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Predicting bioactivity and physical properties of small molecules is a central challenge in drug discovery. Deep learning is becoming the method of choice but studies to date focus on mean accuracy as the main metric. However, to replace…

Machine Learning · Computer Science 2019-07-26 Yao Zhang , Alpha A. Lee

Deep neural networks (DNN) are versatile parametric models utilised successfully in a diverse number of tasks and domains. However, they have limitations---particularly from their lack of robustness and over-sensitivity to out of…

Machine Learning · Statistics 2020-01-01 John Mitros , Brian Mac Namee

Bayesian neural networks with latent variables are scalable and flexible probabilistic models: They account for uncertainty in the estimation of the network weights and, by making use of latent variables, can capture complex noise patterns…

Machine Learning · Statistics 2018-06-19 Stefan Depeweg , José Miguel Hernández-Lobato , Finale Doshi-Velez , Steffen Udluft

Deep neural networks as image priors have been recently introduced for problems such as denoising, super-resolution and inpainting with promising performance gains over hand-crafted image priors such as sparsity and low-rank. Unlike learned…

Computer Vision and Pattern Recognition · Computer Science 2020-03-31 Gauri Jagatap , Chinmay Hegde

We investigate the problem of weight uncertainty originally proposed by [Blundell et al. (2015). Weight uncertainty in neural networks. In International conference on machine learning, 1613-1622, PMLR.] in the context of neural networks…

Machine Learning · Statistics 2026-03-03 Moein Monemi , Morteza Amini , S. Mahmoud Taheri , Mohammad Arashi

Image decomposition aims to analyze an image into elementary components, which is essential for numerous downstream tasks and also by nature provides certain interpretability to the analysis. Deep learning can be powerful for such tasks,…

Computer Vision and Pattern Recognition · Computer Science 2025-01-03 Sihan Wang , Shangqi Gao , Fuping Wu , Xiahai Zhuang

Blind image deblurring is an important yet very challenging problem in low-level vision. Traditional optimization based methods generally formulate this task as a maximum-a-posteriori estimation or variational inference problem, whose…

Image and Video Processing · Electrical Eng. & Systems 2021-06-08 Hui Wang , Zongsheng Yue , Qian Zhao , Deyu Meng

Among other uses, neural networks are a powerful tool for solving deterministic and Bayesian inverse problems in real-time, where variational autoencoders, a specialized type of neural network, enable the Bayesian estimation of model…

Machine Learning · Computer Science 2025-09-25 Andrea Tonini , Luca Dede'

Reconstructing an image from noisy and incomplete measurements is a central task in several image processing applications. In recent years, state-of-the-art reconstruction methods have been developed based on recent advances in deep…

Computer Vision and Pattern Recognition · Computer Science 2023-04-17 Christoph Angermann , Simon Göppel , Markus Haltmeier

Bayesian modelling allows for the quantification of predictive uncertainty which is crucial in safety-critical applications. Yet for many machine learning (ML) algorithms, it is difficult to construct or implement their Bayesian…

Machine Learning · Statistics 2024-10-22 Ziyu Wang , Chris Holmes

Learning unbiased models on imbalanced datasets is a significant challenge. Rare classes tend to get a concentrated representation in the classification space which hampers the generalization of learned boundaries to new test examples. In…

Computer Vision and Pattern Recognition · Computer Science 2019-04-11 Salman Khan , Munawar Hayat , Waqas Zamir , Jianbing Shen , Ling Shao

Accurate quantification of uncertainty in neural network predictions remains a central challenge for scientific applications involving high-dimensional, correlated data. While existing methods capture either aleatoric or epistemic…

Machine Learning · Computer Science 2025-08-26 Harrison J. Goldwyn , Mitchell Krock , Johann Rudi , Daniel Getter , Julie Bessac

A crucial task in predictive maintenance is estimating the remaining useful life of physical systems. In the last decade, deep learning has improved considerably upon traditional model-based and statistical approaches in terms of predictive…

Machine Learning · Computer Science 2024-02-05 Luca Della Libera , Jacopo Andreoli , Davide Dalle Pezze , Mirco Ravanelli , Gian Antonio Susto

The usual figure of merit characterizing the performance of neural networks applied to problems in the quantum domain is their accuracy, being the probability of a correct answer on a previously unseen input. Here we append this parameter…

Quantum Physics · Physics 2022-12-29 Jan Wasilewski , Tomasz Paterek , Karol Horodecki

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

This study aims to comprehensively investigate the deep ensemble approach, an approximate Bayesian inference, in the multi-output regression task for predicting the aerodynamic performance of a missile configuration. To this end, the effect…

Machine Learning · Computer Science 2023-11-27 Sunwoong Yang , Kwanjung Yee

Ensuring that predictions of machine learning (ML) classification models are accompanied by uncertainty estimates is one of the main pillars of trustworthy AI. Current research in uncertainty quantification focuses mainly on epistemic…

Machine Learning · Computer Science 2026-05-27 Samuel Bilson , Miles McCrory , Anna Pustogvar

We consider optimal design of infinite-dimensional Bayesian linear inverse problems governed by partial differential equations that contain secondary reducible model uncertainties, in addition to the uncertainty in the inversion parameters.…

Optimization and Control · Mathematics 2020-06-23 Alen Alexanderian , Noemi Petra , Georg Stadler , Isaac Sunseri

Modern neural networks have proven to be powerful function approximators, providing state-of-the-art performance in a multitude of applications. They however fall short in their ability to quantify confidence in their predictions - this is…

Machine Learning · Statistics 2020-06-29 Alex J. Chan , Ahmed M. Alaa , Zhaozhi Qian , Mihaela van der Schaar

Bayesian methods in machine learning, such as Gaussian processes, have great advantages com-pared to other techniques. In particular, they provide estimates of the uncertainty associated with a prediction. Extending the Bayesian approach to…

Quantum Physics · Physics 2019-05-20 Zhikuan Zhao , Alejandro Pozas-Kerstjens , Patrick Rebentrost , Peter Wittek