Dissecting Sample Hardness: A Fine-Grained Analysis of Hardness Characterization Methods for Data-Centric AI

Characterizing samples that are difficult to learn from is crucial to developing highly performant ML models. This has led to numerous Hardness Characterization Methods (HCMs) that aim to identify "hard" samples. However, there is a lack of consensus regarding the definition and evaluation of "hardness". Unfortunately, current HCMs have only been evaluated on specific types of hardness and often only qualitatively or with respect to downstream performance, overlooking the fundamental quantitative identification task. We address this gap by presenting a fine-grained taxonomy of hardness types. Additionally, we propose the Hardness Characterization Analysis Toolkit (H-CAT), which supports comprehensive and quantitative benchmarking of HCMs across the hardness taxonomy and can easily be extended to new HCMs, hardness types, and datasets. We use H-CAT to evaluate 13 different HCMs across 8 hardness types. This comprehensive evaluation encompassing over 14K setups uncovers strengths and weaknesses of different HCMs, leading to practical tips to guide HCM selection and future development. Our findings highlight the need for more comprehensive HCM evaluation, while we hope our hardness taxonomy and toolkit will advance the principled evaluation and uptake of data-centric AI methods.

A Neural Framework for Generalized Causal Sensitivity Analysis

Unobserved confounding is common in many applications, making causal inference from observational data challenging. As a remedy, causal sensitivity analysis is an important tool to draw causal conclusions under unobserved confounding with mathematical guarantees. In this paper, we propose NeuralCSA, a neural framework for generalized causal sensitivity analysis. Unlike previous work, our framework is compatible with (i) a large class of sensitivity models, including the marginal sensitivity model, f-sensitivity models, and Rosenbaum's sensitivity model; (ii) different treatment types (i.e., binary and continuous); and (iii) different causal queries, including (conditional) average treatment effects and simultaneous effects on multiple outcomes. The generality of \frameworkname is achieved by learning a latent distribution shift that corresponds to a treatment intervention using two conditional normalizing flows. We provide theoretical guarantees that NeuralCSA is able to infer valid bounds on the causal query of interest and also demonstrate this empirically using both simulated and real-world data.

Can You Rely on Your Model Evaluation? Improving Model Evaluation with Synthetic Test Data

Evaluating the performance of machine learning models on diverse and underrepresented subgroups is essential for ensuring fairness and reliability in real-world applications. However, accurately assessing model performance becomes challenging due to two main issues: (1) a scarcity of test data, especially for small subgroups, and (2) possible distributional shifts in the model's deployment setting, which may not align with the available test data. In this work, we introduce 3S Testing, a deep generative modeling framework to facilitate model evaluation by generating synthetic test sets for small subgroups and simulating distributional shifts. Our experiments demonstrate that 3S Testing outperforms traditional baselines -- including real test data alone -- in estimating model performance on minority subgroups and under plausible distributional shifts. In addition, 3S offers intervals around its performance estimates, exhibiting superior coverage of the ground truth compared to existing approaches. Overall, these results raise the question of whether we need a paradigm shift away from limited real test data towards synthetic test data.

Redefining Digital Health Interfaces with Large Language Models

Digital health tools have the potential to significantly improve the delivery of healthcare services. However, their use remains comparatively limited due, in part, to challenges surrounding usability and trust. Recently, Large Language Models (LLMs) have emerged as general-purpose models with the ability to process complex information and produce human-quality text, presenting a wealth of potential applications in healthcare. Directly applying LLMs in clinical settings is not straightforward, with LLMs susceptible to providing inconsistent or nonsensical answers. We demonstrate how LLMs can utilize external tools to provide a novel interface between clinicians and digital technologies. This enhances the utility and practical impact of digital healthcare tools and AI models while addressing current issues with using LLM in clinical settings such as hallucinations. We illustrate our approach with examples from cardiovascular disease and diabetes risk prediction, highlighting the benefit compared to traditional interfaces for digital tools.

Machine Learning with Requirements: a Manifesto

In the recent years, machine learning has made great advancements that have been at the root of many breakthroughs in different application domains. However, it is still an open issue how make them applicable to high-stakes or safety-critical application domains, as they can often be brittle and unreliable. In this paper, we argue that requirements definition and satisfaction can go a long way to make machine learning models even more fitting to the real world, especially in critical domains. To this end, we present two problems in which (i) requirements arise naturally, (ii) machine learning models are or can be fruitfully deployed, and (iii) neglecting the requirements can have dramatic consequences. We show how the requirements specification can be fruitfully integrated into the standard machine learning development pipeline, proposing a novel pyramid development process in which requirements definition may impact all the subsequent phases in the pipeline, and viceversa.

TANGOS: Regularizing Tabular Neural Networks through Gradient Orthogonalization and Specialization

Despite their success with unstructured data, deep neural networks are not yet a panacea for structured tabular data. In the tabular domain, their efficiency crucially relies on various forms of regularization to prevent overfitting and provide strong generalization performance. Existing regularization techniques include broad modelling decisions such as choice of architecture, loss functions, and optimization methods. In this work, we introduce Tabular Neural Gradient Orthogonalization and Specialization (TANGOS), a novel framework for regularization in the tabular setting built on latent unit attributions. The gradient attribution of an activation with respect to a given input feature suggests how the neuron attends to that feature, and is often employed to interpret the predictions of deep networks. In TANGOS, we take a different approach and incorporate neuron attributions directly into training to encourage orthogonalization and specialization of latent attributions in a fully-connected network. Our regularizer encourages neurons to focus on sparse, non-overlapping input features and results in a set of diverse and specialized latent units. In the tabular domain, we demonstrate that our approach can lead to improved out-of-sample generalization performance, outperforming other popular regularization methods. We provide insight into why our regularizer is effective and demonstrate that TANGOS can be applied jointly with existing methods to achieve even greater generalization performance.

SurvivalGAN: Generating Time-to-Event Data for Survival Analysis

Synthetic data is becoming an increasingly promising technology, and successful applications can improve privacy, fairness, and data democratization. While there are many methods for generating synthetic tabular data, the task remains non-trivial and unexplored for specific scenarios. One such scenario is survival data. Here, the key difficulty is censoring: for some instances, we are not aware of the time of event, or if one even occurred. Imbalances in censoring and time horizons cause generative models to experience three new failure modes specific to survival analysis: (1) generating too few at-risk members; (2) generating too many at-risk members; and (3) censoring too early. We formalize these failure modes and provide three new generative metrics to quantify them. Following this, we propose SurvivalGAN, a generative model that handles survival data firstly by addressing the imbalance in the censoring and event horizons, and secondly by using a dedicated mechanism for approximating time-to-event/censoring. We evaluate this method via extensive experiments on medical datasets. SurvivalGAN outperforms multiple baselines at generating survival data, and in particular addresses the failure modes as measured by the new metrics, in addition to improving downstream performance of survival models trained on the synthetic data.

Improving Adaptive Conformal Prediction Using Self-Supervised Learning

Conformal prediction is a powerful distribution-free tool for uncertainty quantification, establishing valid prediction intervals with finite-sample guarantees. To produce valid intervals which are also adaptive to the difficulty of each instance, a common approach is to compute normalized nonconformity scores on a separate calibration set. Self-supervised learning has been effectively utilized in many domains to learn general representations for downstream predictors. However, the use of self-supervision beyond model pretraining and representation learning has been largely unexplored. In this work, we investigate how self-supervised pretext tasks can improve the quality of the conformal regressors, specifically by improving the adaptability of conformal intervals. We train an auxiliary model with a self-supervised pretext task on top of an existing predictive model and use the self-supervised error as an additional feature to estimate nonconformity scores. We empirically demonstrate the benefit of the additional information using both synthetic and real data on the efficiency (width), deficit, and excess of conformal prediction intervals.

DC-Check: A Data-Centric AI checklist to guide the development of reliable machine learning systems

While there have been a number of remarkable breakthroughs in machine learning (ML), much of the focus has been placed on model development. However, to truly realize the potential of machine learning in real-world settings, additional aspects must be considered across the ML pipeline. Data-centric AI is emerging as a unifying paradigm that could enable such reliable end-to-end pipelines. However, this remains a nascent area with no standardized framework to guide practitioners to the necessary data-centric considerations or to communicate the design of data-centric driven ML systems. To address this gap, we propose DC-Check, an actionable checklist-style framework to elicit data-centric considerations at different stages of the ML pipeline: Data, Training, Testing, and Deployment. This data-centric lens on development aims to promote thoughtfulness and transparency prior to system development. Additionally, we highlight specific data-centric AI challenges and research opportunities. DC-Check is aimed at both practitioners and researchers to guide day-to-day development. As such, to easily engage with and use DC-Check and associated resources, we provide a DC-Check companion website (https://www.vanderschaar-lab.com/dc-check/). The website will also serve as an updated resource as methods and tooling evolve over time.

Composite Feature Selection using Deep Ensembles

In many real world problems, features do not act alone but in combination with each other. For example, in genomics, diseases might not be caused by any single mutation but require the presence of multiple mutations. Prior work on feature selection either seeks to identify individual features or can only determine relevant groups from a predefined set. We investigate the problem of discovering groups of predictive features without predefined grouping. To do so, we define predictive groups in terms of linear and non-linear interactions between features. We introduce a novel deep learning architecture that uses an ensemble of feature selection models to find predictive groups, without requiring candidate groups to be provided. The selected groups are sparse and exhibit minimum overlap. Furthermore, we propose a new metric to measure similarity between discovered groups and the ground truth. We demonstrate the utility of our model on multiple synthetic tasks and semi-synthetic chemistry datasets, where the ground truth structure is known, as well as an image dataset and a real-world cancer dataset.