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Deep learning has emerged as a promising paradigm to give access to highly accurate predictions of molecular and materials properties. A common short-coming shared by current approaches, however, is that neural networks only give point…

Computational Physics · Physics 2023-05-10 Albert Zhu , Simon Batzner , Albert Musaelian , Boris Kozinsky

Deep Ensembles, as a type of Bayesian Neural Networks, can be used to estimate uncertainty on the prediction of multiple neural networks by collecting votes from each network and computing the difference in those predictions. In this paper,…

Machine Learning · Computer Science 2023-07-10 Illia Oleksiienko , Alexandros Iosifidis

Decomposing prediction uncertainty into aleatoric (irreducible) and epistemic (reducible) components is critical for the reliable deployment of machine learning systems. While the mutual information between the response variable and model…

Machine Learning · Statistics 2026-02-10 Anchit Jain , Stephen Bates

Ensembles of neural networks achieve superior performance compared to stand-alone networks in terms of accuracy, uncertainty calibration and robustness to dataset shift. \emph{Deep ensembles}, a state-of-the-art method for uncertainty…

Machine Learning · Computer Science 2022-02-23 Sheheryar Zaidi , Arber Zela , Thomas Elsken , Chris Holmes , Frank Hutter , Yee Whye Teh

Deep ensembles can be considered as the current state-of-the-art for uncertainty quantification in deep learning. While the approach was originally proposed as a non-Bayesian technique, arguments supporting its Bayesian footing have been…

Machine Learning · Computer Science 2021-11-19 Lara Hoffmann , Clemens Elster

While deep ensembles are widely considered to be the default method for uncertainty quantification in deep learning, their effectiveness for graph-structured data is often simply assumed based on successes in domains like computer vision.…

Machine Learning · Computer Science 2026-05-22 Pedro C. Vieira , Pedro Ribeiro , Viacheslav Borovitskiy

Uncertainty estimation in deep learning has become a leading research field in medical image analysis due to the need for safe utilisation of AI algorithms in clinical practice. Most approaches for uncertainty estimation require sampling…

Image and Video Processing · Electrical Eng. & Systems 2022-04-12 Kaisar Kushibar , Víctor Manuel Campello , Lidia Garrucho Moras , Akis Linardos , Petia Radeva , Karim Lekadir

Ensembling neural networks is an effective way to increase accuracy, and can often match the performance of individual larger models. This observation poses a natural question: given the choice between a deep ensemble and a single neural…

Machine Learning · Computer Science 2022-10-14 Taiga Abe , E. Kelly Buchanan , Geoff Pleiss , Richard Zemel , John P. Cunningham

Recently, deep learning has emerged as a promising tool for statistical downscaling, the set of methods for generating high-resolution climate fields from coarse low-resolution variables. Nevertheless, their ability to generalize to climate…

Machine Learning · Computer Science 2023-05-03 Jose González-Abad , Jorge Baño-Medina

Uncertainty estimation and ensembling methods go hand-in-hand. Uncertainty estimation is one of the main benchmarks for assessment of ensembling performance. At the same time, deep learning ensembles have provided state-of-the-art results…

Machine Learning · Statistics 2021-07-20 Arsenii Ashukha , Alexander Lyzhov , Dmitry Molchanov , Dmitry Vetrov

Deep neural networks have amply demonstrated their prowess but estimating the reliability of their predictions remains challenging. Deep Ensembles are widely considered as being one of the best methods for generating uncertainty estimates…

Machine Learning · Computer Science 2021-06-28 Nikita Durasov , Timur Bagautdinov , Pierre Baque , Pascal Fua

Deep learning-based support systems have demonstrated encouraging results in numerous clinical applications involving the processing of time series data. While such systems often are very accurate, they have no inherent mechanism for…

Machine Learning · Computer Science 2020-12-16 Kristoffer Wickstrøm , Karl Øyvind Mikalsen , Michael Kampffmeyer , Arthur Revhaug , Robert Jenssen

Ensembling a neural network is a widely recognized approach to enhance model performance, estimate uncertainty, and improve robustness in deep supervised learning. However, deep ensembles often come with high computational costs and memory…

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

Deep neural networks are in the limelight of machine learning with their excellent performance in many data-driven applications. However, they can lead to inaccurate predictions when queried in out-of-distribution data points, which can…

Machine Learning · Computer Science 2023-03-01 Yana Stoyanova , Soroush Ghandi , Maryam Tavakol

The deep neural network has attained significant efficiency in image recognition. However, it has vulnerable recognition robustness under extensive data uncertainty in practical applications. The uncertainty is attributed to the inevitable…

Machine Learning · Computer Science 2023-08-02 Ruoxi Qin , Linyuan Wang , Xuehui Du , Xingyuan Chen , Bin Yan

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

Deep Ensemble (DE) is an effective alternative to Bayesian neural networks for uncertainty quantification in deep learning. The uncertainty of DE is usually conveyed by the functional inconsistency among the ensemble members, say, the…

Machine Learning · Computer Science 2022-05-03 Zhijie Deng , Feng Zhou , Jianfei Chen , Guoqiang Wu , Jun Zhu

Dealing with uncertainty is essential for efficient reinforcement learning. There is a growing literature on uncertainty estimation for deep learning from fixed datasets, but many of the most popular approaches are poorly-suited to…

Machine Learning · Statistics 2018-11-16 Ian Osband , John Aslanides , Albin Cassirer

Machine learning potentials have become a standard tool for atomistic materials modelling. While models continue to become more generalisable, an open challenge relates to efficient uncertainty predictions for active learning and robust…

Chemical Physics · Physics 2025-09-16 Hubert Beck , Pavol Simko , Lars L. Schaaf , Ondrej Marsalek , Christoph Schran
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