arXiv subjects

Mihaela van der Schaar

Publications and source records attributed to Mihaela van der Schaar.

At least 145 records · Page 8Linked to original sources

arXiv2023

What is Flagged in Uncertainty Quantification? Latent Density Models for Uncertainty Categorization

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 in classification tasks. 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.

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arXiv2023

Accountability in Offline Reinforcement Learning: Explaining Decisions with a Corpus of Examples

Learning controllers with offline data in decision-making systems is an essential area of research due to its potential to reduce the risk of applications in real-world systems. However, in responsibility-sensitive settings such as healthcare, decision accountability is of paramount importance, yet has not been adequately addressed by the literature. This paper introduces the Accountable Offline Controller (AOC) that employs the offline dataset as the Decision Corpus and performs accountable control based on a tailored selection of examples, referred to as the Corpus Subset. AOC operates effectively in low-data scenarios, can be extended to the strictly offline imitation setting, and displays qualities of both conservation and adaptability. We assess AOC's performance in both simulated and real-world healthcare scenarios, emphasizing its capability to manage offline control tasks with high levels of performance while maintaining accountability.

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arXiv2023

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.

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arXiv2023

Reimagining Synthetic Tabular Data Generation through Data-Centric AI: A Comprehensive Benchmark

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.

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arXiv2023

Evaluating the Robustness of Interpretability Methods through Explanation Invariance and Equivariance

Interpretability methods are valuable only if their explanations faithfully describe the explained model. In this work, we consider neural networks whose predictions are invariant under a specific symmetry group. This includes popular architectures, ranging from convolutional to graph neural networks. Any explanation that faithfully explains this type of model needs to be in agreement with this invariance property. We formalize this intuition through the notion of explanation invariance and equivariance by leveraging the formalism from geometric deep learning. Through this rigorous formalism, we derive (1) two metrics to measure the robustness of any interpretability method with respect to the model symmetry group; (2) theoretical robustness guarantees for some popular interpretability methods and (3) a systematic approach to increase the invariance of any interpretability method with respect to a symmetry group. By empirically measuring our metrics for explanations of models associated with various modalities and symmetry groups, we derive a set of 5 guidelines to allow users and developers of interpretability methods to produce robust explanations.

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arXiv2023

Synthetic data, real errors: how (not) to publish and use synthetic data

Generating synthetic data through generative models is gaining interest in the ML community and beyond, promising a future where datasets can be tailored to individual needs. Unfortunately, synthetic data is usually not perfect, resulting in potential errors in downstream tasks. In this work we explore how the generative process affects the downstream ML task. We show that the naive synthetic data approach -- using synthetic data as if it is real -- leads to downstream models and analyses that do not generalize well to real data. As a first step towards better ML in the synthetic data regime, we introduce Deep Generative Ensemble (DGE) -- a framework inspired by Deep Ensembles that aims to implicitly approximate the posterior distribution over the generative process model parameters. DGE improves downstream model training, evaluation, and uncertainty quantification, vastly outperforming the naive approach on average. The largest improvements are achieved for minority classes and low-density regions of the original data, for which the generative uncertainty is largest.

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arXiv2023

Differentiable and Transportable Structure Learning

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.

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arXiv2023

Interpretable Medical Diagnostics with Structured Data Extraction by Large Language Models

Tabular data is often hidden in text, particularly in medical diagnostic reports. Traditional machine learning (ML) models designed to work with tabular data, cannot effectively process information in such form. On the other hand, large language models (LLMs) which excel at textual tasks, are probably not the best tool for modeling tabular data. Therefore, we propose a novel, simple, and effective methodology for extracting structured tabular data from textual medical reports, called TEMED-LLM. Drawing upon the reasoning capabilities of LLMs, TEMED-LLM goes beyond traditional extraction techniques, accurately inferring tabular features, even when their names are not explicitly mentioned in the text. This is achieved by combining domain-specific reasoning guidelines with a proposed data validation and reasoning correction feedback loop. By applying interpretable ML models such as decision trees and logistic regression over the extracted and validated data, we obtain end-to-end interpretable predictions. We demonstrate that our approach significantly outperforms state-of-the-art text classification models in medical diagnostics. Given its predictive performance, simplicity, and interpretability, TEMED-LLM underscores the potential of leveraging LLMs to improve the performance and trustworthiness of ML models in medical applications.

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arXiv2023

Accounting For Informative Sampling When Learning to Forecast Treatment Outcomes Over Time

Machine learning (ML) holds great potential for accurately forecasting treatment outcomes over time, which could ultimately enable the adoption of more individualized treatment strategies in many practical applications. However, a significant challenge that has been largely overlooked by the ML literature on this topic is the presence of informative sampling in observational data. When instances are observed irregularly over time, sampling times are typically not random, but rather informative -- depending on the instance's characteristics, past outcomes, and administered treatments. In this work, we formalize informative sampling as a covariate shift problem and show that it can prohibit accurate estimation of treatment outcomes if not properly accounted for. To overcome this challenge, we present a general framework for learning treatment outcomes in the presence of informative sampling using inverse intensity-weighting, and propose a novel method, TESAR-CDE, that instantiates this framework using Neural CDEs. Using a simulation environment based on a clinical use case, we demonstrate the effectiveness of our approach in learning under informative sampling.

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arXiv2023

U-PASS: an Uncertainty-guided deep learning Pipeline for Automated Sleep Staging

As machine learning becomes increasingly prevalent in critical fields such as healthcare, ensuring the safety and reliability of machine learning systems becomes paramount. A key component of reliability is the ability to estimate uncertainty, which enables the identification of areas of high and low confidence and helps to minimize the risk of error. In this study, we propose a machine learning pipeline called U-PASS tailored for clinical applications that incorporates uncertainty estimation at every stage of the process, including data acquisition, training, and model deployment. The training process is divided into a supervised pre-training step and a semi-supervised finetuning step. We apply our uncertainty-guided deep learning pipeline to the challenging problem of sleep staging and demonstrate that it systematically improves performance at every stage. By optimizing the training dataset, actively seeking informative samples, and deferring the most uncertain samples to an expert, we achieve an expert-level accuracy of 85% on a challenging clinical dataset of elderly sleep apnea patients, representing a significant improvement over the baseline accuracy of 75%. U-PASS represents a promising approach to incorporating uncertainty estimation into machine learning pipelines, thereby improving their reliability and unlocking their potential in clinical settings.

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arXiv2023

In Search of Insights, Not Magic Bullets: Towards Demystification of the Model Selection Dilemma in Heterogeneous Treatment Effect Estimation

Personalized treatment effect estimates are often of interest in high-stakes applications -- thus, before deploying a model estimating such effects in practice, one needs to be sure that the best candidate from the ever-growing machine learning toolbox for this task was chosen. Unfortunately, due to the absence of counterfactual information in practice, it is usually not possible to rely on standard validation metrics for doing so, leading to a well-known model selection dilemma in the treatment effect estimation literature. While some solutions have recently been investigated, systematic understanding of the strengths and weaknesses of different model selection criteria is still lacking. In this paper, instead of attempting to declare a global `winner', we therefore empirically investigate success- and failure modes of different selection criteria. We highlight that there is a complex interplay between selection strategies, candidate estimators and the data used for comparing them, and provide interesting insights into the relative (dis)advantages of different criteria alongside desiderata for the design of further illuminating empirical studies in this context.

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arXiv2023

Safe AI for health and beyond -- Monitoring to transform a health service

Machine learning techniques are effective for building predictive models because they identify patterns in large datasets. Development of a model for complex real-life problems often stop at the point of publication, proof of concept or when made accessible through some mode of deployment. However, a model in the medical domain risks becoming obsolete as patient demographics, systems and clinical practices change. The maintenance and monitoring of predictive model performance post-publication is crucial to enable their safe and effective long-term use. We will assess the infrastructure required to monitor the outputs of a machine learning algorithm, and present two scenarios with examples of monitoring and updates of models, firstly on a breast cancer prognosis model trained on public longitudinal data, and secondly on a neurodegenerative stratification algorithm that is currently being developed and tested in clinic.

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arXiv2023

Adaptive Identification of Populations with Treatment Benefit in Clinical Trials: Machine Learning Challenges and Solutions

We study the problem of adaptively identifying patient subpopulations that benefit from a given treatment during a confirmatory clinical trial. This type of adaptive clinical trial has been thoroughly studied in biostatistics, but has been allowed only limited adaptivity so far. Here, we aim to relax classical restrictions on such designs and investigate how to incorporate ideas from the recent machine learning literature on adaptive and online experimentation to make trials more flexible and efficient. We find that the unique characteristics of the subpopulation selection problem -- most importantly that (i) one is usually interested in finding subpopulations with any treatment benefit (and not necessarily the single subgroup with largest effect) given a limited budget and that (ii) effectiveness only has to be demonstrated across the subpopulation on average -- give rise to interesting challenges and new desiderata when designing algorithmic solutions. Building on these findings, we propose AdaGGI and AdaGCPI, two meta-algorithms for subpopulation construction. We empirically investigate their performance across a range of simulation scenarios and derive insights into their (dis)advantages across different settings.

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arXiv2023

Learning Representations without Compositional Assumptions

This paper addresses unsupervised representation learning on tabular data containing multiple views generated by distinct sources of measurement. Traditional methods, which tackle this problem using the multi-view framework, are constrained by predefined assumptions that assume feature sets share the same information and representations should learn globally shared factors. However, this assumption is not always valid for real-world tabular datasets with complex dependencies between feature sets, resulting in localized information that is harder to learn. To overcome this limitation, we propose a data-driven approach that learns feature set dependencies by representing feature sets as graph nodes and their relationships as learnable edges. Furthermore, we introduce LEGATO, a novel hierarchical graph autoencoder that learns a smaller, latent graph to aggregate information from multiple views dynamically. This approach results in latent graph components that specialize in capturing localized information from different regions of the input, leading to superior downstream performance.

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arXiv2023

Neural Laplace Control for Continuous-time Delayed Systems

Many real-world offline reinforcement learning (RL) problems involve continuous-time environments with delays. Such environments are characterized by two distinctive features: firstly, the state x(t) is observed at irregular time intervals, and secondly, the current action a(t) only affects the future state x(t + g) with an unknown delay g > 0. A prime example of such an environment is satellite control where the communication link between earth and a satellite causes irregular observations and delays. Existing offline RL algorithms have achieved success in environments with irregularly observed states in time or known delays. However, environments involving both irregular observations in time and unknown delays remains an open and challenging problem. To this end, we propose Neural Laplace Control, a continuous-time model-based offline RL method that combines a Neural Laplace dynamics model with a model predictive control (MPC) planner--and is able to learn from an offline dataset sampled with irregular time intervals from an environment that has a inherent unknown constant delay. We show experimentally on continuous-time delayed environments it is able to achieve near expert policy performance.

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arXiv2023

Beyond Privacy: Navigating the Opportunities and Challenges of Synthetic Data

Generating synthetic data through generative models is gaining interest in the ML community and beyond. In the past, synthetic data was often regarded as a means to private data release, but a surge of recent papers explore how its potential reaches much further than this -- from creating more fair data to data augmentation, and from simulation to text generated by ChatGPT. In this perspective we explore whether, and how, synthetic data may become a dominant force in the machine learning world, promising a future where datasets can be tailored to individual needs. Just as importantly, we discuss which fundamental challenges the community needs to overcome for wider relevance and application of synthetic data -- the most important of which is quantifying how much we can trust any finding or prediction drawn from synthetic data.

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arXiv2023

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.

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arXiv2023

To Impute or not to Impute? Missing Data in Treatment Effect Estimation

Missing data is a systemic problem in practical scenarios that causes noise and bias when estimating treatment effects. This makes treatment effect estimation from data with missingness a particularly tricky endeavour. A key reason for this is that standard assumptions on missingness are rendered insufficient due to the presence of an additional variable, treatment, besides the input (e.g. an individual) and the label (e.g. an outcome). The treatment variable introduces additional complexity with respect to why some variables are missing that is not fully explored by previous work. In our work we introduce mixed confounded missingness (MCM), a new missingness mechanism where some missingness determines treatment selection and other missingness is determined by treatment selection. Given MCM, we show that naively imputing all data leads to poor performing treatment effects models, as the act of imputation effectively removes information necessary to provide unbiased estimates. However, no imputation at all also leads to biased estimates, as missingness determined by treatment introduces bias in covariates. Our solution is selective imputation, where we use insights from MCM to inform precisely which variables should be imputed and which should not. We empirically demonstrate how various learners benefit from selective imputation compared to other solutions for missing data. We highlight that our experiments encompass both average treatment effects and conditional average treatment effects.

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