Distribution shifts in time-series data are complex due to temporal dependencies, multivariable interactions, and trend changes. However, robust methods often rely on structural assumptions that lack thorough empirical validation, limiting their practical applicability. In order to support an empirically grounded inductive approach to research, we introduce our **T**ime-**S**eries **S**hift **A**ttribution (TSSA) framework, which analyzes *problem-specific* patterns of distribution shifts. Our framework attributes performance degradation from various types of shifts to each *temporal data property* in a detailed manner, supported by theoretical analysis of unbiasedness and asymptotic properties. Empirical studies in real-world healthcare applications highlight how the TSSA framework enhances the understanding of time-series shifts, facilitating reliable model deployment and driving targeted improvements from both algorithmic and data-centric perspectives.

Schema matching – the task of finding matches between attributes across disparate data sources with different tables and hierarchies – is critical for creating interoperable machine learning (ML)-ready data. Addressing this fundamental data-centric problem has wide implications, especially in domains like healthcare, finance and e-commerce — but also has the potential to benefit ML models more generally, by increasing the data available for ML model training. However, schema matching is a challenging ML task due to structural/hierarchical and semantic heterogeneity between different schemas. Previous ML approaches to automate schema matching have either required significant labeled data for model training, which is often unrealistic or suffer from poor zero-shot performance. To this end, we propose Matchmaker - a compositional language model program for schema matching, comprised of candidate generation, refinement and confidence scoring. Matchmaker also self-improves in a zero-shot manner without the need for labeled demonstrations via a novel optimization approach, which constructs synthetic in-context demonstrations to guide the language model’s reasoning process. Empirically, we demonstrate on real-world medical schema matching benchmarks that Matchmaker outperforms previous ML-based approaches, highlighting its potential to accelerate data integration and interoperability of ML-ready data.

Identification and appropriate handling of inconsistencies in data at deployment time is crucial to reliably use machine learning models. While recent data-centric methods are able to identify such inconsistencies with respect to the training set, they suffer from two key limitations: (1) suboptimality in settings where features exhibit statistical independencies, due to their usage of compressive representations and (2) lack of localization to pin-point why a sample might be flagged as inconsistent, which is important to guide future data collection. We solve these two fundamental limitations using directed acyclic graphs (DAGs) to encode the training set’s features probability distribution and independencies as a structure. Our method, called DAGnosis, leverages these structural interactions to bring valuable and insightful data-centric conclusions. DAGnosis unlocks the localization of the causes of inconsistencies on a DAG, an aspect overlooked by previous approaches. Moreover, we show empirically that leveraging these interactions (1) leads to more accurate conclusions in detecting inconsistencies, as well as (2) provides more detailed insights into why some samples are flagged.

Bayesian optimization (BO) is a powerful approach for optimizing complex and expensive-to-evaluate black-box functions. Its importance is underscored in many applications, notably including hyperparameter tuning, but its efficacy depends on efficiently balancing exploration and exploitation. While there has been substantial progress in BO methods, striking this balance remains a delicate process. In this light, we present \texttt{LLAMBO}, a novel approach that integrates the capabilities of Large Language Models (LLM) within BO. At a high level, we frame the BO problem in natural language, enabling LLMs to iteratively \emph{propose} and \emph{evaluate} promising solutions conditioned on historical evaluations. More specifically, we explore how combining contextual understanding, few-shot learning proficiency, and domain knowledge of LLMs can improve model-based BO. Our findings illustrate that \texttt{LLAMBO} is effective at zero-shot warmstarting, and enhances surrogate modeling and candidate sampling, especially in the early stages of search when observations are sparse. Our approach is performed in context and does not require LLM finetuning. Additionally, it is modular by design, allowing individual components to be integrated into existing BO frameworks, or function cohesively as an end-to-end method. We empirically validate \texttt{LLAMBO}'s efficacy on the problem of hyperparameter tuning, highlighting strong empirical performance across a range of diverse benchmarks, proprietary, and synthetic tasks.

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.

Constructing valid prediction intervals rather than point estimates is a well-established approach for uncertainty quantification in the regression setting. Models equipped with this capacity output an interval of values in which the ground truth target will fall with some prespecified probability. This is an essential requirement in many real-world applications where simple point predictions’ inability to convey the magnitude and frequency of errors renders them insufficient for high-stakes decisions. Quantile regression is a leading approach for obtaining such intervals via the empirical estimation of quantiles in the (non-parametric) distribution of outputs. This method is simple, computationally inexpensive, interpretable, assumption-free, and effective. However, it does require that the specific quantiles being learned are chosen a priori. This results in (a) intervals that are arbitrarily symmetric around the median which is sub-optimal for realistic skewed distributions, or (b) learning an excessive number of intervals. In this work, we propose Relaxed Quantile Regression (RQR), a direct alternative to quantile regression based interval construction that removes this arbitrary constraint whilst maintaining its strengths. We demonstrate that this added flexibility results in intervals with an improvement in desirable qualities (e.g. mean width) whilst retaining the essential coverage guarantees of quantile regression.

Machine Learning (ML) in low-data settings remains an underappreciated yet crucial problem. Hence, data augmentation methods to increase the sample size of datasets needed for ML are key to unlocking the transformative potential of ML in data-deprived regions and domains. Unfortunately, the limited training set constrains traditional tabular synthetic data generators in their ability to generate a large and diverse augmented dataset needed for ML tasks. To address this challenge, we introduce $\texttt{CLLM}$, which leverages the prior knowledge of Large Language Models (LLMs) for data augmentation in the low-data regime. However, not all the data generated by LLMs will improve downstream utility, as for any generative model. Consequently, we introduce a principled curation mechanism, leveraging learning dynamics, coupled with confidence and uncertainty metrics, to obtain a high-quality dataset. Empirically, on multiple real-world datasets, we demonstrate the superior performance of $\texttt{CLLM}$ in the low-data regime compared to conventional generators. Additionally, we provide insights into the LLM generation and curation mechanism, shedding light on the features that enable them to output high-quality augmented datasets.

Conducting experiments and gathering data for machine learning models is a complex and expensive endeavor, particularly when confronted with limited information. Typically, extensive _experiments_ to obtain features and labels come with a significant acquisition cost, making it impractical to carry out all of them. Therefore, it becomes crucial to strategically determine what to acquire to maximize the predictive performance while minimizing costs. To perform this task, existing data acquisition methods assume the availability of an initial dataset that is both fully-observed and labeled, crucially overlooking the **partial observability** of features characteristic of many real-world scenarios. In response to this challenge, we present Partially Observable Cost-Aware Active-Learning (POCA), a new learning approach aimed at improving model generalization in data-scarce and data-costly scenarios through label and/or feature acquisition. Introducing $\mu$POCA as an instantiation, we maximise the uncertainty reduction in the predictive model when obtaining labels and features, considering associated costs. $\mu$POCA enhance traditional Active Learning metrics based solely on the observed features by generating the unobserved features through Generative Surrogate Models, particularly Large Language Models (LLMs). We empirically validate $\mu$POCA across diverse tabular datasets, varying data availability, acquisition costs, and LLMs.

Real-world machine learning systems often encounter model performance degradation due to distributional shifts in the underlying data generating process (DGP). Existing approaches to addressing shifts, such as concept drift adaptation, are limited by their *reason-agnostic* nature. By choosing from a pre-defined set of actions, such methods implicitly assume that the causes of model degradation are irrelevant to what actions should be taken, limiting their ability to select appropriate adaptations. In this paper, we propose an alternative paradigm to overcome these limitations, called *self-healing machine learning* (SHML). Contrary to previous approaches, SHML autonomously diagnoses the reason for degradation and proposes diagnosis-based corrective actions. We formalize SHML as an optimization problem over a space of adaptation actions to minimize the expected risk under the shifted DGP. We introduce a theoretical framework for self-healing systems and build an agentic self-healing solution *$\mathcal{H}$-LLM* which uses large language models to perform self-diagnosis by reasoning about the structure underlying the DGP, and self-adaptation by proposing and evaluating corrective actions. Empirically, we analyze different components of *$\mathcal{H}$-LLM* to understand *why* and *when* it works, demonstrating the potential of self-healing ML.

The predominant *de facto* paradigm of testing ML models relies on either using only held-out data to compute aggregate evaluation metrics or by assessing the performance on different subgroups. However, such *data-only testing* methods operate under the restrictive assumption that the available empirical data is the sole input for testing ML models, disregarding valuable contextual information that could guide model testing. In this paper, we challenge the go-to approach of *data-only testing* and introduce *Context-Aware Testing* (CAT) which uses context as an inductive bias to guide the search for meaningful model failures. We instantiate the first CAT system, *SMART Testing*, which employs large language models to hypothesize relevant and likely failures, which are evaluated on data using a *self-falsification mechanism*. Through empirical evaluations in diverse settings, we show that SMART automatically identifies more relevant and impactful failures than alternatives, demonstrating the potential of CAT as a testing paradigm.

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.

Directed acyclic graphs (DAGs) encode a lot of information about a particular distribution in their structure. However, compute required to infer these structures is typically super-exponential in the number of variables, as inference requires a sweep of a combinatorially large space of potential structures. That is, until recent advances made it possible to search this space using a differentiable metric, drastically reducing search time. While this technique--- named NOTEARS ---is widely considered a seminal work in DAG-discovery, it concedes an important property in favour of differentiability: transportability. To be transportable, the structures discovered on one dataset must apply to another dataset from the same domain. We introduce D-Struct which recovers transportability in the discovered structures through a novel architecture and loss function while remaining fully differentiable. Because D-Struct remains differentiable, our method can be easily adopted in existing differentiable architectures, as was previously done with NOTEARS. In our experiments, we empirically validate D-Struct with respect to edge accuracy and structural Hamming distance in a variety of settings.

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.

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.

Data quality is crucial for robust machine learning algorithms, with the recent interest in data-centric AI emphasizing the importance of training data characterization. However, current data characterization methods are largely focused on classification settings, with regression settings largely understudied. To address this, we introduce TRIAGE, a novel data characterization framework tailored to regression tasks and compatible with a broad class of regressors. TRIAGE utilizes conformal predictive distributions to provide a model-agnostic scoring method, the TRIAGE score. We operationalize the score to analyze individual samples' training dynamics and characterize samples as under-, over-, or well-estimated by the model. We show that TRIAGE's characterization is consistent and highlight its utility to improve performance via data sculpting/filtering, in multiple regression settings. Additionally, beyond sample level, we show TRIAGE enables new approaches to dataset selection and feature acquisition. Overall, TRIAGE highlights the value unlocked by data characterization in real-world regression applications.

Uncertainty quantification (UQ) is essential for creating trustworthy machine learning models. Recent years have seen a steep rise in UQ methods that can flag suspicious examples, however, it is often unclear what exactly these methods identify. In this work, we propose a framework for categorizing uncertain examples flagged by UQ methods. We introduce the confusion density matrix---a kernel-based approximation of the misclassification density---and use this to categorize suspicious examples identified by a given uncertainty method into three classes: out-of-distribution (OOD) examples, boundary (Bnd) examples, and examples in regions of high in-distribution misclassification (IDM). Through extensive experiments, we show that our framework provides a new and distinct perspective for assessing differences between uncertainty quantification methods, thereby forming a valuable assessment benchmark.

Systematic quantification of data quality is critical for consistent model performance. Prior works have focused on out-of-distribution data. Instead, we tackle an understudied yet equally important problem of characterizing incongruous regions of in-distribution (ID) data, which may arise from feature space heterogeneity. To this end, we propose a paradigm shift with Data-SUITE: a data-centric AI framework to identify these regions, independent of a task-specific model. Data-SUITE leverages copula modeling, representation learning, and conformal prediction to build feature-wise confidence interval estimators based on a set of training instances. These estimators can be used to evaluate the congruence of test instances with respect to the training set, to answer two practically useful questions: (1) which test instances will be reliably predicted by a model trained with the training instances? and (2) can we identify incongruous regions of the feature space so that data owners understand the data’s limitations or guide future data collection? We empirically validate Data-SUITE’s performance and coverage guarantees and demonstrate on cross-site medical data, biased data, and data with concept drift, that Data-SUITE best identifies ID regions where a downstream model may be reliable (independent of said model). We also illustrate how these identified regions can provide insights into datasets and highlight their limitations.

Estimating counterfactual outcomes over time has the potential to unlock personalized healthcare by assisting decision-makers to answer "what-if" questions. Existing causal inference approaches typically consider regular, discrete-time intervals between observations and treatment decisions and hence are unable to naturally model irregularly sampled data, which is the common setting in practice. To handle arbitrary observation patterns, we interpret the data as samples from an underlying continuous-time process and propose to model its latent trajectory explicitly using the mathematics of controlled differential equations. This leads to a new approach, the Treatment Effect Neural Controlled Differential Equation (TE-CDE), that allows the potential outcomes to be evaluated at any time point. In addition, adversarial training is used to adjust for time-dependent confounding which is critical in longitudinal settings and is an added challenge not encountered in conventional time series. To assess solutions to this problem, we propose a controllable simulation environment based on a model of tumor growth for a range of scenarios with irregular sampling reflective of a variety of clinical scenarios. TE-CDE consistently outperforms existing approaches in all scenarios with irregular sampling.

High model performance, on average, can hide that models may systematically underperform on subgroups of the data. We consider the tabular setting, which surfaces the unique issue of outcome heterogeneity - this is prevalent in areas such as healthcare, where patients with similar features can have different outcomes, thus making reliable predictions challenging. To tackle this, we propose Data-IQ, a framework to systematically stratify examples into subgroups with respect to their outcomes. We do this by analyzing the behavior of individual examples during training, based on their predictive confidence and, importantly, the aleatoric (data) uncertainty. Capturing the aleatoric uncertainty permits a principled characterization and then subsequent stratification of data examples into three distinct subgroups (Easy, Ambiguous, Hard). We experimentally demonstrate the benefits of Data-IQ on four real-world medical datasets. We show that Data-IQ's characterization of examples is most robust to variation across similarly performant (yet different models), compared to baselines. Since Data-IQ can be used with any ML model (including neural networks, gradient boosting etc.), this property ensures consistency of data characterization, while allowing flexible model selection. Taking this a step further, we demonstrate that the subgroups enable us to construct new approaches to both feature acquisition and dataset selection. Furthermore, we highlight how the subgroups can inform reliable model usage, noting the significant impact of the Ambiguous subgroup on model generalization.