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Neural-network-based machine learning interatomic potentials have emerged as powerful tools for predicting atomic energies and forces, enabling accurate and efficient simulations in atomistic modeling. A key limitation of traditional deep…

Chemical Physics · Physics 2025-09-24 Riccardo Farris , Emanuele Telari , Nongnuch Artrith , Konstantin Neyman , Albert Bruix

In this paper, we describe a Bayesian deep neural network (DNN) for predicting FreeSurfer segmentations of structural MRI volumes, in minutes rather than hours. The network was trained and evaluated on a large dataset (n = 11,480), obtained…

Computer Vision and Pattern Recognition · Computer Science 2022-06-16 Patrick McClure , Nao Rho , John A. Lee , Jakub R. Kaczmarzyk , Charles Zheng , Satrajit S. Ghosh , Dylan Nielson , Adam G. Thomas , Peter Bandettini , Francisco Pereira

Solving partial differential equations (PDEs) is a required step in the simulation of natural and engineering systems. The associated computational costs significantly increase when exploring various scenarios, such as changes in initial or…

In this paper, we introduce a physics and geometry informed neural operator network with application to the forward simulation of acoustic scattering. The development of geometry informed deep learning models capable of learning a solution…

Machine Learning · Computer Science 2024-06-06 Siddharth Nair , Timothy F. Walsh , Greg Pickrell , Fabio Semperlotti

The Bayesian inference approach is widely used to tackle inverse problems due to its versatile and natural ability to handle ill-posedness. However, it often faces challenges when dealing with situations involving continuous fields or…

Numerical Analysis · Mathematics 2023-08-28 Xinchao Jiang , Xin Wang , Ziming Wen , Hu Wang

Deep Operator Networks are emerging as fundamental tools among various neural network types to learn mappings between function spaces, and have recently gained attention due to their ability to approximate nonlinear operators. In…

Machine Learning · Computer Science 2026-01-15 Beatrice Ceccanti , Mattia Galanti , Ivo Roghair , Martin van Sint Annaland

In this work, we aim to establish a Bayesian adaptive learning framework by focusing on estimating latent variables in deep neural network (DNN) models. Latent variables indeed encode both transferable distributional information and…

Audio and Speech Processing · Electrical Eng. & Systems 2024-01-26 Hu Hu , Sabato Marco Siniscalchi , Chin-Hui Lee

Physics-informed deep operator networks (DeepONets) have emerged as a promising approach toward numerically approximating the solution of partial differential equations (PDEs). In this work, we aim to develop further understanding of what…

Machine Learning · Computer Science 2024-11-28 Emily Williams , Amanda Howard , Brek Meuris , Panos Stinis

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

We propose a novel Bayesian neural network architecture that can learn invariances from data alone by inferring a posterior distribution over different weight-sharing schemes. We show that our model outperforms other non-invariant…

Machine Learning · Statistics 2021-11-04 Nikolaos Mourdoukoutas , Marco Federici , Georges Pantalos , Mark van der Wilk , Vincent Fortuin

Neural Operator Networks (ONets) represent a novel advancement in machine learning algorithms, offering a robust and generalizable alternative for approximating partial differential equations (PDEs) solutions. Unlike traditional Neural…

Machine Learning · Computer Science 2024-04-30 Kazuma Kobayashi , James Daniell , Syed Bahauddin Alam

Existing architectures for operator learning require that the number and locations of sensors (where the input functions are evaluated) remain the same across all training and test samples, significantly restricting the range of their…

Machine Learning · Computer Science 2022-05-24 Michael Prasthofer , Tim De Ryck , Siddhartha Mishra

Ordinary and partial differential equations (ODEs/PDEs) play a paramount role in analyzing and simulating complex dynamic processes across all corners of science and engineering. In recent years machine learning tools are aspiring to…

Machine Learning · Computer Science 2021-06-11 Sifan Wang , Paris Perdikaris

Operator learning techniques have recently emerged as a powerful tool for learning maps between infinite-dimensional Banach spaces. Trained under appropriate constraints, they can also be effective in learning the solution operator of…

Machine Learning · Computer Science 2021-10-13 Sifan Wang , Hanwen Wang , Paris Perdikaris

As modern neural networks get more complex, specifying a model with high predictive performance and sound uncertainty quantification becomes a more challenging task. Despite some promising theoretical results on the true posterior…

Machine Learning · Computer Science 2025-06-18 Alisa Sheinkman , Sara Wade

Autoregressive and recurrent networks have achieved remarkable progress across various fields, from weather forecasting to molecular generation and Large Language Models. Despite their strong predictive capabilities, these models lack a…

Machine Learning · Computer Science 2025-07-22 Dario Coscia , Max Welling , Nicola Demo , Gianluigi Rozza

Operator regression provides a powerful means of constructing discretization-invariant emulators for partial-differential equations (PDEs) describing physical systems. Neural operators specifically employ deep neural networks to approximate…

Machine Learning · Computer Science 2023-04-18 Katiana Kontolati , Somdatta Goswami , George Em Karniadakis , Michael D. Shields

Deep neural networks (DNNs) recently emerged as a promising tool for analyzing and solving complex differential equations arising in science and engineering applications. Alternative to traditional numerical schemes, learning-based solvers…

Numerical Analysis · Mathematics 2023-08-09 Yuan Lan , Zhen Li , Jie Sun , Yang Xiang

Complex-Valued Neural Networks (CVNNs) have significant advantages in handling tasks that involve complex numbers. However, existing CVNNs are unable to quantify predictive uncertainty. We propose, for the first time, dropout-based Bayesian…

Hardware Architecture · Computer Science 2026-04-23 Zehuan Zhang , Mark Chen , He Li , Wayne Luk

Recent advances in reconstruction methods for inverse problems leverage powerful data-driven models, e.g., deep neural networks. These techniques have demonstrated state-of-the-art performances for several imaging tasks, but they often do…

Computer Vision and Pattern Recognition · Computer Science 2020-10-20 Riccardo Barbano , Chen Zhang , Simon Arridge , Bangti Jin