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Statistical learning algorithms provide a generally-applicable framework to sidestep time-consuming experiments, or accurate physics-based modeling, but they introduce a further source of error on top of the intrinsic limitations of the…

Chemical Physics · Physics 2024-05-17 Matthias Kellner , Michele Ceriotti

Estimating uncertainty of machine learning models is essential to assess the quality of the predictions that these models provide. However, there are several factors that influence the quality of uncertainty estimates, one of which is the…

Machine Learning · Computer Science 2022-11-03 Yuko Kato , David M. J. Tax , Marco Loog

The last decade in deep learning has brought on increasingly capable systems that are deployed on a wide variety of applications. In natural language processing, the field has been transformed by a number of breakthroughs including large…

Artificial Intelligence · Computer Science 2024-10-23 Dennis Ulmer

Machine learning models are often evaluated using point estimates of performance metrics such as accuracy, F1 score, or mean squared error. Such summaries fail to capture the inherent variability induced by stochastic elements of the…

Machine Learning · Computer Science 2026-05-13 Christoph Lehmann , Yahor Paromau

Machine learning (ML) offers promising new approaches to tackle complex problems and has been increasingly adopted in chemical and materials sciences. Broadly speaking, ML models employ generic mathematical functions and attempt to learn…

Materials Science · Physics 2024-08-21 Jin Dai , Santosh Adhikari , Mingjian Wen

The use of Deep Neural Network (DNN) models in risk-based decision-making has attracted extensive attention with broad applications in medical, finance, manufacturing, and quality control. To mitigate prediction-related risks in decision…

Machine Learning · Statistics 2023-10-11 Maryam Kheirandish , Shengfan Zhang , Donald G. Catanzaro , Valeriu Crudu

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

Black-box machine learning models are now routinely used in high-risk settings, like medical diagnostics, which demand uncertainty quantification to avoid consequential model failures. Conformal prediction is a user-friendly paradigm for…

Machine Learning · Computer Science 2022-12-08 Anastasios N. Angelopoulos , Stephen Bates

Uncertainty estimation is pivotal in machine learning, especially for classification tasks, as it improves the robustness and reliability of models. We introduce a novel `Epistemic Wrapping' methodology aimed at improving uncertainty…

Accurately estimating uncertainties in neural network predictions is of great importance in building trusted DNNs-based models, and there is an increasing interest in providing accurate uncertainty estimation on many tasks, such as security…

Machine Learning · Computer Science 2020-07-14 Yukun Ding , Jinglan Liu , Jinjun Xiong , Yiyu Shi

Probabilistic inference is a fundamental task in modern machine learning. Recent advances in tensor network (TN) contraction algorithms have enabled the development of better exact inference methods. However, many common inference tasks in…

Machine Learning · Computer Science 2024-09-10 Martin Roa-Villescas , Xuanzhao Gao , Sander Stuijk , Henk Corporaal , Jin-Guo Liu

Reliably assessing model confidence in deep learning and predicting errors likely to be made are key elements in providing safety for model deployment, in particular for applications with dire consequences. In this paper, it is first shown…

Machine Learning · Computer Science 2020-10-21 Theodoros Tsiligkaridis

Quantifying forecast uncertainty is a key aspect of state-of-the-art numerical weather prediction and data assimilation systems. Ensemble-based data assimilation systems incorporate state-dependent uncertainty quantification based on…

Atmospheric and Oceanic Physics · Physics 2023-05-17 Maximiliano A. Sacco , Manuel Pulido , Juan J. Ruiz , Pierre Tandeo

Decisions by Machine Learning (ML) models have become ubiquitous. Trusting these decisions requires understanding how algorithms take them. Hence interpretability methods for ML are an active focus of research. A central problem in this…

Machine Learning · Computer Science 2019-01-25 Philipp Schmidt , Felix Biessmann

The recent convergence of pervasive computing and machine learning has given rise to numerous services, impacting almost all areas of economic and social activity. However, the use of AI techniques precludes certain standard software…

Software Engineering · Computer Science 2025-12-11 Vladimir Balditsyn , Philippe Lalanda , German Vega , Stéphanie Chollet

We present a critical survey on the consistency of uncertainty quantification used in deep learning and highlight partial uncertainty coverage and many inconsistencies. We then provide a comprehensive and statistically consistent framework…

Machine Learning · Computer Science 2026-01-14 Peter Jan van Leeuwen , J. Christine Chiu , C. Kevin Yang

Models are often given in terms of differential equations to represent physical systems. In the presence of uncertainty, accurate prediction of the behavior of these systems using the models requires understanding the effect of uncertainty…

Computational Physics · Physics 2020-08-12 Subhayan De

Despite significant effort, building models that are both interpretable and accurate is an unresolved challenge for many pattern recognition problems. In general, rule-based and linear models lack accuracy, while deep learning…

Artificial Intelligence · Computer Science 2020-05-12 K. Darshana Abeyrathna , Ole-Christoffer Granmo , Morten Goodwin

The application of machine learning (ML) techniques in wireless communication domain has seen a tremendous growth over the years especially in the wireless sensing domain. However, the questions surrounding the ML model's inference…

Signal Processing · Electrical Eng. & Systems 2022-10-13 Amit Kachroo , Sai Prashanth Chinnapalli

This paper introduces a comprehensive, multi-stage machine learning methodology that effectively integrates information systems and artificial intelligence to enhance decision-making processes within the domain of operations research. The…

Machine Learning · Computer Science 2023-04-14 Nijat Mehdiyev , Maxim Majlatow , Peter Fettke
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