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Scientific applications increasingly demand real-time surrogate models that can capture the behavior of strongly coupled multiphysics systems driven by multiple input functions, such as in thermo-mechanical and electro-thermal processes.…

Machine Learning · Computer Science 2025-07-08 Kazuma Kobayashi , Jaewan Park , Qibang Liu , Seid Koric , Diab Abueidda , Syed Bahauddin Alam

We present a graph neural network (GNN) based surrogate framework for molecular dynamics simulations that directly predicts atomic displacements and learns the underlying evolution operator of an atomistic system. Unlike conventional…

Materials Science · Physics 2025-12-29 Judah Immanuel , Avik Mahata , Aniruddha Maiti

In this work, we investigate the use of deep neural networks (DNNs) as surrogates for solving the inverse acoustic scattering problem of recovering a sound-soft obstacle from phaseless far-field measurements. We approximate the forward maps…

Numerical Analysis · Mathematics 2025-09-08 Yuxin Fan , Jiho Hong , Bangti Jin

This paper introduces the Kernel Neural Operator (KNO), a provably convergent operator-learning architecture that utilizes compositions of deep kernel-based integral operators for function-space approximation of operators (maps from…

Machine Learning · Computer Science 2026-05-06 Matthew Lowery , John Turnage , Zachary Morrow , John D. Jakeman , Akil Narayan , Shandian Zhe , Varun Shankar

Scientific computing using deep learning has seen significant advancements in recent years. There has been growing interest in models that learn the operator from the parameters of a partial differential equation (PDE) to the corresponding…

Machine Learning · Computer Science 2024-02-14 Sung Woong Cho , Jae Yong Lee , Hyung Ju Hwang

The Li-ion battery is a complex physicochemical system that generally takes applied current as input and terminal voltage as output. The mappings from current to voltage can be described by several kinds of models, such as accurate but…

Computational Physics · Physics 2023-12-05 Qiang Zheng , Xiaoguang Yin , Dongxiao Zhang

Partial differential equations (PDEs) are central to describing complex physical system simulations. Their expensive solution techniques have led to an increased interest in deep neural network based surrogates. However, the practical…

Machine Learning · Computer Science 2022-11-17 Jayesh K. Gupta , Johannes Brandstetter

We train Fourier Neural Operator (FNO) surrogate models for Rayleigh-B\'enard Convection (RBC), a model for convection processes that occur in nature and industrial settings. We compare the prediction accuracy and model properties of FNO…

Fluid Dynamics · Physics 2025-01-28 Michiel Straat , Thorben Markmann , Barbara Hammer

Spherical deep learning has been widely applied to a broad range of real-world problems. Existing approaches often face challenges in balancing strong spherical geometric inductive biases with the need to model real-world heterogeneity. To…

Machine Learning · Computer Science 2026-01-13 Hao Tang , Hao Chen , Hao Li , Chao Li

This paper designs surrogate models with uncertainty quantification capabilities to improve the thermal performance of rib-turbulated internal cooling channels effectively. To construct the surrogate, we use the deep operator network…

Fluid Dynamics · Physics 2023-06-15 Izzet Sahin , Christian Moya , Amirhossein Mollaali , Guang Lin , Guillermo Paniagua

With the recent rise of neural operators, scientific machine learning offers new solutions to quantify uncertainties associated with high-fidelity numerical simulations. Traditional neural networks, such as Convolutional Neural Networks…

Machine Learning · Computer Science 2024-09-04 Fanny Lehmann , Filippo Gatti , Michaël Bertin , Didier Clouteau

Numerical simulations on fluid dynamics problems primarily rely on spatially or/and temporally discretization of the governing equation into the finite-dimensional algebraic system solved by computers. Due to complicated nature of the…

Computational Physics · Physics 2021-07-23 Luning Sun , Han Gao , Shaowu Pan , Jian-Xun Wang

Shape optimization is essential in aerospace vehicle design, including reentry systems, and propulsion system components, as it directly influences aerodynamic efficiency, structural integrity, and overall mission success. Rapid and…

Machine Learning · Computer Science 2025-05-27 Ahmad Peyvan , Varun Kumar , George Em Karniadakis

Recent advancements in operator-type neural networks have shown promising results in approximating the solutions of spatiotemporal Partial Differential Equations (PDEs). However, these neural networks often entail considerable training…

Machine Learning · Computer Science 2025-05-08 Shuhao Cao , Francesco Brarda , Ruipeng Li , Yuanzhe Xi

Numerical solutions of partial differential equations (PDEs) require expensive simulations, limiting their application in design optimization, model-based control, and large-scale inverse problems. Surrogate modeling techniques seek to…

Computational Physics · Physics 2022-05-18 James Duvall , Karthik Duraisamy , Shaowu Pan

Spatio-temporal data, which consists of responses or measurements gathered at different times and positions, is ubiquitous across diverse applications of civil infrastructure. While SciML methods have made significant progress in tackling…

Machine Learning · Statistics 2025-06-16 Jichuan Tang , Patrick T. Brewick , Ryan G. McClarren , Christopher Sweet

Efficiently predicting the flowfield and load in aerodynamic shape optimisation remains a highly challenging and relevant task. Deep learning methods have been of particular interest for such problems, due to their success for solving…

Fluid Dynamics · Physics 2021-06-16 Li-Wei Chen , Berkay Alp Cakal , Xiangyu Hu , Nils Thuerey

Neural network surrogate models have emerged as a promising approach to model solution fields for a wide variety of boundary value problems encountered in physical modeling. Stochastic problems represent an area of particularly high…

Machine Learning · Statistics 2026-05-18 Noah Wade , Kirubel Teferra

Neural operators are capable of capturing nonlinear mappings between infinite-dimensional functional spaces, offering a data-driven approach to modeling complex functional relationships in classical density functional theory (cDFT). In this…

Operator-based neural network architectures such as DeepONets have emerged as a promising tool for the surrogate modeling of physical systems. In general, towards operator surrogate modeling, the training data is generated by solving the…

Machine Learning · Computer Science 2024-02-28 Shivam Choubey , Birupaksha Pal , Manish Agrawal
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