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Calibrated uncertainty estimates in machine learning are crucial to many fields such as autonomous vehicles, medicine, and weather and climate forecasting. While there is extensive literature on uncertainty calibration for classification,…

Machine Learning · Computer Science 2021-03-16 Eric Zelikman , Christopher Healy , Sharon Zhou , Anand Avati

Counterfactual Explanations (CEs) have emerged as a major paradigm in explainable AI research, providing recourse recommendations for users affected by the decisions of machine learning models. However, CEs found by existing methods often…

Machine Learning · Computer Science 2024-11-25 Junqi Jiang , Francesco Leofante , Antonio Rago , Francesca Toni

Feature importance estimates that inform users about the degree to which given inputs influence the output of a predictive model are crucial for understanding, validating, and interpreting machine-learning models. However, providing fast…

Machine Learning · Computer Science 2019-10-29 Patrick Schwab , Walter Karlen

Counterfactual explanations (CEs) are a powerful means for understanding how decisions made by algorithms can be changed. Researchers have proposed a number of desiderata that CEs should meet to be practically useful, such as requiring…

Machine Learning · Computer Science 2022-09-26 Marco Virgolin , Saverio Fracaros

Data-sparse settings such as robotic manipulation, molecular physics, and galaxy morphology classification are some of the hardest domains for deep learning. For these problems, equivariant networks can help improve modeling across…

Machine Learning · Computer Science 2026-01-30 Edward Berman , Jacob Ginesin , Marco Pacini , Robin Walters

Trustworthiness in neural networks is crucial for their deployment in critical applications, where reliability, confidence, and uncertainty play pivotal roles in decision-making. Traditional performance metrics such as accuracy and…

Machine Learning · Computer Science 2025-09-05 Koffi Ismael Ouattara , Ioannis Krontiris , Theo Dimitrakos , Frank Kargl

Although Gaussian processes (GPs) with deep kernels have been successfully used for meta-learning in regression tasks, its uncertainty estimation performance can be poor. We propose a meta-learning method for calibrating deep kernel GPs for…

Machine Learning · Statistics 2023-12-14 Tomoharu Iwata , Atsutoshi Kumagai

Modern neural networks have found to be miscalibrated in terms of confidence calibration, i.e., their predicted confidence scores do not reflect the observed accuracy or precision. Recent work has introduced methods for post-hoc confidence…

Computer Vision and Pattern Recognition · Computer Science 2021-09-22 Fabian Küppers , Jan Kronenberger , Jonas Schneider , Anselm Haselhoff

We present a scheme to obtain an inexpensive and reliable estimate of the uncertainty associated with the predictions of a machine-learning model of atomic and molecular properties. The scheme is based on resampling, with multiple models…

Chemical Physics · Physics 2025-10-06 Felix Musil , Michael J. Willatt , Mikhail A. Langovoy , Michele Ceriotti

Quantifying uncertainty of predictions has been identified as one way to develop more trustworthy artificial intelligence (AI) models beyond conventional reporting of performance metrics. When considering their role in a clinical decision…

For applications of machine learning in critical decisions, explainability is a primary concern, and often a regulatory requirement. Local linear methods for generating explanations, such as LIME and SHAP, have been criticized for being…

Machine Learning · Computer Science 2026-03-25 Joseph L. Breeden

Accurate quantification of uncertainty is crucial for real-world applications of machine learning. However, modern deep neural networks still produce unreliable predictive uncertainty, often yielding over-confident predictions. In this…

Machine Learning · Computer Science 2020-10-29 Peng Cui , Wenbo Hu , Jun Zhu

Recently, combinations of generative and Bayesian machine learning have been introduced in particle physics for both fast detector simulation and inference tasks. These neural networks aim to quantify the uncertainty on the generated…

Machine Learning · Computer Science 2024-11-21 Sebastian Bieringer , Sascha Diefenbacher , Gregor Kasieczka , Mathias Trabs

Predicting not only the target but also an accurate measure of uncertainty is important for many machine learning applications and in particular safety-critical ones. In this work we study the calibration of uncertainty prediction for…

Machine Learning · Computer Science 2020-02-04 Dan Levi , Liran Gispan , Niv Giladi , Ethan Fetaya

Explanation methods help understand the reasons for a model's prediction. These methods are increasingly involved in model debugging, performance optimization, and gaining insights into the workings of a model. With such critical…

Machine Learning · Computer Science 2025-04-16 Mihir Mulye , Matias Valdenegro-Toro

Deep neural networks are powerful tools to detect hidden patterns in data and leverage them to make predictions, but they are not designed to understand uncertainty and estimate reliable probabilities. In particular, they tend to be…

Machine Learning · Statistics 2022-11-10 Bat-Sheva Einbinder , Yaniv Romano , Matteo Sesia , Yanfei Zhou

Model miscalibration has been frequently identified in modern deep neural networks. Recent work aims to improve model calibration directly through a differentiable calibration proxy. However, the calibration produced is often biased due to…

Machine Learning · Computer Science 2024-06-26 Cheng Wang , Jacek Golebiowski

Machine learning models are widely used in real-world applications. However, their complexity makes it often challenging to interpret the rationale behind their decisions. Counterfactual explanations (CEs) have emerged as a viable solution…

Machine Learning · Computer Science 2024-03-04 Muhammad Suffian , Jose M. Alonso-Moral , Alessandro Bogliolo

Reliable deep learning models require not only accurate predictions but also well-calibrated confidence estimates to ensure dependable uncertainty estimation. This is crucial in safety-critical applications like autonomous driving, which…

Computer Vision and Pattern Recognition · Computer Science 2025-05-14 Hanieh Shojaei Miandashti , Qianqian Zou , Claus Brenner

While machine learning models have achieved unprecedented success in real-world applications, they might make biased/unfair decisions for specific demographic groups and hence result in discriminative outcomes. Although research efforts…

Machine Learning · Computer Science 2022-12-08 Yuying Zhao , Yu Wang , Tyler Derr