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Mesh-based simulations play a key role when modeling complex physical systems that, in many disciplines across science and engineering, require the solution of parametrized time-dependent nonlinear partial differential equations (PDEs). In…

Numerical Analysis · Mathematics 2023-08-04 Nicola Rares Franco , Stefania Fresca , Filippo Tombari , Andrea Manzoni

Numerical simulation of multi-phase fluid dynamics in porous media is critical for many energy and environmental applications in Earth's subsurface. Data-driven surrogate modeling provides computationally inexpensive alternatives to…

Computational Physics · Physics 2024-04-16 Jiamin Jiang , Bo Guo

Physics-based models are computationally time-consuming and infeasible for real-time scenarios of urban drainage networks, and a surrogate model is needed to accelerate the online predictive modelling. Fully-connected neural networks (NNs)…

Machine Learning · Computer Science 2024-08-02 Zhiyu Zhang , Chenkaixiang Lu , Wenchong Tian , Zhenliang Liao , Zhiguo Yuan

Aerodynamic optimization is crucial for developing eco-friendly, aerodynamic, and stylish cars, which requires close collaboration between aerodynamicists and stylists, a collaboration impaired by the time-consuming nature of aerodynamic…

Machine Learning · Computer Science 2025-08-05 Sam Jacob Jacob , Markus Mrosek , Carsten Othmer , Harald Köstler

Graph Neural Networks (GNNs) have recently been explored as surrogate models for numerical simulations. While their applications in computational fluid dynamics have been investigated, little attention has been given to structural problems,…

Machine Learning · Computer Science 2025-10-30 Alessandro Lucchetti , Francesco Cadini , Marco Giglio , Luca Lomazzi

This article presents a graph neural network (GNN) based surrogate modeling approach for fluid-acoustic shape optimization. The GNN model transforms mesh-based simulations into a computational graph, enabling global prediction of pressure…

Fluid Dynamics · Physics 2024-12-24 Farnoosh Hadizadeh , Wrik Mallik , Rajeev K. Jaiman

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

We propose GNN-Surrogate, a graph neural network-based surrogate model to explore the parameter space of ocean climate simulations. Parameter space exploration is important for domain scientists to understand the influence of input…

Atmospheric and Oceanic Physics · Physics 2022-02-23 Neng Shi , Jiayi Xu , Skylar W. Wurster , Hanqi Guo , Jonathan Woodring , Luke P. Van Roekel , Han-Wei Shen

The ubiquity of fluids in the physical world explains the need to accurately simulate their dynamics for many scientific and engineering applications. Traditionally, well established but resource intensive CFD solvers provide such…

Machine Learning · Computer Science 2021-12-21 Lucas Meyer , Louen Pottier , Alejandro Ribes , Bruno Raffin

Surrogate models for the rapid inference of nonlinear boundary value problems in mechanics are helpful in a broad range of engineering applications. However, effective surrogate modeling of applications involving the contact of deformable…

Computational Engineering, Finance, and Science · Computer Science 2025-07-21 Vijay K. Dubey , Collin E. Haese , Osman Gültekin , David Dalton , Manuel K. Rausch , Jan N. Fuhg

In the recent years, the domain of fast flow field prediction has been vastly dominated by pixel-based convolutional neural networks. Yet, the recent advent of graph convolutional neural networks (GCNNs) have attracted a considerable…

Fluid Dynamics · Physics 2021-12-22 Junfeng Chen , Elie Hachem , Jonathan Viquerat

Data-driven modeling approaches can produce fast surrogates to study large-scale physics problems. Among them, graph neural networks (GNNs) that operate on mesh-based data are desirable because they possess inductive biases that promote…

Machine Learning · Computer Science 2023-04-04 Brian R. Bartoldson , Yeping Hu , Amar Saini , Jose Cadena , Yucheng Fu , Jie Bao , Zhijie Xu , Brenda Ng , Phan Nguyen

In engineering design, surrogate models are widely employed to replace computationally expensive simulations by leveraging design variables and geometric parameters from computer-aided design (CAD) models. However, these models often lose…

Machine Learning · Computer Science 2024-06-05 Jangseop Park , Namwoo Kang

Accurate yet efficient surrogate models are essential for large-scale simulations of partial differential equations (PDEs), particularly for uncertainty quantification (UQ) tasks that demand hundreds or thousands of evaluations. We develop…

Developing accurate, data-efficient surrogate models is central to advancing AI for Science. Neural operators (NOs), which approximate mappings between infinite-dimensional function spaces using conventional neural architectures, have…

Machine Learning · Computer Science 2025-09-26 Dibyajyoti Nayak , Somdatta Goswami

During the COVID-19 crisis, mechanistic models have guided evidence-based decision making. However, time-critical decisions in a dynamical environment limit the time available to gather supporting evidence. We address this bottleneck by…

Machine Learning · Computer Science 2026-01-15 Agatha Schmidt , Henrik Zunker , Alexander Heinlein , Martin J. Kühn

Surrogate models driven by sizeable datasets and scientific machine-learning methods have emerged as an attractive microstructure simulation tool with the potential to deliver predictive microstructure evolution dynamics with huge savings…

Materials Science · Physics 2024-01-22 Shaoxun Fan , Andrew L. Hitt , Ming Tang , Babak Sadigh , Fei Zhou

In recent years, various artificial intelligence-based surrogate models have been proposed to provide rapid manufacturability predictions of material forming processes. However, traditional AI-based surrogate models, typically built with…

Machine Learning · Computer Science 2025-07-17 Yingxue Zhao , Qianyi Chen , Haoran Li , Haosu Zhou , Hamid Reza Attar , Tobias Pfaff , Tailin Wu , Nan Li

Current simulation of metal forging processes use advanced finite element methods. Such methods consist of solving mathematical equations, which takes a significant amount of time for the simulation to complete. Computational time can be…

Numerical Analysis · Mathematics 2023-03-20 Meduri Venkata Shivaditya , José Alves , Francesca Bugiotti , Frederic Magoules

Simulating the mechanical response of advanced materials can be done more accurately using concurrent multiscale models than with single-scale simulations. However, the computational costs stand in the way of the practical application of…

Machine Learning · Computer Science 2024-02-21 J. Storm , I. B. C. M. Rocha , F. P. van der Meer
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