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A reliable uncertainty estimator is a key ingredient in the successful use of machine-learning force fields for predictive calculations. Important considerations are correlation with error, overhead during training and inference, and…

Computational Physics · Physics 2023-06-07 Jesús Carrete , Hadrián Montes-Campos , Ralf Wanzenböck , Esther Heid , Georg K. H. Madsen

Uncertainty estimation in machine learning is paramount for enhancing the reliability and interpretability of predictive models, especially in high-stakes real-world scenarios. Despite the availability of numerous methods, they often pose a…

Computer Vision and Pattern Recognition · Computer Science 2023-08-16 Anton Baumann , Thomas Roßberg , Michael Schmitt

The ensemble of deep neural networks has been shown, both theoretically and empirically, to improve generalization accuracy on the unseen test set. However, the high training cost hinders its efficiency since we need a sufficient number of…

Machine Learning · Computer Science 2021-12-28 Wentao Zhang , Jiawei Jiang , Yingxia Shao , Bin Cui

Model selection is a strategy aimed at creating accurate and robust models. A key challenge in designing these algorithms is identifying the optimal model for classifying any particular input sample. This paper addresses this challenge and…

Machine Learning · Computer Science 2023-05-22 James Kotary , Vincenzo Di Vito , Ferdinando Fioretto

Vision-Language Models (VLMs) are typically deterministic in nature and lack intrinsic mechanisms to quantify epistemic uncertainty, which reflects the model's lack of knowledge or ignorance of its own representations. We theoretically…

Machine Learning · Computer Science 2026-05-21 Li Ju , Mayank Nautiyal , Andreas Hellander , Ekta Vats , Prashant Singh

Active learning has long been a topic of study in machine learning. However, as increasingly complex and opaque models have become standard practice, the process of active learning, too, has become more opaque. There has been little…

Machine Learning · Statistics 2018-06-26 Richard L. Phillips , Kyu Hyun Chang , Sorelle A. Friedler

Many important problems in the real world don't have unique solutions. It is thus important for machine learning models to be capable of proposing different plausible solutions with meaningful probability measures. In this work we introduce…

Machine Learning · Computer Science 2020-07-28 Di Qiu , Lok Ming Lui

Uncertainty decomposition refers to the task of decomposing the total uncertainty of a predictive model into aleatoric (data) uncertainty, resulting from inherent randomness in the data-generating process, and epistemic (model) uncertainty,…

Computation and Language · Computer Science 2024-06-12 Bairu Hou , Yujian Liu , Kaizhi Qian , Jacob Andreas , Shiyu Chang , Yang Zhang

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

Conventional physics-informed extreme learning machine (PIELM) often faces challenges in solving partial differential equations (PDEs) involving high-frequency and variable-frequency behaviors. To address these challenges, we propose a…

Machine Learning · Computer Science 2025-10-15 Fei Ren , Sifan Wang , Pei-Zhi Zhuang , Hai-Sui Yu , He Yang

Ensembles improve prediction performance and allow uncertainty quantification by aggregating predictions from multiple models. In deep ensembling, the individual models are usually black box neural networks, or recently, partially…

Machine Learning · Statistics 2022-05-26 Lucas Kook , Andrea Götschi , Philipp FM Baumann , Torsten Hothorn , Beate Sick

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

Uncertainty quantification is a critical aspect of reinforcement learning and deep learning, with numerous applications ranging from efficient exploration and stable offline reinforcement learning to outlier detection in medical…

Machine Learning · Computer Science 2025-03-27 Moritz A. Zanger , Pascal R. Van der Vaart , Wendelin Böhmer , Matthijs T. J. Spaan

Ensemble of predictions is known to perform better than individual predictions taken separately. However, for tasks that require heavy computational resources, e.g. semantic segmentation, creating an ensemble of learners that needs to be…

Computer Vision and Pattern Recognition · Computer Science 2022-03-23 Walid Bousselham , Guillaume Thibault , Lucas Pagano , Archana Machireddy , Joe Gray , Young Hwan Chang , Xubo Song

Quantifying uncertainty is important for actionable predictions in real-world applications. A crucial part of predictive uncertainty quantification is the estimation of epistemic uncertainty, which is defined as an integral of the product…

Machine Learning · Computer Science 2023-10-25 Kajetan Schweighofer , Lukas Aichberger , Mykyta Ielanskyi , Günter Klambauer , Sepp Hochreiter

In this paper, we present an Adaptive Ensemble Learning framework that aims to boost the performance of deep neural networks by intelligently fusing features through ensemble learning techniques. The proposed framework integrates ensemble…

Artificial Intelligence · Computer Science 2023-04-07 Neelesh Mungoli

Ensemble methods are arguably the most trustworthy techniques for boosting the performance of machine learning models. Popular independent ensembles (IE) relying on naive averaging/voting scheme have been of typical choice for most…

Machine Learning · Computer Science 2017-09-25 Kimin Lee , Changho Hwang , KyoungSoo Park , Jinwoo Shin

Uncertainty estimation is critical for reliable medical image segmentation, particularly in retinal vessel analysis, where accurate predictions are essential for diagnostic applications. Deep Ensembles, where multiple networks are trained…

Computer Vision and Pattern Recognition · Computer Science 2025-09-16 Jeremiah Fadugba , Petru Manescu , Bolanle Oladejo , Delmiro Fernandez-Reyes , Philipp Berens

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

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