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Molecular property prediction is a crucial task that guides the design of new compounds, including drugs and materials. While explainable artificial intelligence methods aim to scrutinize model predictions by identifying influential…

Machine Learning · Computer Science 2025-08-27 Łukasz Janisiów , Marek Kochańczyk , Bartosz Zieliński , Tomasz Danel

Understanding why a model makes a certain prediction can be as crucial as the prediction's accuracy in many applications. However, the highest accuracy for large modern datasets is often achieved by complex models that even experts struggle…

Artificial Intelligence · Computer Science 2017-11-28 Scott Lundberg , Su-In Lee

Image attribution analysis seeks to highlight the feature representations learned by visual models such that the highlighted feature maps can reflect the pixel-wise importance of inputs. Gradient integration is a building block in the…

Computer Vision and Pattern Recognition · Computer Science 2025-06-26 Róisín Luo , James McDermott , Colm O'Riordan

Generative models, like large language models, are becoming increasingly relevant in our daily lives, yet a theoretical framework to assess their generalization behavior and uncertainty does not exist. Particularly, the problem of…

Machine Learning · Computer Science 2024-07-11 Sebastian G. Gruber , Florian Buettner

Recent advances in Neural Variational Inference allowed for a renaissance in latent variable models in a variety of domains involving high-dimensional data. While traditional variational methods derive an analytical approximation for the…

Machine Learning · Computer Science 2019-08-20 Alexander I. Cowen-Rivers , Pasquale Minervini , Tim Rocktaschel , Matko Bosnjak , Sebastian Riedel , Jun Wang

Probabilistic classifiers output a probability distribution on target classes rather than just a class prediction. Besides providing a clear separation of prediction and decision making, the main advantage of probabilistic models is their…

Machine Learning · Computer Science 2019-02-20 Juozas Vaicenavicius , David Widmann , Carl Andersson , Fredrik Lindsten , Jacob Roll , Thomas B. Schön

Researchers in explainable artificial intelligence have developed numerous methods for helping users understand the predictions of complex supervised learning models. By contrast, explaining the $\textit{uncertainty}$ of model outputs has…

Machine Learning · Statistics 2023-11-01 David S. Watson , Joshua O'Hara , Niek Tax , Richard Mudd , Ido Guy

Visual counterfactual explanations identify modifications to an image that would change the prediction of a classifier. We propose a set of techniques based on generative models (VAE) and a classifier ensemble directly trained in the latent…

Computer Vision and Pattern Recognition · Computer Science 2022-11-29 Claire Theobald , Frédéric Pennerath , Brieuc Conan-Guez , Miguel Couceiro , Amedeo Napoli

In this paper, we visualize and quantify the predictive uncertainty of gradient-based post hoc visual explanations for neural networks. Predictive uncertainty refers to the variability in the network predictions under perturbations to the…

Machine Learning · Computer Science 2024-06-04 Mohit Prabhushankar , Ghassan AlRegib

Neural networks make accurate predictions but often fail to provide reliable uncertainty estimates, especially under covariate distribution shifts between training and testing. To address this problem, we propose a Bayesian framework for…

Machine Learning · Statistics 2025-12-22 Yuli Slavutsky , David M. Blei

Despite the widespread adoption of autoregressive language models, explainability evaluation research has predominantly focused on span infilling and masked language models. Evaluating the faithfulness of an explanation method -- how…

Computation and Language · Computer Science 2025-03-11 Sepehr Kamahi , Yadollah Yaghoobzadeh

Traditional approaches to ensure group fairness in algorithmic decision making aim to equalize ``total'' error rates for different subgroups in the population. In contrast, we argue that the fairness approaches should instead focus only on…

Machine Learning · Computer Science 2021-05-11 Junaid Ali , Preethi Lahoti , Krishna P. Gummadi

Predictions of uncertainty-aware models are diverse, ranging from single point estimates (often averaged over prediction samples) to predictive distributions, to set-valued or credal-set representations. We propose a novel unified…

Machine Learning · Computer Science 2025-02-18 Shireen Kudukkil Manchingal , Muhammad Mubashar , Kaizheng Wang , Fabio Cuzzolin

Regression tasks, notably in safety-critical domains, require proper uncertainty quantification, yet the literature remains largely classification-focused. In this light, we introduce a family of measures for total, aleatoric, and epistemic…

Machine Learning · Computer Science 2025-10-30 Christopher Bülte , Yusuf Sale , Gitta Kutyniok , Eyke Hüllermeier

Constitutive model discovery refers to the task of identifying an appropriate model structure, usually from a predefined model library, while simultaneously inferring its material parameters. The data used for model discovery are measured…

Machine Learning · Computer Science 2026-01-27 David Anton , Henning Wessels , Ulrich Römer , Alexander Henkes , Jorge-Humberto Urrea-Quintero

We develop a simple and unified framework for nonlinear variable selection that incorporates uncertainty in the prediction function and is compatible with a wide range of machine learning models (e.g., tree ensembles, kernel methods, neural…

Machine Learning · Statistics 2022-05-30 Wenying Deng , Beau Coker , Rajarshi Mukherjee , Jeremiah Zhe Liu , Brent A. Coull

Code language models are increasingly adopted for both understanding and generative tasks. Despite their success, these models frequently produce overconfident incorrect predictions and underconfident correct predictions, undermining their…

Software Engineering · Computer Science 2026-05-20 Ravishka Rathnasuriya , Wei Yang

This paper introduces a conformal inference method to evaluate uncertainty in classification by generating prediction sets with valid coverage conditional on adaptively chosen features. These features are carefully selected to reflect…

Machine Learning · Statistics 2024-10-31 Yanfei Zhou , Matteo Sesia

We tackle the problem of computing counterfactual explanations -- minimal changes to the features that flip an undesirable model prediction. We propose a solution to this question for linear Support Vector Machine (SVMs) models. Moreover,…

Machine Learning · Computer Science 2022-12-16 Sebastian Salazar , Samuel Denton , Ansaf Salleb-Aouissi

Explainable AI aims to render model behavior understandable by humans, which can be seen as an intermediate step in extracting causal relations from correlative patterns. Due to the high risk of possible fatal decisions in image-based…

Computer Vision and Pattern Recognition · Computer Science 2023-06-16 Lukas Klein , João B. S. Carvalho , Mennatallah El-Assady , Paolo Penna , Joachim M. Buhmann , Paul F. Jaeger