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As machine learning (ML) methods continue to be applied to a broad scope of problems in the physical sciences, uncertainty quantification is becoming correspondingly more important for their robust application. Uncertainty aware machine…

Neural network classifiers trained with cross-entropy loss achieve strong predictive accuracy but lack the capability to provide inherent predictive uncertainty estimates, thus requiring external techniques to obtain these estimates. In…

Machine Learning · Statistics 2026-04-08 Courtney Franzen , Farhad Pourkamali-Anaraki

ML models have errors when used for predictions. The errors are unknown but can be quantified by model uncertainty. When multiple ML models are trained using the same training points, their model uncertainties may be statistically…

Machine Learning · Statistics 2025-09-23 Xiaoping Du

Neural-network-based machine learning interatomic potentials have emerged as powerful tools for predicting atomic energies and forces, enabling accurate and efficient simulations in atomistic modeling. A key limitation of traditional deep…

Chemical Physics · Physics 2025-09-24 Riccardo Farris , Emanuele Telari , Nongnuch Artrith , Konstantin Neyman , Albert Bruix

Improving calibration performance in deep learning (DL) classification models is important when planning the use of DL in a decision-support setting. In such a scenario, a confident wrong prediction could lead to a lack of trust and/or harm…

Machine Learning · Computer Science 2024-05-13 Tareen Dawood , Bram Ruijsink , Reza Razavi , Andrew P. King , Esther Puyol-Antón

Reliability of machine learning (ML) systems is crucial in safety-critical applications such as healthcare, and uncertainty estimation is a widely researched method to highlight the confidence of ML systems in deployment. Sequential and…

Machine Learning · Computer Science 2021-04-23 Utkarsh Sarawgi , Rishab Khincha , Wazeer Zulfikar , Satrajit Ghosh , Pattie Maes

Neural Linear Models (NLM) are deep Bayesian models that produce predictive uncertainty by learning features from the data and then performing Bayesian linear regression over these features. Despite their popularity, few works have focused…

Machine Learning · Statistics 2021-06-25 Cooper Lorsung

Quantifying and propagating modeling uncertainties is crucial for reliability analysis, robust optimization, and other model-based algorithmic processes in engineering design and control. Now, physics-informed machine learning (PIML)…

Machine Learning · Computer Science 2025-07-14 Manaswin Oddiraju , Bharath Varma Penumatsa , Divyang Amin , Michael Piedmonte , Souma Chowdhury

While deep neural networks have become the go-to approach in computer vision, the vast majority of these models fail to properly capture the uncertainty inherent in their predictions. Estimating this predictive uncertainty can be crucial,…

Machine Learning · Computer Science 2020-04-08 Fredrik K. Gustafsson , Martin Danelljan , Thomas B. Schön

Decision Focused Learning has emerged as a critical paradigm for integrating machine learning with downstream optimisation. Despite its promise, existing methodologies predominantly rely on probabilistic models and focus narrowly on task…

Machine Learning · Computer Science 2025-03-21 Keivan Shariatmadar , Neil Yorke-Smith , Ahmad Osman , Fabio Cuzzolin , Hans Hallez , David Moens

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques…

Machine Learning · Computer Science 2023-03-08 Dennis Ulmer , Christian Hardmeier , Jes Frellsen

Uncertainty Quantification aims to determine when the prediction from a Machine Learning model is likely to be wrong. Computer Vision research has explored methods for determining epistemic uncertainty (also known as model uncertainty),…

Machine Learning · Computer Science 2024-03-15 Prithviraj Manivannan , Ivo Pascal de Jong , Matias Valdenegro-Toro , Andreea Ioana Sburlea

The inability of artificial neural networks to assess the uncertainty of their predictions is an impediment to their widespread use. We distinguish two types of learnable uncertainty: model uncertainty due to a lack of training data and…

Machine Learning · Computer Science 2022-06-14 Hans Weytjens , Jochen De Weerdt

Virtual Diagnostic (VD) is a computational tool based on deep learning that can be used to predict a diagnostic output. VDs are especially useful in systems where measuring the output is invasive, limited, costly or runs the risk of…

Accelerator Physics · Physics 2021-08-04 Owen Convery , Lewis Smith , Yarin Gal , Adi Hanuka

Deep neural networks (NNs) are powerful black box predictors that have recently achieved impressive performance on a wide spectrum of tasks. Quantifying predictive uncertainty in NNs is a challenging and yet unsolved problem. Bayesian NNs,…

Machine Learning · Statistics 2017-11-07 Balaji Lakshminarayanan , Alexander Pritzel , Charles Blundell

Characterizing uncertainty is a common issue in nuclear measurement and has important implications for reliable physical discovery. Traditional methods are either insufficient to cope with the heterogeneous nature of uncertainty or…

Data Analysis, Statistics and Probability · Physics 2022-03-01 Pengcheng Ai , Zhi Deng , Yi Wang , Chendi Shen

Cognitive diagnosis models have been widely used in different areas, especially intelligent education, to measure users' proficiency levels on knowledge concepts, based on which users can get personalized instructions. As the measurement is…

Computers and Society · Computer Science 2024-03-25 Fei Wang , Qi Liu , Enhong Chen , Chuanren Liu , Zhenya Huang , Jinze Wu , Shijin Wang

Uncertainty estimation is an essential step in the evaluation of the robustness for deep learning models in computer vision, especially when applied in risk-sensitive areas. However, most state-of-the-art deep learning models either fail to…

Computer Vision and Pattern Recognition · Computer Science 2022-01-12 Lu Mi , Hao Wang , Yonglong Tian , Hao He , Nir Shavit

Recent studies have shown that ensemble approaches could not only improve accuracy and but also estimate model uncertainty in deep learning. However, it requires a large number of parameters according to the increase of ensemble models for…

Computer Vision and Pattern Recognition · Computer Science 2020-05-25 Hong Joo Lee , Seong Tae Kim , Hakmin Lee , Nassir Navab , Yong Man Ro

We present a novel approach for training deep neural networks in a Bayesian way. Classical, i.e. non-Bayesian, deep learning has two major drawbacks both originating from the fact that network parameters are considered to be deterministic.…

Machine Learning · Statistics 2019-03-11 Konstantin Posch , Jan Steinbrener , Jürgen Pilz