Just How Flexible are Neural Networks in Practice?

It is widely believed that a neural network can fit a training set containing at least as many samples as it has parameters, underpinning notions of overparameterized and underparameterized models. In practice, however, we only find solutions accessible via our training procedure, including the optimizer and regularizers, limiting flexibility. Moreover, the exact parameterization of the function class, built into an architecture, shapes its loss surface and impacts the minima we find. In this work, we examine the ability of neural networks to fit data in practice. Our findings indicate that: (1) standard optimizers find minima where the model can only fit training sets with significantly fewer samples than it has parameters; (2) convolutional networks are more parameter-efficient than MLPs and ViTs, even on randomly labeled data; (3) while stochastic training is thought to have a regularizing effect, SGD actually finds minima that fit more training data than full-batch gradient descent; (4) the difference in capacity to fit correctly labeled and incorrectly labeled samples can be predictive of generalization; (5) ReLU activation functions result in finding minima that fit more data despite being designed to avoid vanishing and exploding gradients in deep architectures.

Simplifying Neural Network Training Under Class Imbalance

Real-world datasets are often highly class-imbalanced, which can adversely impact the performance of deep learning models. The majority of research on training neural networks under class imbalance has focused on specialized loss functions, sampling techniques, or two-stage training procedures. Notably, we demonstrate that simply tuning existing components of standard deep learning pipelines, such as the batch size, data augmentation, optimizer, and label smoothing, can achieve state-of-the-art performance without any such specialized class imbalance methods. We also provide key prescriptions and considerations for training under class imbalance, and an understanding of why imbalance methods succeed or fail.

A Performance-Driven Benchmark for Feature Selection in Tabular Deep Learning

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 overfitting 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. Motivated by the increasing popularity of tabular deep learning, 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 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.

From Explanation to Action: An End-to-End Human-in-the-loop Framework for Anomaly Reasoning and Management

Anomalies are often indicators of malfunction or inefficiency in various systems such as manufacturing, healthcare, finance, surveillance, to name a few. While the literature is abundant in effective detection algorithms due to this practical relevance, autonomous anomaly detection is rarely used in real-world scenarios. Especially in high-stakes applications, a human-in-the-loop is often involved in processes beyond detection such as verification and troubleshooting. In this work, we introduce ALARM (for Analyst-in-the-Loop Anomaly Reasoning and Management); an end-to-end framework that supports the anomaly mining cycle comprehensively, from detection to action. Besides unsupervised detection of emerging anomalies, it offers anomaly explanations and an interactive GUI for human-in-the-loop processes -- visual exploration, sense-making, and ultimately action-taking via designing new detection rules -- that help close ``the loop'' as the new rules complement rule-based supervised detection, typical of many deployed systems in practice. We demonstrate \method's efficacy through a series of case studies with fraud analysts from the financial industry.

BASED-XAI: Breaking Ablation Studies Down for Explainable Artificial Intelligence

Explainable artificial intelligence (XAI) methods lack ground truth. In its place, method developers have relied on axioms to determine desirable properties for their explanations' behavior. For high stakes uses of machine learning that require explainability, it is not sufficient to rely on axioms as the implementation, or its usage, can fail to live up to the ideal. As a result, there exists active research on validating the performance of XAI methods. The need for validation is especially magnified in domains with a reliance on XAI. A procedure frequently used to assess their utility, and to some extent their fidelity, is an ablation study. By perturbing the input variables in rank order of importance, the goal is to assess the sensitivity of the model's performance. Perturbing important variables should correlate with larger decreases in measures of model capability than perturbing less important features. While the intent is clear, the actual implementation details have not been studied rigorously for tabular data. Using five datasets, three XAI methods, four baselines, and three perturbations, we aim to show 1) how varying perturbations and adding simple guardrails can help to avoid potentially flawed conclusions, 2) how treatment of categorical variables is an important consideration in both post-hoc explainability and ablation studies, and 3) how to identify useful baselines for XAI methods and viable perturbations for ablation studies.

Transfer Learning with Deep Tabular Models

Recent work on deep learning for tabular data demonstrates the strong performance of deep tabular models, often bridging the gap between gradient boosted decision trees and neural networks. Accuracy aside, a major advantage of neural models is that they learn reusable features and are easily fine-tuned in new domains. This property is often exploited in computer vision and natural language applications, where transfer learning is indispensable when task-specific training data is scarce. In this work, we demonstrate that upstream data gives tabular neural networks a decisive advantage over widely used GBDT models. We propose a realistic medical diagnosis benchmark for tabular transfer learning, and we present a how-to guide for using upstream data to boost performance with a variety of tabular neural network architectures. Finally, we propose a pseudo-feature method for cases where the upstream and downstream feature sets differ, a tabular-specific problem widespread in real-world applications. Our code is available at https://github.com/LevinRoman/tabular-transfer-learning .

Counterfactual Explanations via Latent Space Projection and Interpolation

Counterfactual explanations represent the minimal change to a data sample that alters its predicted classification, typically from an unfavorable initial class to a desired target class. Counterfactuals help answer questions such as "what needs to change for this application to get accepted for a loan?". A number of recently proposed approaches to counterfactual generation give varying definitions of "plausible" counterfactuals and methods to generate them. However, many of these methods are computationally intensive and provide unconvincing explanations. Here we introduce SharpShooter, a method for binary classification that starts by creating a projected version of the input that classifies as the target class. Counterfactual candidates are then generated in latent space on the interpolation line between the input and its projection. We then demonstrate that our framework translates core characteristics of a sample to its counterfactual through the use of learned representations. Furthermore, we show that SharpShooter is competitive across common quality metrics on tabular and image datasets while being orders of magnitude faster than two comparable methods and excels at measures of realism, making it well-suited for high velocity machine learning applications which require timely explanations.

MetaBalance: High-Performance Neural Networks for Class-Imbalanced Data

Class-imbalanced data, in which some classes contain far more samples than others, is ubiquitous in real-world applications. Standard techniques for handling class-imbalance usually work by training on a re-weighted loss or on re-balanced data. Unfortunately, training overparameterized neural networks on such objectives causes rapid memorization of minority class data. To avoid this trap, we harness meta-learning, which uses both an ''outer-loop'' and an ''inner-loop'' loss, each of which may be balanced using different strategies. We evaluate our method, MetaBalance, on image classification, credit-card fraud detection, loan default prediction, and facial recognition tasks with severely imbalanced data, and we find that MetaBalance outperforms a wide array of popular re-sampling strategies.

SAINT: Improved Neural Networks for Tabular Data via Row Attention and Contrastive Pre-Training

Tabular data underpins numerous high-impact applications of machine learning from fraud detection to genomics and healthcare. Classical approaches to solving tabular problems, such as gradient boosting and random forests, are widely used by practitioners. However, recent deep learning methods have achieved a degree of performance competitive with popular techniques. We devise a hybrid deep learning approach to solving tabular data problems. Our method, SAINT, performs attention over both rows and columns, and it includes an enhanced embedding method. We also study a new contrastive self-supervised pre-training method for use when labels are scarce. SAINT consistently improves performance over previous deep learning methods, and it even outperforms gradient boosting methods, including XGBoost, CatBoost, and LightGBM, on average over a variety of benchmark tasks.

Latent-CF: A Simple Baseline for Reverse Counterfactual Explanations

In the environment of fair lending laws and the General Data Protection Regulation (GDPR), the ability to explain a model's prediction is of paramount importance. High quality explanations are the first step in assessing fairness. Counterfactuals are valuable tools for explainability. They provide actionable, comprehensible explanations for the individual who is subject to decisions made from the prediction. It is important to find a baseline for producing them. We propose a simple method for generating counterfactuals by using gradient descent to search in the latent space of an autoencoder and benchmark our method against approaches that search for counterfactuals in feature space. Additionally, we implement metrics to concretely evaluate the quality of the counterfactuals. We show that latent space counterfactual generation strikes a balance between the speed of basic feature gradient descent methods and the sparseness and authenticity of counterfactuals generated by more complex feature space oriented techniques.