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Data-driven forecasts of air quality have recently achieved more accurate short-term predictions. Despite their success, most of the current data-driven solutions lack proper quantifications of model uncertainty that communicate how much to…

Machine Learning · Computer Science 2021-12-07 Abdulmajid Murad , Frank Alexander Kraemer , Kerstin Bach , Gavin Taylor

Techniques for understanding the functioning of complex machine learning models are becoming increasingly popular, not only to improve the validation process, but also to extract new insights about the data via exploratory analysis. Though…

Machine Learning · Statistics 2018-11-02 Jayaraman J. Thiagarajan , Irene Kim , Rushil Anirudh , Peer-Timo Bremer

Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models; to estimate model errors and thereby improve predictive capability; to…

Nuclear Theory · Physics 2015-03-26 J. D. McDonnell , N. Schunck , D. Higdon , J. Sarich , S. M. Wild , W. Nazarewicz

Reliably predicting nuclear properties across the entire chart of isotopes is important for applications ranging from nuclear astrophysics to superheavy science to nuclear technology. To this day, however, all the theoretical models that…

Nuclear Theory · Physics 2025-10-29 Aman Sharma , Nicolas Schunck , Kyle Wendt

Machine learning is becoming a new paradigm for scientific research in various research fields due to its exciting and powerful capability of modeling tools used for big-data processing task. In this mini-review, we first briefly introduce…

Nuclear Theory · Physics 2023-01-18 Wanbing He , Qingfeng Li , Yugang Ma , Zhongming Niu , Junchen Pei , Yingxun Zhang

Bayesian inference allows machine learning models to express uncertainty. Current machine learning models use only a single learnable parameter combination when making predictions, and as a result are highly overconfident when their…

Machine Learning · Computer Science 2022-02-23 Andrew Wood , Moshik Hershcovitch , Daniel Waddington , Sarel Cohen , Peter Chin

Neutron cross section matrices for fission and scattering data are required for each material, temperature, and enrichment level to calculate the neutron transport equation accurately. This information can be a limiting factor when using…

Computational Physics · Physics 2022-05-12 Ben Whewell , Ryan G. McClarren

We introduce a class of neural networks derived from probabilistic models in the form of Bayesian belief networks. By imposing additional assumptions about the nature of the probabilistic models represented in the belief networks, we derive…

Disordered Systems and Neural Networks · Physics 2007-05-23 M. J. Barber , J. W. Clark , C. H. Anderson

A data-driven framework was used to predict the macroscopic mechanical behavior of dense packings of polydisperse granular materials. The Discrete Element Method, DEM, was used to generate 92,378 sphere packings that covered many different…

Disordered Systems and Neural Networks · Physics 2020-06-23 Ignacio G. Tejada , Pablo Antolin

Machine learning (ML) has emerged as a powerful tool for tackling complex regression and classification tasks, yet its success often hinges on the quality of training data. This study introduces an ML paradigm inspired by domain knowledge…

Machine Learning · Computer Science 2025-01-10 Mohsen Rashki

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

Chemical Physics · Physics 2024-09-27 Frederik Ø. Kjeldal , Janus J. Eriksen

Statistical modeling of data sets by neural-network techniques is offered as an alternative to traditional semiempirical approaches to global modeling of nuclear properties. New results are presented to support the position that such novel…

Nuclear Theory · Physics 2017-08-23 J. W. Clark , E. Mavrommatis , S. Athanassopoulos , A. Dakos , K. Gernoth

Taking into account nucleon-nucleon gravitational interaction, higher-order terms of symmetry energy, pairing interaction, and neural network corrections, a new BW4 mass model has been developed, which more accurately reflects the…

Nuclear Theory · Physics 2024-09-23 Jin Li , Hang Yang

Bayesian Neural Networks (BNN) have recently emerged in the Deep Learning world for dealing with uncertainty estimation in classification tasks, and are used in many application domains such as astrophysics, autonomous driving...BNN assume…

Machine Learning · Computer Science 2021-02-04 Claire Theobald , Frédéric Pennerath , Brieuc Conan-Guez , Miguel Couceiro , Amedeo Napoli

Bayesian neural networks (BNN) and deep ensembles are principled approaches to estimate the predictive uncertainty of a deep learning model. However their practicality in real-time, industrial-scale applications are limited due to their…

Machine Learning · Computer Science 2020-10-27 Jeremiah Zhe Liu , Zi Lin , Shreyas Padhy , Dustin Tran , Tania Bedrax-Weiss , Balaji Lakshminarayanan

Active learning optimizes the exploration of large parameter spaces by strategically selecting which experiments or simulations to conduct, thus reducing resource consumption and potentially accelerating scientific discovery. A key…

Machine Learning · Computer Science 2024-05-20 Maxim Ziatdinov

The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often struggle with the formidable task of navigating the vast…

Materials Science · Physics 2024-11-19 Peder Lyngby , Casper Larsen , Karsten Wedel Jacobsen

Machine Learning (ML) is increasingly used to construct surrogate models for physical simulations. We take advantage of the ability to generate data using numerical simulations programs to train ML models better and achieve accuracy gain…

Computational Physics · Physics 2021-01-29 Paul Novello , Gaël Poëtte , David Lugato , Pietro Congedo

We present a novel Bayesian inference tool that uses a neural network to parameterise efficient Markov Chain Monte-Carlo (MCMC) proposals. The target distribution is first transformed into a diagonal, unit variance Gaussian by a series of…

Cosmology and Nongalactic Astrophysics · Physics 2020-06-03 Adam Moss

Deep neural networks provide flexible frameworks for learning data representations and functions relating data to other properties and are often claimed to achieve 'super-human' performance in inferring relationships between input data and…

Materials Science · Physics 2021-05-26 Keith T. Butler , Manh Duc Le , Jeyarajan Thiyagalingam , Toby G. Perring
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