known as multi-domain FL. In this scenario, clients' data originate from diverse domains with distinct feature distributions, as opposed to label distributions. To address the multi-domain problem in FL, we propose a novel method called Federated learning Without normalizations (FedWon). FedWon draws inspiration from the observation that batch normalization (BN) faces challenges in effectively modeling the statistics of multiple domains, while alternative normalization techniques possess their own limitations. In order to address these issues, FedWon eliminates all normalizations in FL and reparameterizes convolution layers with scaled weight standardization. Through comprehensive experimentation on four datasets and four models, our results demonstrate that FedWon surpasses both FedAvg and the current state-of-the-art method (FedBN) across all experimental setups, achieving notable improvements of over 10% in certain domains. Furthermore, FedWon is versatile for both cross-silo and cross-device FL, exhibiting strong performance even with a batch size as small as 1, thereby catering to resource-constrained devices. Additionally, FedWon effectively tackles the challenge of skewed label distribution.

Abstract: Although widely explored, time series modeling continues to encounter significant challenges when confronted with real-world data. We propose a novel modeling approach leveraging Implicit Neural Representations (INR). This approach enables us to effectively capture the continuous aspect of time series and provides a natural solution to recurring modeling issues such as handling missing data, dealing with irregular sampling, or unaligned observations from multiple sensors. By introducing conditional modulation of INR parameters and leveraging meta-learning techniques, we address the issue of generalization to both unseen samples and time window shifts. Through extensive experimentation, our model demonstrates state-of-the-art performance in forecasting and imputation tasks, while exhibiting flexibility in handling a wide range of challenging scenarios that competing models cannot.

Abstract: Deep Learning methods have seen a wide range of successful applications across different industries. Up until now, applications to physical simulations such as CFD (Computational Fluid Dynamics), have been limited to simple test-cases of minor industrial relevance. This paper demonstrates the development of a novel deep learning framework for real-time predictions of the impact of manufacturing and build variations on the overall performance of axial compressors in gas turbines, with a focus on tip clearance variations. The associated scatter in efficiency can significantly increase the $CO_2$ emissions, thus being of great industrial and environmental relevance. The proposed \textit{C(NN)FD} architecture achieves in real-time accuracy comparable to the CFD benchmark. Predicting the flow field and using it to calculate the corresponding overall performance renders the methodology generalisable, while filtering only relevant parts of the CFD solution makes the methodology scalable to industrial applications.

Abstract: Combinatorial optimization problems require an exhaustive search to find the optimal solution. A convenient approach to solving combinatorial optimization tasks in the form of Mixed Integer Linear Programs is Branch-and-Bound. Branch-and-Bound solver splits a task into two parts dividing the domain of an integer variable, then it solves them recursively, producing a tree of nested sub-tasks. The efficiency of the solver depends on the branchning heuristic used to select a variable for splitting. In the present work, we propose a reinforcement learning method that can efficiently learn the branching heuristic. We view the variable selection task as a tree Markov Decision Process, prove that the Bellman operator adapted for the tree Markov Decision Process is contracting in mean, and propose a modified learning objective for the reinforcement learning agent. Our agent requires less training data and produces smaller trees compared to previous reinforcement learning methods.

Abstract: The rapid urbanization trend in most developing countries including India is creating a plethora of civic concerns such as loss of green space, degradation of environmental health, clean water availability, air pollution, traffic congestion leading to delays in vehicular transportation, etc. Transportation and network modeling through transportation indices have been widely used to understand transportation problems in the recent past. This necessitates predicting transportation indices to facilitate sustainable urban planning and traffic management. Recent advancements in deep learning research, in particular, Generative Adversarial Networks (GANs), and their modifications in spatial data analysis such as CityGAN, Conditional GAN, and MetroGAN have enabled urban planners to simulate hyper-realistic urban patterns. These synthetic urban universes mimic global urban patterns and evaluating their landscape structures through spatial pattern analysis can aid in comprehending landscape dynamics, thereby enhancing sustainable urban planning. This research addresses several challenges in predicting the urban transportation index for small and medium-sized Indian cities. A hybrid framework based on Kernel Ridge Regression (KRR) and CityGAN is introduced to predict transportation index using spatial indicators of human settlement patterns. This paper establishes a relationship between the transportation index and human settlement indicators and models it using KRR for the selected 503 Indian cities. The proposed hybrid pipeline, we call it RidgeGAN model, can evaluate the sustainability of urban sprawl associated with infrastructure development and transportation systems in sprawling cities. Experimental results show that the two-step pipeline approach outperforms existing benchmarks based on spatial and statistical measures.

Abstract: Including human analysis has the potential to positively affect the robustness of Deep Neural Networks and is relatively unexplored in the Adversarial Machine Learning literature. Neural network visual explanation maps have been shown to be prone to adversarial attacks. Further research is needed in order to select robust visualizations of explanations for the image analyst to evaluate a given model. These factors greatly impact Human-In-The-Loop (HITL) evaluation tools due to their reliance on adversarial images, including explanation maps and measurements of robustness. We believe models of human visual attention may improve interpretability and robustness of human-machine imagery analysis systems. Our challenge remains, how can HITL evaluation be robust in this adversarial landscape?

Abstract: Graph neural networks (GNNs) have recently become the standard approach for learning with graph-structured data. Prior work has shed light into their potential, but also their limitations. Unfortunately, it was shown that standard GNNs are limited in their expressive power. These models are no more powerful than the 1-dimensional Weisfeiler-Leman (1-WL) algorithm in terms of distinguishing non-isomorphic graphs. In this paper, we propose Path Neural Networks (PathNNs), a model that updates node representations by aggregating paths emanating from nodes. We derive three different variants of the PathNN model that aggregate single shortest paths, all shortest paths and all simple paths of length up to K. We prove that two of these variants are strictly more powerful than the 1-WL algorithm, and we experimentally validate our theoretical results. We find that PathNNs can distinguish pairs of non-isomorphic graphs that are indistinguishable by 1-WL, while our most expressive PathNN variant can even distinguish between 3-WL indistinguishable graphs. The different PathNN variants are also evaluated on graph classification and graph regression datasets, where in most cases, they outperform the baseline methods.

Abstract: Bayesian state and parameter estimation have been automated effectively in the literature, however, this has not yet been the case for model comparison, which therefore still requires error-prone and time-consuming manual derivations. As a result, model comparison is often overlooked and ignored, despite its importance. This paper efficiently automates Bayesian model averaging, selection, and combination by message passing on a Forney-style factor graph with a custom mixture node. Parameter and state inference, and model comparison can then be executed simultaneously using message passing with scale factors. This approach shortens the model design cycle and allows for the straightforward extension to hierarchical and temporal model priors to accommodate for modeling complicated time-varying processes.

Abstract: The timely detection of anomalies is essential in the telecom domain as it facilitates the identification and characterization of irregular patterns, abnormal behaviors, and network anomalies, contributing to enhanced service quality and operational efficiency. Precisely forecasting and eliminating predictable time series patterns constitutes a vital component of time series anomaly detection. While the state-of-the-art methods aim to maximize forecasting accuracy, the computational performance takes a hit. In a system composed of a large number of time series variables, e.g., cell Key Performance Indicators (KPIs), the time and space complexity of the forecasting employed is of crucial importance. Quartile-Based Seasonality Decomposition (QBSD) is a live forecasting method proposed in this paper to make an optimal trade-off between computational complexity and forecasting accuracy. This paper compares the performance of QBSD to the state-of-the-art forecasting methods and their applicability to practical anomaly detection. To demonstrate the efficacy of the proposed solution, experimental evaluation was conducted using publicly available datasets as well as a telecom KPI dataset.

Abstract: In spite of the large literature on reinforcement learning (RL) algorithms for partially observable Markov decision processes (POMDPs), a complete theoretical understanding is still lacking. In a partially observable setting, the history of data available to the agent increases over time so most practical algorithms either truncate the history to a finite window or compress it using a recurrent neural network leading to an agent state that is non-Markovian. In this paper, it is shown that in spite of the lack of the Markov property, recurrent Q-learning (RQL) converges in the tabular setting. Moreover, it is shown that the quality of the converged limit depends on the quality of the representation which is quantified in terms of what is known as an approximate information state (AIS). Based on this characterization of the approximation error, a variant of RQL with AIS losses is presented. This variant performs better than a strong baseline for RQL that does not use AIS losses. It is demonstrated that there is a strong correlation between the performance of RQL over time and the loss associated with the AIS representation.

Abstract: We study a structured multi-agent multi-armed bandit (MAMAB) problem in a dynamic environment. A graph reflects the information-sharing structure among agents, and the arms' reward distributions are piecewise-stationary with several unknown change points. The agents face the identical piecewise-stationary MAB problem. The goal is to develop a decision-making policy for the agents that minimizes the regret, which is the expected total loss of not playing the optimal arm at each time step. Our proposed solution, Restarted Bayesian Online Change Point Detection in Cooperative Upper Confidence Bound Algorithm (RBO-Coop-UCB), involves an efficient multi-agent UCB algorithm as its core enhanced with a Bayesian change point detector. We also develop a simple restart decision cooperation that improves decision-making. Theoretically, we establish that the expected group regret of RBO-Coop-UCB is upper bounded by $\mathcal{O}(KNM\log T + K\sqrt{MT\log T})$, where K is the number of agents, M is the number of arms, and T is the number of time steps. Numerical experiments on synthetic and real-world datasets demonstrate that our proposed method outperforms the state-of-the-art algorithms.

Abstract: Interpretable time series prediction is crucial for safety-critical areas such as healthcare and autonomous driving. Most existing methods focus on interpreting predictions by assigning important scores to segments of time series. In this paper, we take a different and more challenging route and aim at developing a self-interpretable model, dubbed Counterfactual Time Series (CounTS), which generates counterfactual and actionable explanations for time series predictions. Specifically, we formalize the problem of time series counterfactual explanations, establish associated evaluation protocols, and propose a variational Bayesian deep learning model equipped with counterfactual inference capability of time series abduction, action, and prediction. Compared with state-of-the-art baselines, our self-interpretable model can generate better counterfactual explanations while maintaining comparable prediction accuracy.

Abstract: Physics-informed neural networks (PINNs) provide a framework to build surrogate models for dynamical systems governed by differential equations. During the learning process, PINNs incorporate a physics-based regularization term within the loss function to enhance generalization performance. Since simulating dynamics controlled by partial differential equations (PDEs) can be computationally expensive, PINNs have gained popularity in learning parametric surrogates for fluid flow problems governed by Navier-Stokes equations. In this work, we introduce RANS-PINN, a modified PINN framework, to predict flow fields (i.e., velocity and pressure) in high Reynolds number turbulent flow regime. To account for the additional complexity introduced by turbulence, RANS-PINN employs a 2-equation eddy viscosity model based on a Reynolds-averaged Navier-Stokes (RANS) formulation. Furthermore, we adopt a novel training approach that ensures effective initialization and balance among the various components of the loss function. The effectiveness of RANS-PINN framework is then demonstrated using a parametric PINN.

Abstract: Relational inference aims to identify interactions between parts of a dynamical system from the observed dynamics. Current state-of-the-art methods fit a graph neural network (GNN) on a learnable graph to the dynamics. They use one-step message-passing GNNs -- intuitively the right choice since non-locality of multi-step or spectral GNNs may confuse direct and indirect interactions. But the \textit{effective} interaction graph depends on the sampling rate and it is rarely localized to direct neighbors, leading to local minima for the one-step model. In this work, we propose a \textit{dynamical graph prior} (DYGR) for relational inference. The reason we call it a prior is that, contrary to established practice, it constructively uses error amplification in high-degree non-local polynomial filters to generate good gradients for graph learning. To deal with non-uniqueness, DYGR simultaneously fits a ``shallow'' one-step model with shared graph topology. Experiments show that DYGR reconstructs graphs far more accurately than earlier methods, with remarkable robustness to under-sampling. Since appropriate sampling rates for unknown dynamical systems are not known a priori, this robustness makes DYGR suitable for real applications in scientific machine learning.

Abstract: Few-shot Node Classification (FSNC) is a challenge in graph representation learning where only a few labeled nodes per class are available for training. To tackle this issue, meta-learning has been proposed to transfer structural knowledge from base classes with abundant labels to target novel classes. However, existing solutions become ineffective or inapplicable when base classes have no or limited labeled nodes. To address this challenge, we propose an innovative method dubbed Virtual Node Tuning (VNT). Our approach utilizes a pretrained graph transformer as the encoder and injects virtual nodes as soft prompts in the embedding space, which can be optimized with few-shot labels in novel classes to modulate node embeddings for each specific FSNC task. A unique feature of VNT is that, by incorporating a Graph-based Pseudo Prompt Evolution (GPPE) module, VNT-GPPE can handle scenarios with sparse labels in base classes. Experimental results on four datasets demonstrate the superiority of the proposed approach in addressing FSNC with unlabeled or sparsely labeled base classes, outperforming existing state-of-the-art methods and even fully supervised baselines.

Abstract: As intelligent trading agents based on reinforcement learning (RL) gain prevalence, it becomes more important to ensure that RL agents obey laws, regulations, and human behavioral expectations. There is substantial literature concerning the aversion of obvious catastrophes like crashing a helicopter or bankrupting a trading account, but little around the avoidance of subtle non-normative behavior for which there are examples, but no programmable definition. Such behavior may violate legal or regulatory, rather than physical or monetary, constraints. In this article, I consider a series of experiments in which an intelligent stock trading agent maximizes profit but may also inadvertently learn to spoof the market in which it participates. I first inject a hand-coded spoofing agent to a multi-agent market simulation and learn to recognize spoofing activity sequences. Then I replace the hand-coded spoofing trader with a simple profit-maximizing RL agent and observe that it independently discovers spoofing as the optimal strategy. Finally, I introduce a method to incorporate the recognizer as normative guide, shaping the agent's perceived rewards and altering its selected actions. The agent remains profitable while avoiding spoofing behaviors that would result in even higher profit. After presenting the empirical results, I conclude with some recommendations. The method should generalize to the reduction of any unwanted behavior for which a recognizer can be learned.

Abstract: Leveraging second-order information at the scale of deep networks is one of the main lines of approach for improving the performance of current optimizers for deep learning. Yet, existing approaches for accurate full-matrix preconditioning, such as Full-Matrix Adagrad (GGT) or Matrix-Free Approximate Curvature (M-FAC) suffer from massive storage costs when applied even to medium-scale models, as they must store a sliding window of gradients, whose memory requirements are multiplicative in the model dimension. In this paper, we address this issue via an efficient and simple-to-implement error-feedback technique that can be applied to compress preconditioners by up to two orders of magnitude in practice, without loss of convergence. Specifically, our approach compresses the gradient information via sparsification or low-rank compression \emph{before} it is fed into the preconditioner, feeding the compression error back into future iterations. Extensive experiments on deep neural networks for vision show that this approach can compress full-matrix preconditioners by up to two orders of magnitude without impact on accuracy, effectively removing the memory overhead of full-matrix preconditioning for implementations of full-matrix Adagrad (GGT) and natural gradient (M-FAC). Our code is available at https://github.com/IST-DASLab/EFCP.

Abstract: We consider the problem of estimating the learning rate in adaptive methods, such as Adagrad and Adam. We describe two techniques, Prodigy and Resetting, to provably estimate the distance to the solution $D$, which is needed to set the learning rate optimally. Our techniques are modifications of the D-Adaptation method for learning-rate-free learning. Our methods improve upon the convergence rate of D-Adaptation by a factor of $O(\sqrt{\log(D/d_0)})$, where $d_0$ is the initial estimate of $D$. We test our methods on 12 common logistic-regression benchmark datasets, VGG11 and ResNet-50 training on CIFAR10, ViT training on Imagenet, LSTM training on IWSLT14, DLRM training on Criteo dataset, VarNet on Knee MRI dataset, as well as RoBERTa and GPT transformer training on BookWiki. Our experimental results show that our approaches consistently outperform D-Adaptation and reach test accuracy values close to that of hand-tuned Adam.