Tabular Deep Learning

Researchers have used nearest neighbor graphs to transform classical machine learning problems on tabular data into node classification tasks to solve with graph representation learning methods. Such artificial structures often reflect the homophily assumption, believed to be a key factor in the performances of deep graph networks. In light of recent results demystifying these beliefs, we introduce a theoretical framework to understand the benefits of Nearest Neighbor (NN) graphs when a graph structure is missing. We formally analyze the Cross-Class Neighborhood Similarity (CCNS), used to empirically evaluate the usefulness of structures, in the context of nearest neighbor graphs. Moreover, we study the class separability induced by deep graph networks on a k-NN graph. Motivated by the theory, our quantitative experiments demonstrate that, under full supervision, employing a k-NN graph offers no benefits compared to a structure-agnostic baseline. Qualitative analyses suggest that our framework is good at estimating the CCNS and hint at k-NN graphs never being useful for such classification tasks under full supervision, thus advocating for the study of alternative graph construction techniques in combination with deep graph networks.

Academic tabular benchmarks often contain small sets of curated features. In contrast, data scientists typically collect as many features as possible into their datasets, and even engineer new features from existing ones. To prevent over-fitting in subsequent downstream modeling, practitioners commonly use automated feature selection methods that identify a reduced subset of informative features. Existing benchmarks for tabular feature selection consider classical downstream models, toy synthetic datasets, or do not evaluate feature selectors on the basis of downstream performance. We construct a challenging feature selection benchmark evaluated on downstream neural networks including transformers, using real datasets and multiple methods for generating extraneous features. We also propose Deep Lasso -- an input-gradient-based analogue of LASSO for neural networks that outperforms classical feature selection methods on challenging problems such as selecting from corrupted or second-order features.

Autoregressive and Masked Transformers are incredibly effective as generative models and classifiers. While these models are most prevalent in NLP, they also exhibit strong performance in other domains, such as vision. This work contributes to the exploration of transformer-based models in synthetic data generation for diverse application domains. In this paper, we present TabMT, a novel Masked Transformer design for generating synthetic tabular data. TabMT effectively addresses the unique challenges posed by heterogeneous data fields and is natively able to handle missing data. Our design leverages improved masking techniques to allow for generation and demonstrates state-of-the-art performance from extremely small to extremely large tabular datasets. We evaluate TabMT for privacy-focused applications and find that it is able to generate high quality data with superior privacy tradeoffs.

Survival analysis is a crucial semi-supervised task in machine learning with significant real-world applications, especially in healthcare. The most common approach to survival analysis, Cox’s partial likelihood, can be interpreted as a ranking model optimized on a lower bound of the concordance index. We follow these connections further, with listwise ranking losses that allow for a relaxation of the pairwise independence assumption. Given the inherent transitivity of ranking, we explore differentiable sorting networks as a means to introduce a stronger transitive inductive bias during optimization. Despite their potential, current differentiable sorting methods cannot account for censoring, a crucial aspect of many real-world datasets. We propose a novel method, Diffsurv, to overcome this limitation by extending differentiable sorting methods to handle censored tasks. Diffsurv predicts matrices of possible permutations that accommodate the label uncertainty introduced by censored samples. Our experiments reveal that Diffsurv outperforms established baselines in various simulated and real-world risk prediction scenarios. Furthermore, we demonstrate the algorithmic advantages of Diffsurv by presenting a novel method for top-k risk prediction that surpasses current methods.

Deep Neural Networks (DNNs) demonstrate remarkable capabilities in learning complex hierarchical data representations, but the nature of these representations remains largely unknown. Existing global explainability methods, such as Network Dissection, face limitations such as reliance on segmentation masks, lack of statistical significance testing, and high computational demands. We propose Inverse Recognition (INVERT), a scalable approach for connecting learned representations with human-understandable concepts by leveraging their capacity to discriminate between these concepts. In contrast to prior work, INVERT is capable of handling diverse types of neurons, exhibits less computational complexity, and does not rely on the availability of segmentation masks. Moreover, INVERT provides an interpretable metric assessing the alignment between the representation and its corresponding explanation and delivering a measure of statistical significance. We demonstrate the applicability of INVERT in various scenarios, including the identification of representations affected by spurious correlations, and the interpretation of the hierarchical structure of decision-making within the models.

Data privacy and long-tailed distribution are the norms rather than the exception in many real-world tasks. This paper investigates a federated long-tailed learning (Fed-LT) task in which each client holds a locally heterogeneous dataset; if the datasets can be globally aggregated, they jointly exhibit a long-tailed distribution. Under such a setting, existing federated optimization and/or centralized long-tailed learning methods hardly apply due to challenges in (a) characterizing the global long-tailed distribution under privacy constraints and (b) adjusting the local learning strategy to cope with the head-tail imbalance. In response, we propose a method termed $\texttt{Fed-GraB}$, comprised of a Self-adjusting Gradient Balancer (SGB) module that re-weights clients' gradients in a closed-loop manner, based on the feedback of global long-tailed distribution evaluated by a Direct Prior Analyzer (DPA) module. Using $\texttt{Fed-GraB}$, clients can effectively alleviate the distribution drift caused by data heterogeneity during the model training process and obtain a global model with better performance on the minority classes while maintaining the performance of the majority classes. Extensive experiments demonstrate that $\texttt{Fed-GraB}$ achieves state-of-the-art performance on representative datasets such as CIFAR-10-LT, CIFAR-100-LT, ImageNet-LT, and iNaturalist.

Offline reinforcement learning suffers from the extrapolation error and value overestimation caused by out-of-distribution (OOD) actions. To mitigate this issue, value regularization approaches aim to penalize the learned value functions to assign lower values to OOD actions. However, existing value regularization methods lack a proper distinction between the regularization effects on in-distribution (ID) and OOD actions, and fail to guarantee optimal convergence results of the policy. To this end, we propose Supported Value Regularization (SVR), which penalizes the Q-values for all OOD actions while maintaining standard Bellman updates for ID ones. Specifically, we utilize the bias of importance sampling to compute the summation of Q-values over the entire OOD region, which serves as the penalty for policy evaluation. This design automatically separates the regularization for ID and OOD actions without manually distinguishing between them. In tabular MDP, we show that the policy evaluation operator of SVR is a contraction, whose fixed point outputs unbiased Q-values for ID actions and underestimated Q-values for OOD actions. Furthermore, the policy iteration with SVR guarantees strict policy improvement until convergence to the optimal support-constrained policy in the dataset. Empirically, we validate the theoretical properties of SVR in a tabular maze environment and demonstrate its state-of-the-art performance on a range of continuous control tasks in the D4RL benchmark.

Geometric representation learning (e.g., hyperbolic and spherical geometry) has proven to be efficacious in solving many intricate machine learning tasks. The fundamental challenge of geometric representation learning lies in aligning the inherent geometric bias with the underlying structure of the data, which is a rarely explored topic in the literature. Existing methods heavily rely on heuristic assumptions on the data structure to decide the type of geometry to be adopted, which often leads to suboptimal performance. This work aims to automate the alignment process via a data-informed strategy such that we optimize model performance with minimal overhead. Specifically, a sparse gating mechanism is employed to enable each input data point $\mathit{p}$ to select $K$ geometric spaces from a given candidate geometric space pool with $N$ ($K<N$) spaces of different geometry. The selected $K$ spaces are then tightly integrated to formulate a Cartesian product space, which is leveraged to process this input data $\mathit{p}$. In doing so, each input data is processed by the spaces it selected with maximum specialization. We empirically show that this method can effectively align data and spaces without human interventions and further boost performance on real-world tasks, demonstrating its potential in eliciting the expressive power of geometric representations and practical usability.

Assessing the quality and impact of individual data points is critical for improving model performance and mitigating undesirable biases within the training dataset. Several data valuation algorithms have been proposed to quantify data quality, however, there lacks a systemic and standardized benchmarking system for data valuation. In this paper, we introduce *OpenDataVal*, an easy-to-use and unified benchmark framework that empowers researchers and practitioners to apply and compare various data valuation algorithms. *OpenDataVal* provides an integrated environment that includes (i) a diverse collection of image, natural language, and tabular datasets, (ii) implementations of eleven different state-of-the-art data valuation algorithms, and (iii) a prediction model API that can import any models in scikit-learn. Furthermore, we propose four downstream machine learning tasks for evaluating the quality of data values. We perform benchmarking analysis using *OpenDataVal*, quantifying and comparing the efficacy of state-of-the-art data valuation approaches. We find that no single algorithm performs uniformly best across all tasks, and an appropriate algorithm should be employed for a user's downstream task. *OpenDataVal* is publicly available at https://opendataval.github.io with comprehensive documentation. Furthermore, we provide a leaderboard where researchers can evaluate the effectiveness of their own data valuation algorithms.

Out-of-distribution (OOD) data poses serious challenges in deployed machine learning models, so methods of predicting a model's performance on OOD data without labels are important for machine learning safety. While a number of methods have been proposed by prior work, they often underestimate the actual error, sometimes by a large margin, which greatly impacts their applicability to real tasks. In this work, we identify *pseudo-label shift*, or the difference between the predicted and true OOD label distributions, as a key indicator of this underestimation. Based on this observation, we introduce a novel method for estimating model performance by leveraging optimal transport theory, Confidence Optimal Transport (COT), and show that it provably provides more robust error estimates in the presence of pseudo-label shift. Additionally, we introduce an empirically-motivated variant of COT, Confidence Optimal Transport with Thresholding (COTT), which applies thresholding to the individual transport costs and further improves the accuracy of COT's error estimates. We evaluate COT and COTT on a variety of standard benchmarks that induce various types of distribution shift -- synthetic, novel subpopulation, and natural -- and show that our approaches significantly outperform existing state-of-the-art methods with up to 3x lower prediction errors.

Understanding model’s sensitivity to its training data is crucial but can also be challenging and costly, especially during training. To simplify such issues, we present the Memory-Perturbation Equation (MPE) which relates model's sensitivity to perturbation in its training data. Derived using Bayesian principles, the MPE unifies existing sensitivity measures, generalizes them to a wide-variety of models and algorithms, and unravels useful properties regarding sensitivities. Our empirical results show that sensitivity estimates obtained during training can be used to faithfully predict generalization on unseen test data. The proposed equation is expected to be useful for future research on robust and adaptive learning.

The success of contrastive learning is well known to be dependent on data augmentation. Although the degree of data augmentations has been well controlled by utilizing pre-defined techniques in some domains like vision, time-series data augmentation is less explored and remains a challenging problem due to the complexity of the data generation mechanism, such as the intricate mechanism involved in the cardiovascular system. Moreover, there is no widely recognized and general time-series augmentation method that can be applied across different tasks. In this paper, we propose a novel data augmentation method for time-series tasks that aims to connect intra-class samples together, and thereby find order in the latent space. Our method builds upon the well-known data augmentation technique of mixup by incorporating a novel approach that accounts for the non-stationary nature of time-series data. Also, by controlling the degree of chaos created by data augmentation, our method leads to improved feature representations and performance on downstream tasks. We evaluate our proposed method on three time-series tasks, including heart rate estimation, human activity recognition, and cardiovascular disease detection. Extensive experiments against the state-of-the-art methods show that the proposed method outperforms prior works on optimal data generation and known data augmentation techniques in three tasks, reflecting the effectiveness of the presented method. The source code is available at double-blind policy.

Synthetic data serves as an alternative in training machine learning models, particularly when real-world data is limited or inaccessible. However, ensuring that synthetic data mirrors the complex nuances of real-world data is a challenging task. This paper addresses this issue by exploring the potential of integrating data-centric AI techniques which profile the data to guide the synthetic data generation process. Moreover, we shed light on the often ignored consequences of neglecting these data profiles during synthetic data generation --- despite seemingly high statistical fidelity. Subsequently, we propose a novel framework to evaluate the integration of data profiles to guide the creation of more representative synthetic data. In an empirical study, we evaluate the performance of five state-of-the-art models for tabular data generation on eleven distinct tabular datasets. The findings offer critical insights into the successes and limitations of current synthetic data generation techniques. Finally, we provide practical recommendations for integrating data-centric insights into the synthetic data generation process, with a specific focus on classification performance, model selection, and feature selection. This study aims to reevaluate conventional approaches to synthetic data generation and promote the application of data-centric AI techniques in improving the quality and effectiveness of synthetic data.

Anomaly detection (AD) plays a crucial role in many safety-critical application domains. The challenge of adapting an anomaly detector to drift in the normal data distribution, especially when no training data is available for the "new normal," has led to the development of zero-shot AD techniques. In this paper, we propose a simple yet effective method called Adaptive Centered Representations (ACR) for zero-shot batch-level AD. Our approach trains off-the-shelf deep anomaly detectors (such as deep SVDD) to adapt to a set of inter-related training data distributions in combination with batch normalization, enabling automatic zero-shot generalization for unseen AD tasks. This simple recipe, batch normalization plus meta-training, is a highly effective and versatile tool. Our results demonstrate the first zero-shot AD results for tabular data and outperform existing methods in zero-shot anomaly detection and segmentation on image data from specialized domains.

Deep neural networks are known to be vulnerable to small adversarial perturbations in test data. To defend against adversarial attacks, probabilistic classifiers have been proposed as an alternative to deterministic ones. However, literature has conflicting findings on the effectiveness of probabilistic classifiers in comparison to deterministic ones. In this paper, we clarify the role of randomization in building adversarially robust classifiers. Given a base hypothesis set of deterministic classifiers, we show the conditions under which a randomized ensemble outperforms the hypothesis set in adversarial risk, extending previous results. Additionally, we show that for any probabilistic binary classifier (including randomized ensembles), there exists a deterministic classifier that outperforms it. Finally, we give an explicit description of the deterministic hypothesis set that contains such a deterministic classifier for many types of commonly used probabilistic classifiers, *i.e.* randomized ensembles and parametric/input noise injection.

We study the generalization properties of unregularized gradient methods applied to separable linear classification---a setting that has received considerable attention since the pioneering work of Soudry et al. (2018). We establish tight upper and lower (population) risk bounds for gradient descent in this setting, for any smooth loss function, expressed in terms of its tail decay rate. Our bounds take the form $\Theta(r_{\ell,T}^2 / \gamma^2 T + r_{\ell,T}^2 / \gamma^2 n)$, where $T$ is the number of gradient steps, $n$ is size of the training set, $\gamma$ is the data margin, and $r_{\ell,T}$ is a complexity term that depends on the tail decay rate of the loss function (and on $T$). Our upper bound greatly improves the existing risk bounds due to Shamir (2021) and Schliserman and Koren (2022), that either applied to specific loss functions or imposed extraneous technical assumptions, and applies to virtually any convex and smooth loss function. Our risk lower bound is the first in this context and establish the tightness of our general upper bound for any given tail decay rate and in all parameter regimes. The proof technique used to show these results is also markedly simpler compared to previous work, and is straightforward to extend to other gradient methods; we illustrate this by providing analogous results for Stochastic Gradient Descent.

Biological signals, such as electroencephalograms (EEG), play a crucial role in numerous clinical applications, exhibiting diverse data formats and quality profiles. Current deep learning models for biosignals (based on CNN, RNN, and Transformers) are typically specialized for specific datasets and clinical settings, limiting their broader applicability. This paper explores the development of a flexible biosignal encoder architecture that can enable pre-training on multiple datasets and fine-tuned on downstream biosignal tasks with different formats. To overcome the unique challenges associated with biosignals of various formats, such as mismatched channels, variable sample lengths, and prevalent missing val- ues, we propose Biosignal Transformer (BIOT). The proposed BIOT model can enable cross-data learning with mismatched channels, variable lengths, and missing values by tokenizing different biosignals into unified "sentences" structure. Specifically, we tokenize each channel separately into fixed-length segments containing local signal features and then rearrange the segments to form a long "sentence". Channel embeddings and relative position embeddings are added to each segment (viewed as "token") to preserve spatio-temporal features. The BIOT model is versatile and applicable to various biosignal learning settings across different datasets, including joint pre-training for larger models. Comprehensive evaluations on EEG, electrocardiogram (ECG), and human activity sensory signals demonstrate that BIOT outperforms robust baselines in common settings and facilitates learning across multiple datasets with different formats. Using CHB-MIT seizure detection task as an example, our vanilla BIOT model shows 3% improvement over baselines in balanced accuracy, and the pre-trained BIOT models (optimized from other data sources) can further bring up to 4% improvements. Our repository is public at https://github.com/ycq091044/BIOT.

We propose an image restoration algorithm that can control the perceptual quality and/or the mean square error (MSE) of any pre-trained model, trading one over the other at test time. Our algorithm is few-shot: Given about a dozen images restored by the model, it can significantly improve the perceptual quality and/or the MSE of the model for newly restored images without further training. Our approach is motivated by a recent theoretical result that links between the minimum MSE (MMSE) predictor and the predictor that minimizes the MSE under a perfect perceptual quality constraint. Specifically, it has been shown that the latter can be obtained by optimally transporting the output of the former, such that its distribution matches that of the source data. Thus, to improve the perceptual quality of a predictor that was originally trained to minimize MSE, we approximate the optimal transport by a linear transformation in the latent space of a variational auto-encoder, which we compute in closed-form using empirical means and covariances. Going beyond the theory, we find that applying the same procedure on models that were initially trained to achieve high perceptual quality, typically improves their perceptual quality even further. And by interpolating the results with the original output of the model, we can improve their MSE on the expense of perceptual quality. We illustrate our method on a variety of degradations applied to general content images with arbitrary dimensions.

To explain predictions made by complex machine learning models, many feature attribution methods have been developed that assign importance scores to input features. Some recent work challenges the robustness of these methods by showing that they are sensitive to input and model perturbations, while other work addresses this issue by proposing robust attribution methods. However, previous work on attribution robustness has focused primarily on gradient-based feature attributions, whereas the robustness of removal-based attribution methods is not currently well understood. To bridge this gap, we theoretically characterize the robustness properties of removal-based feature attributions. Specifically, we provide a unified analysis of such methods and derive upper bounds for the difference between intact and perturbed attributions, under settings of both input and model perturbations. Our empirical results on synthetic and real-world data validate our theoretical results and demonstrate their practical implications, including the ability to increase attribution robustness by improving the model’s Lipschitz regularity.

We propose a novel algorithm for data augmentation in nonlinear over-parametrized regression. Our data augmentation algorithm borrows from the literature on causality. Contrary to the current state-of-the-art solutions that rely on modifications of Mixup algorithm, we extend the recently proposed distributionally robust Anchor regression (AR) method for data augmentation. Our Anchor Data Augmentation (ADA) uses several replicas of the modified samples in AR to provide more training examples, leading to more robust regression predictions. We apply ADA to linear and nonlinear regression problems using neural networks. ADA is competitive with state-of-the-art C-Mixup solutions.