Machine Learning (cs.LG)

Abstract: Variational Information Pursuit (V-IP) is a framework for making interpretable predictions by design by sequentially selecting a short chain of task-relevant, user-defined and interpretable queries about the data that are most informative for the task. While this allows for built-in interpretability in predictive models, applying V-IP to any task requires data samples with dense concept-labeling by domain experts, limiting the application of V-IP to small-scale tasks where manual data annotation is feasible. In this work, we extend the V-IP framework with Foundational Models (FMs) to address this limitation. More specifically, we use a two-step process, by first leveraging Large Language Models (LLMs) to generate a sufficiently large candidate set of task-relevant interpretable concepts, then using Large Multimodal Models to annotate each data sample by semantic similarity with each concept in the generated concept set. While other interpretable-by-design frameworks such as Concept Bottleneck Models (CBMs) require an additional step of removing repetitive and non-discriminative concepts to have good interpretability and test performance, we mathematically and empirically justify that, with a sufficiently informative and task-relevant query (concept) set, the proposed FM+V-IP method does not require any type of concept filtering. In addition, we show that FM+V-IP with LLM generated concepts can achieve better test performance than V-IP with human annotated concepts, demonstrating the effectiveness of LLMs at generating efficient query sets. Finally, when compared to other interpretable-by-design frameworks such as CBMs, FM+V-IP can achieve competitive test performance using fewer number of concepts/queries in both cases with filtered or unfiltered concept sets.

Abstract: Mainstream unsupervised anomaly detection algorithms often excel in academic datasets, yet their real-world performance is restricted due to the controlled experimental conditions involving clean training data. Addressing the challenge of training with noise, a prevalent issue in practical anomaly detection, is frequently overlooked. In a pioneering endeavor, this study delves into the realm of label-level noise within sensory time-series anomaly detection (TSAD). This paper presents a novel and practical end-to-end unsupervised TSAD when the training data are contaminated with anomalies. The introduced approach, called TSAD-C, is devoid of access to abnormality labels during the training phase. TSAD-C encompasses three modules: a Decontaminator to rectify the abnormalities (aka noise) present in the training data, a Variable Dependency Modeling module to capture both long-term intra- and inter-variable dependencies within the decontaminated data that can be considered as a surrogate of the pure normal data, and an Anomaly Scoring module to detect anomalies. Our extensive experiments conducted on three widely used physiological datasets conclusively demonstrate that our approach surpasses existing methodologies, thus establishing a new state-of-the-art performance in the field.

Abstract: Imitation Learning (IL) is an important paradigm within the broader reinforcement learning (RL) methodology. Unlike most of RL, it does not assume availability of reward-feedback. Reward inference and shaping are known to be difficult and error-prone methods particularly when the demonstration data comes from human experts. Classical methods such as behavioral cloning and inverse reinforcement learning are highly sensitive to estimation errors, a problem that is particularly acute in continuous state space problems. Meanwhile, state-of-the-art IL algorithms convert behavioral policy learning problems into distribution-matching problems which often require additional online interaction data to be effective. In this paper, we consider the problem of imitation learning in continuous state space environments based solely on observed behavior, without access to transition dynamics information, reward structure, or, most importantly, any additional interactions with the environment. Our approach is based on the Markov balance equation and introduces a novel conditional kernel density estimation-based imitation learning framework. It involves estimating the environment's transition dynamics using conditional kernel density estimators and seeks to satisfy the probabilistic balance equations for the environment. We establish that our estimators satisfy basic asymptotic consistency requirements. Through a series of numerical experiments on continuous state benchmark environments, we show consistently superior empirical performance over many state-of-the-art IL algorithms.

Abstract: The Intensive Care Unit (ICU) is one of the most important parts of a hospital, which admits critically ill patients and provides continuous monitoring and treatment. Various patient outcome prediction methods have been attempted to assist healthcare professionals in clinical decision-making. Existing methods focus on measuring the similarity between patients using deep neural networks to capture the hidden feature structures. However, the higher-order relationships are ignored, such as patient characteristics (e.g., diagnosis codes) and their causal effects on downstream clinical predictions. In this paper, we propose a novel Hypergraph Convolutional Network that allows the representation of non-pairwise relationships among diagnosis codes in a hypergraph to capture the hidden feature structures so that fine-grained patient similarity can be calculated for personalized mortality risk prediction. Evaluation using a publicly available eICU Collaborative Research Database indicates that our method achieves superior performance over the state-of-the-art models on mortality risk prediction. Moreover, the results of several case studies demonstrated the effectiveness of constructing graph networks in providing good transparency and robustness in decision-making.

Abstract: Federated learning systems are susceptible to adversarial attacks. To combat this, we introduce a novel aggregator based on Huber loss minimization, and provide a comprehensive theoretical analysis. Under independent and identically distributed (i.i.d) assumption, our approach has several advantages compared to existing methods. Firstly, it has optimal dependence on $\epsilon$, which stands for the ratio of attacked clients. Secondly, our approach does not need precise knowledge of $\epsilon$. Thirdly, it allows different clients to have unequal data sizes. We then broaden our analysis to include non-i.i.d data, such that clients have slightly different distributions.

Abstract: The rapid growth of deep learning (DL) has spurred interest in enhancing log-based anomaly detection. This approach aims to extract meaning from log events (log message templates) and develop advanced DL models for anomaly detection. However, these DL methods face challenges like heavy reliance on training data, labels, and computational resources due to model complexity. In contrast, traditional machine learning and data mining techniques are less data-dependent and more efficient but less effective than DL. To make log-based anomaly detection more practical, the goal is to enhance traditional techniques to match DL's effectiveness. Previous research in a different domain (linking questions on Stack Overflow) suggests that optimized traditional techniques can rival state-of-the-art DL methods. Drawing inspiration from this concept, we conducted an empirical study. We optimized the unsupervised PCA (Principal Component Analysis), a traditional technique, by incorporating lightweight semantic-based log representation. This addresses the issue of unseen log events in training data, enhancing log representation. Our study compared seven log-based anomaly detection methods, including four DL-based, two traditional, and the optimized PCA technique, using public and industrial datasets. Results indicate that the optimized unsupervised PCA technique achieves similar effectiveness to advanced supervised/semi-supervised DL methods while being more stable with limited training data and resource-efficient. This demonstrates the adaptability and strength of traditional techniques through small yet impactful adaptations.

Abstract: Logs are valuable information for oil and gas fields as they help to determine the lithology of the formations surrounding the borehole and the location and reserves of subsurface oil and gas reservoirs. However, important logs are often missing in horizontal or old wells, which poses a challenge in field applications. In this paper, we utilize data from the 2020 machine learning competition of the SPWLA, which aims to predict the missing compressional wave slowness and shear wave slowness logs using other logs in the same borehole. We employ the NGBoost algorithm to construct an Ensemble Learning model that can predicate the results as well as their uncertainty. Furthermore, we combine the SHAP method to investigate the interpretability of the machine learning model. We compare the performance of the NGBosst model with four other commonly used Ensemble Learning methods, including Random Forest, GBDT, XGBoost, LightGBM. The results show that the NGBoost model performs well in the testing set and can provide a probability distribution for the prediction results. In addition, the variance of the probability distribution of the predicted log can be used to justify the quality of the constructed log. Using the SHAP explainable machine learning model, we calculate the importance of each input log to the predicted results as well as the coupling relationship among input logs. Our findings reveal that the NGBoost model tends to provide greater slowness prediction results when the neutron porosity and gamma ray are large, which is consistent with the cognition of petrophysical models. Furthermore, the machine learning model can capture the influence of the changing borehole caliper on slowness, where the influence of borehole caliper on slowness is complex and not easy to establish a direct relationship. These findings are in line with the physical principle of borehole acoustics.

Abstract: We study diverse skill discovery in reward-free environments, aiming to discover all possible skills in simple grid-world environments where prior methods have struggled to succeed. This problem is formulated as mutual training of skills using an intrinsic reward and a discriminator trained to predict a skill given its trajectory. Our initial solution replaces the standard one-vs-all (softmax) discriminator with a one-vs-one (all pairs) discriminator and combines it with a novel intrinsic reward function and a dropout regularization technique. The combined approach is named APART: Diverse Skill Discovery using All Pairs with Ascending Reward and Dropout. We demonstrate that APART discovers all the possible skills in grid worlds with remarkably fewer samples than previous works. Motivated by the empirical success of APART, we further investigate an even simpler algorithm that achieves maximum skills by altering VIC, rescaling its intrinsic reward, and tuning the temperature of its softmax discriminator. We believe our findings shed light on the crucial factors underlying success of skill discovery algorithms in reinforcement learning.

Abstract: Mode connectivity is a phenomenon where trained models are connected by a path of low loss. We reframe this in the context of Information Geometry, where neural networks are studied as spaces of parameterized distributions with curved geometry. We hypothesize that shortest paths in these spaces, known as geodesics, correspond to mode-connecting paths in the loss landscape. We propose an algorithm to approximate geodesics and demonstrate that they achieve mode connectivity.

Abstract: This paper addresses the benefits of pooling data for shared learning in maintenance operations. We consider a set of systems subject to Poisson degradation that are coupled through an a-priori unknown rate. Decision problems involving these systems are high-dimensional Markov decision processes (MDPs). We present a decomposition result that reduces such an MDP to two-dimensional MDPs, enabling structural analyses and computations. We leverage this decomposition to demonstrate that pooling data can lead to significant cost reductions compared to not pooling.

Abstract: We propose a novel master-slave architecture to solve the top-$K$ combinatorial multi-armed bandits problem with non-linear bandit feedback and diversity constraints, which, to the best of our knowledge, is the first combinatorial bandits setting considering diversity constraints under bandit feedback. Specifically, to efficiently explore the combinatorial and constrained action space, we introduce six slave models with distinguished merits to generate diversified samples well balancing rewards and constraints as well as efficiency. Moreover, we propose teacher learning based optimization and the policy co-training technique to boost the performance of the multiple slave models. The master model then collects the elite samples provided by the slave models and selects the best sample estimated by a neural contextual UCB-based network to make a decision with a trade-off between exploration and exploitation. Thanks to the elaborate design of slave models, the co-training mechanism among slave models, and the novel interactions between the master and slave models, our approach significantly surpasses existing state-of-the-art algorithms in both synthetic and real datasets for recommendation tasks. The code is available at: \url{https://github.com/huanghanchi/Master-slave-Algorithm-for-Top-K-Bandits}.

Abstract: While large volumes of unlabeled data are usually available, associated labels are often scarce. The unsupervised domain adaptation problem aims at exploiting labels from a source domain to classify data from a related, yet different, target domain. When time series are at stake, new difficulties arise as temporal shifts may appear in addition to the standard feature distribution shift. In this paper, we introduce the Match-And-Deform (MAD) approach that aims at finding correspondences between the source and target time series while allowing temporal distortions. The associated optimization problem simultaneously aligns the series thanks to an optimal transport loss and the time stamps through dynamic time warping. When embedded into a deep neural network, MAD helps learning new representations of time series that both align the domains and maximize the discriminative power of the network. Empirical studies on benchmark datasets and remote sensing data demonstrate that MAD makes meaningful sample-to-sample pairing and time shift estimation, reaching similar or better classification performance than state-of-the-art deep time series domain adaptation strategies.

Abstract: This paper introduces a new data analysis method for big data using a newly defined regression model named multiple model linear regression(MMLR), which separates input datasets into subsets and construct local linear regression models of them. The proposed data analysis method is shown to be more efficient and flexible than other regression based methods. This paper also proposes an approximate algorithm to construct MMLR models based on $(\epsilon,\delta)$-estimator, and gives mathematical proofs of the correctness and efficiency of MMLR algorithm, of which the time complexity is linear with respect to the size of input datasets. This paper also empirically implements the method on both synthetic and real-world datasets, the algorithm shows to have comparable performance to existing regression methods in many cases, while it takes almost the shortest time to provide a high prediction accuracy.

Abstract: We propose TopDis (Topological Disentanglement), a method for learning disentangled representations via adding multi-scale topological loss term. Disentanglement is a crucial property of data representations substantial for the explainability and robustness of deep learning models and a step towards high-level cognition. The state-of-the-art method based on VAE minimizes the total correlation of the joint distribution of latent variables. We take a different perspective on disentanglement by analyzing topological properties of data manifolds. In particular, we optimize the topological similarity for data manifolds traversals. To the best of our knowledge, our paper is the first one to propose a differentiable topological loss for disentanglement. Our experiments have shown that the proposed topological loss improves disentanglement scores such as MIG, FactorVAE score, SAP score and DCI disentanglement score with respect to state-of-the-art results. Our method works in an unsupervised manner, permitting to apply it for problems without labeled factors of variation. Additionally, we show how to use the proposed topological loss to find disentangled directions in a trained GAN.

Abstract: Deep neural networks (NNs) are known for their high-prediction performances. However, NNs are prone to yield unreliable predictions when encountering completely new situations without indicating their uncertainty. Bayesian variants of NNs (BNNs), such as Monte Carlo (MC) dropout BNNs, do provide uncertainty measures and simultaneously increase the prediction performance. The only disadvantage of BNNs is their higher computation time during test time because they rely on a sampling approach. Here we present a single-shot MC dropout approximation that preserves the advantages of BNNs while being as fast as NNs. Our approach is based on moment propagation (MP) and allows to analytically approximate the expected value and the variance of the MC dropout signal for commonly used layers in NNs, i.e. convolution, max pooling, dense, softmax, and dropout layers. The MP approach can convert an NN into a BNN without re-training given the NN has been trained with standard dropout. We evaluate our approach on different benchmark datasets and a simulated toy example in a classification and regression setting. We demonstrate that our single-shot MC dropout approximation resembles the point estimate and the uncertainty estimate of the predictive distribution that is achieved with an MC approach, while being fast enough for real-time deployments of BNNs. We show that using part of the saved time to combine our MP approach with deep ensemble techniques does further improve the uncertainty measures.

Abstract: Machine learning models are often used to decide who will receive a loan, a job interview, or a public benefit. Standard techniques to build these models use features about people but overlook their actionability. In turn, models can assign predictions that are fixed, meaning that consumers who are denied loans, interviews, or benefits may be permanently locked out from access to credit, employment, or assistance. In this work, we introduce a formal testing procedure to flag models that assign fixed predictions that we call recourse verification. We develop machinery to reliably determine if a given model can provide recourse to its decision subjects from a set of user-specified actionability constraints. We demonstrate how our tools can ensure recourse and adversarial robustness in real-world datasets and use them to study the infeasibility of recourse in real-world lending datasets. Our results highlight how models can inadvertently assign fixed predictions that permanently bar access, and we provide tools to design algorithms that account for actionability when developing models.

Abstract: Some applications of deep learning require not only to provide accurate results but also to quantify the amount of confidence in their prediction. The management of an electric power grid is one of these cases: to avoid risky scenarios, decision-makers need both precise and reliable forecasts of, for example, power loads. For this reason, point forecasts are not enough hence it is necessary to adopt methods that provide an uncertainty quantification. This work focuses on reservoir computing as the core time series forecasting method, due to its computational efficiency and effectiveness in predicting time series. While the RC literature mostly focused on point forecasting, this work explores the compatibility of some popular uncertainty quantification methods with the reservoir setting. Both Bayesian and deterministic approaches to uncertainty assessment are evaluated and compared in terms of their prediction accuracy, computational resource efficiency and reliability of the estimated uncertainty, based on a set of carefully chosen performance metrics.

Abstract: Fast adversarial training (FAT) is beneficial for improving the adversarial robustness of neural networks. However, previous FAT work has encountered a significant issue known as catastrophic overfitting when dealing with large perturbation budgets, \ie the adversarial robustness of models declines to near zero during training. To address this, we analyze the training process of prior FAT work and observe that catastrophic overfitting is accompanied by the appearance of loss convergence outliers. Therefore, we argue a moderately smooth loss convergence process will be a stable FAT process that solves catastrophic overfitting. To obtain a smooth loss convergence process, we propose a novel oscillatory constraint (dubbed ConvergeSmooth) to limit the loss difference between adjacent epochs. The convergence stride of ConvergeSmooth is introduced to balance convergence and smoothing. Likewise, we design weight centralization without introducing additional hyperparameters other than the loss balance coefficient. Our proposed methods are attack-agnostic and thus can improve the training stability of various FAT techniques. Extensive experiments on popular datasets show that the proposed methods efficiently avoid catastrophic overfitting and outperform all previous FAT methods. Code is available at \url{https://github.com/FAT-CS/ConvergeSmooth}.

Abstract: In this article, we present a novel data assimilation strategy in pore-scale imaging and demonstrate that this makes it possible to robustly address reactive inverse problems incorporating Uncertainty Quantification (UQ). Pore-scale modeling of reactive flow offers a valuable opportunity to investigate the evolution of macro-scale properties subject to dynamic processes. Yet, they suffer from imaging limitations arising from the associated X-ray microtomography (X-ray microCT) process, which induces discrepancies in the properties estimates. Assessment of the kinetic parameters also raises challenges, as reactive coefficients are critical parameters that can cover a wide range of values. We account for these two issues and ensure reliable calibration of pore-scale modeling, based on dynamical microCT images, by integrating uncertainty quantification in the workflow. The present method is based on a multitasking formulation of reactive inverse problems combining data-driven and physics-informed techniques in calcite dissolution. This allows quantifying morphological uncertainties on the porosity field and estimating reactive parameter ranges through prescribed PDE models with a latent concentration field and dynamical microCT. The data assimilation strategy relies on sequential reinforcement incorporating successively additional PDE constraints. We guarantee robust and unbiased uncertainty quantification by straightforward adaptive weighting of Bayesian Physics-Informed Neural Networks (BPINNs), ensuring reliable micro-porosity changes during geochemical transformations. We demonstrate successful Bayesian Inference in 1D+Time and 2D+Time calcite dissolution based on synthetic microCT images with meaningful posterior distribution on the reactive parameters and dimensionless numbers.

Abstract: To improve the robustness of transformer neural networks used for temporal-dynamics prediction of chaotic systems, we propose a novel attention mechanism called easy attention. Due to the fact that self attention only makes usage of the inner product of queries and keys, it is demonstrated that the keys, queries and softmax are not necessary for obtaining the attention score required to capture long-term dependencies in temporal sequences. Through implementing singular-value decomposition (SVD) on the softmax attention score, we further observe that the self attention compresses contribution from both queries and keys in the spanned space of the attention score. Therefore, our proposed easy-attention method directly treats the attention scores as learnable parameters. This approach produces excellent results when reconstructing and predicting the temporal dynamics of chaotic systems exhibiting more robustness and less complexity than the self attention or the widely-used long short-term memory (LSTM) network. Our results show great potential for applications in more complex high-dimensional dynamical systems.

Abstract: The field of urban spatial-temporal prediction is advancing rapidly with the development of deep learning techniques and the availability of large-scale datasets. However, challenges persist in accessing and utilizing diverse urban spatial-temporal datasets from different sources and stored in different formats, as well as determining effective model structures and components with the proliferation of deep learning models. This work addresses these challenges and provides three significant contributions. Firstly, we introduce "atomic files", a unified storage format designed for urban spatial-temporal big data, and validate its effectiveness on 40 diverse datasets, simplifying data management. Secondly, we present a comprehensive overview of technological advances in urban spatial-temporal prediction models, guiding the development of robust models. Thirdly, we conduct extensive experiments using diverse models and datasets, establishing a performance leaderboard and identifying promising research directions. Overall, this work effectively manages urban spatial-temporal data, guides future efforts, and facilitates the development of accurate and efficient urban spatial-temporal prediction models. It can potentially make long-term contributions to urban spatial-temporal data management and prediction, ultimately leading to improved urban living standards.

Abstract: There have been recent adversarial attacks that are difficult to find. These new adversarial attacks methods may pose challenges to current deep learning cyber defense systems and could influence the future defense of cyberattacks. The authors focus on this domain in this research paper. They explore the consequences of vulnerabilities in AI systems. This includes discussing how they might arise, differences between randomized and adversarial examples and also potential ethical implications of vulnerabilities. Moreover, it is important to train the AI systems appropriately when they are in testing phase and getting them ready for broader use.

Abstract: Low-count time series describe sparse or intermittent events, which are prevalent in large-scale online platforms that capture and monitor diverse data types. Several distinct challenges surface when modelling low-count time series, particularly low signal-to-noise ratios (when anomaly signatures are provably undetectable), and non-uniform performance (when average metrics are not representative of local behaviour). The time series anomaly detection community currently lacks explicit tooling and processes to model and reliably detect anomalies in these settings. We address this gap by introducing a novel generative procedure for creating benchmark datasets comprising of low-count time series with anomalous segments. Via a mixture of theoretical and empirical analysis, our work explains how widely-used algorithms struggle with the distribution overlap between normal and anomalous segments. In order to mitigate this shortcoming, we then leverage our findings to demonstrate how anomaly score smoothing consistently improves performance. The practical utility of our analysis and recommendation is validated on a real-world dataset containing sales data for retail stores.

Abstract: Recently deep learning surrogates and neural operators have shown promise in solving partial differential equations (PDEs). However, they often require a large amount of training data and are limited to bounded domains. In this work, we present a novel physics-informed neural operator method to solve parametrized boundary value problems without labeled data. By reformulating the PDEs into boundary integral equations (BIEs), we can train the operator network solely on the boundary of the domain. This approach reduces the number of required sample points from $O(N^d)$ to $O(N^{d-1})$, where $d$ is the domain's dimension, leading to a significant acceleration of the training process. Additionally, our method can handle unbounded problems, which are unattainable for existing physics-informed neural networks (PINNs) and neural operators. Our numerical experiments show the effectiveness of parametrized complex geometries and unbounded problems.

Abstract: The cost of labeling data often limits the performance of machine learning systems. In multi-task learning, related tasks provide information to each other and improve overall performance, but the label cost can vary among tasks. How should the label budget (i.e. the amount of money spent on labeling) be allocated among different tasks to achieve optimal multi-task performance? We are the first to propose and formally define the label budget allocation problem in multi-task learning and to empirically show that different budget allocation strategies make a big difference to its performance. We propose a Task-Adaptive Budget Allocation algorithm to robustly generate the optimal budget allocation adaptive to different multi-task learning settings. Specifically, we estimate and then maximize the extent of new information obtained from the allocated budget as a proxy for multi-task learning performance. Experiments on PASCAL VOC and Taskonomy demonstrate the efficacy of our approach over other widely used heuristic labeling strategies.