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Recent developments in graph neural networks show promise for predicting the occurrence of abnormal grain growth, which has been a particularly challenging area of research due to its apparent stochastic nature. In this study, we generate a…

Materials Science · Physics 2024-07-12 Ryan Cohn , Elizabeth Holm

We review various methods used to estimate uncertainties in quantum correlation functions, such as parton distribution functions (PDFs). Using a toy model of a PDF, we compare the uncertainty estimates yielded by the traditional Hessian and…

High Energy Physics - Phenomenology · Physics 2022-08-17 N. T. Hunt-Smith , A. Accardi , W. Melnitchouk , N. Sato , A. W. Thomas , M. J. White

Decision makers may suffer from uncertainty induced by limited data. This may be mitigated by accounting for epistemic uncertainty, which is however challenging to estimate efficiently for large neural networks. To this extent we…

Machine Learning · Computer Science 2026-05-01 Simon Schmitt , John Shawe-Taylor , Hado van Hasselt

Bayesian inference problems require sampling or approximating high-dimensional probability distributions. The focus of this paper is on the recently introduced Stein variational gradient descent methodology, a class of algorithms that rely…

Machine Learning · Statistics 2023-02-14 A. Duncan , N. Nuesken , L. Szpruch

Hamiltonian Monte Carlo is a widely used algorithm for sampling from posterior distributions of complex Bayesian models. It can efficiently explore high-dimensional parameter spaces guided by simulated Hamiltonian flows. However, the…

Computation · Statistics 2019-04-29 Lingge Li , Andrew Holbrook , Babak Shahbaba , Pierre Baldi

Recurrent neural networks (RNNs) are nonlinear dynamical models commonly used in the machine learning and dynamical systems literature to represent complex dynamical or sequential relationships between variables. More recently, as deep…

Methodology · Statistics 2018-02-08 Patrick L. McDermott , Christopher K. Wikle

Spatiotemporal prediction plays a critical role in numerous real-world applications such as urban planning, transportation optimization, disaster response, and pandemic control. In recent years, researchers have made significant progress by…

Machine Learning · Computer Science 2025-09-03 Dahai Yu , Dingyi Zhuang , Lin Jiang , Rongchao Xu , Xinyue Ye , Yuheng Bu , Shenhao Wang , Guang Wang

In this work, a novel approach for the construction and training of time series models is presented that deals with the problem of learning on large time series with non-equispaced observations, which at the same time may possess features…

Machine Learning · Computer Science 2020-11-25 Charilaos Mylonas , Eleni Chatzi

Ensembles of deep neural networks have achieved great success recently, but they do not offer a proper Bayesian justification. Moreover, while they allow for averaging of predictions over several hypotheses, they do not provide any…

Machine Learning · Computer Science 2021-06-23 Francesco D'Angelo , Vincent Fortuin , Florian Wenzel

Due to the growing adoption of deep neural networks in many fields of science and engineering, modeling and estimating their uncertainties has become of primary importance. Despite the growing literature about uncertainty quantification in…

Machine Learning · Computer Science 2023-02-15 Brian Staber , Sébastien Da Veiga

Effective quantification of uncertainty is an essential and still missing step towards a greater adoption of deep-learning approaches in different applications, including mission-critical ones. In particular, investigations on the…

Machine Learning · Computer Science 2023-04-14 Marco Forgione , Dario Piga

Graphical models have demonstrated their exceptional capabilities across numerous applications. However, their performance, confidence, and trustworthiness are often limited by the inherent randomness in data generation and the lack of…

Machine Learning · Computer Science 2026-04-15 Chao Chen , Chenghua Guo , Rui Xu , Jiujiu Chen , Xiangwen Liao , Xi Zhang , Sihong Xie , Hui Xiong , Philip Yu

Graph neural networks (GNNs) are powerful tools on graph data. However, their predictions are mis-calibrated and lack interpretability, limiting their adoption in critical applications. To address this issue, we propose a new…

Machine Learning · Computer Science 2025-08-26 Lingkai Kong , Haotian Sun , Yuchen Zhuang , Haorui Wang , Wenhao Mu , Chao Zhang

Despite the popularity of Convolutional Neural Networks (CNN), the problem of uncertainty quantification (UQ) of CNN has been largely overlooked. Lack of efficient UQ tools severely limits the application of CNN in certain areas, such as…

Machine Learning · Computer Science 2026-04-15 Hongfei Du , Emre Barut , Fang Jin

As machine learning systems get widely adopted for high-stake decisions, quantifying uncertainty over predictions becomes crucial. While modern neural networks are making remarkable gains in terms of predictive accuracy, characterizing…

Machine Learning · Computer Science 2019-06-14 Melanie F. Pradier , Weiwei Pan , Jiayu Yao , Soumya Ghosh , Finale Doshi-velez

Quantification of uncertainty in production/injection forecasting is an important aspect of reservoir simulation studies. Conventional approaches include intrusive Galerkin-based methods (e.g., generalized polynomial chaos (gPC) and…

Optimization and Control · Mathematics 2019-07-02 Larry Jin , Hannah Lu , Gege Wen

Bayesian Neural Networks (BNNs) provide a tool to estimate the uncertainty of a neural network by considering a distribution over weights and sampling different models for each input. In this paper, we propose a method for uncertainty…

Machine Learning · Computer Science 2024-10-28 Illia Oleksiienko , Dat Thanh Tran , Alexandros Iosifidis

Deep neural networks (DNNs) have become integral to a wide range of scientific and practical applications due to their flexibility and strong predictive performance. Despite their accuracy, however, DNNs frequently exhibit poor calibration,…

Machine Learning · Computer Science 2026-03-12 Sanne Ruijs , Alina Kosiakova , Farrukh Javed

Uncertainty quantification is crucial for building reliable and trustable machine learning systems. We propose to estimate uncertainty in recurrent neural networks (RNNs) via stochastic discrete state transitions over recurrent timesteps.…

Machine Learning · Computer Science 2020-11-25 Cheng Wang , Carolin Lawrence , Mathias Niepert

The widespread use of Deep Neural Networks (DNNs) has recently resulted in their application to challenging scientific visualization tasks. While advanced DNNs demonstrate impressive generalization abilities, understanding factors like…

Graphics · Computer Science 2024-08-13 Atul Kumar , Siddharth Garg , Soumya Dutta