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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

Graph neural networks, recently introduced into the field of fluid flow surrogate modeling, have been successfully applied to model the temporal evolution of various fluid flow systems. Existing applications, however, are mostly restricted…

Fluid Dynamics · Physics 2026-01-14 Rui Gao , Zhi Cheng , Rajeev K. Jaiman

Continuum mechanics simulators, numerically solving one or more partial differential equations, are essential tools in many areas of science and engineering, but their performance often limits application in practice. Recent modern machine…

Machine Learning · Computer Science 2021-06-10 Mario Lino , Chris Cantwell , Anil A. Bharath , Stathi Fotiadis

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

Cantilevered elastic foils can undergo self-induced, large-amplitude flapping when subject to fluid flow, a widely observed phenomenon of fluid-structure interaction, from fluttering leaves or the movement of fish fins. When harnessed in…

Fluid Dynamics · Physics 2025-12-01 Aarshana R. Parekh , Rui Gao , Rajeev K. Jaiman

Computational fluid dynamics (CFD) provides high-fidelity simulations of fluid flows but remains computationally expensive for many-query applications. In recent years deep learning (DL) has been used to construct data-driven fluid-dynamic…

Machine Learning · Computer Science 2026-04-13 David Ramos , Lucas Lacasa , Fermín Gutiérrez , Eusebio Valero , Gonzalo Rubio

Reliable evaluations of geotechnical hazards like landslides and debris flow require accurate simulation of granular flow dynamics. Traditional numerical methods can simulate the complex behaviors of such flows that involve solid-like to…

Geophysics · Physics 2023-11-14 Yongjin Choi , Krishna Kumar

Reservoir simulations are computationally expensive in the well control and well placement optimization. Generally, numerous simulation runs (realizations) are needed in order to achieve the optimal well locations. In this paper, we propose…

Machine Learning · Computer Science 2022-03-23 Haoyu Tang , Wennan Long

While complex simulations of physical systems have been widely used in engineering and scientific computing, lowering their often prohibitive computational requirements has only recently been tackled by deep learning approaches. In this…

Numerical Analysis · Mathematics 2023-10-26 Chuanbo Hua , Federico Berto , Michael Poli , Stefano Massaroli , Jinkyoo Park

Graph neural networks (GNNs) have emerged as powerful surrogates for mesh-based computational fluid dynamics (CFD), but training them on high-resolution unstructured meshes with hundreds of thousands of nodes remains prohibitively…

Machine Learning · Computer Science 2025-09-17 Paul Garnier , Vincent Lannelongue , Elie Hachem

Accurate and scalable surrogate models for AC power flow are essential for real-time grid monitoring, contingency analysis, and decision support in increasingly dynamic and inverter-dominated power systems. However, most existing surrogates…

Systems and Control · Electrical Eng. & Systems 2025-07-04 Shrenik Jadhav , Birva Sevak , Srijita Das , Wencong Su , Van-Hai Bui

Optimization and uncertainty quantification have been playing an increasingly important role in computational hemodynamics. However, existing methods based on principled modeling and classic numerical techniques have faced significant…

Medical Physics · Physics 2022-09-07 Pan Du , Xiaozhi Zhu , Jian-Xun Wang

Solving large complex partial differential equations (PDEs), such as those that arise in computational fluid dynamics (CFD), is a computationally expensive process. This has motivated the use of deep learning approaches to approximate the…

Machine Learning · Computer Science 2020-08-18 Filipe de Avila Belbute-Peres , Thomas D. Economon , J. Zico Kolter

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

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

Traditional computational fluid dynamics calculates the physical information of the flow field by solving partial differential equations, which takes a long time to calculate and consumes a lot of computational resources. We build a fluid…

Fluid Dynamics · Physics 2022-02-28 Qiang Liu , Wei Zhu , Xiyu Jia , Feng Ma , Yu Gao

Buoyancy-driven heat transfer in closed cavities serves as a canonical testbed for thermal design High-fidelity CFD modelling yields accurate thermal field solutions, yet its reliance on expert-crafted physics models, fine meshes, and…

Computer Vision and Pattern Recognition · Computer Science 2025-09-09 Mohammad Ahangarkiasari , Hassan Pouraria

Subsurface flow problems usually involve some degree of uncertainty. Consequently, uncertainty quantification is commonly necessary for subsurface flow prediction. In this work, we propose a methodology for efficient uncertainty…

Signal Processing · Electrical Eng. & Systems 2020-12-02 Nanzhe Wang , Haibin Chang , Dongxiao Zhang

Numerical simulation of multi-phase fluid dynamics in porous media is critical to a variety of geoscience applications. Data-driven surrogate models using Convolutional Neural Networks (CNNs) have shown promise but are constrained to…

Computational Physics · Physics 2024-12-18 Jiamin Jiang , Jingrun Chen , Zhouwang Yang

We introduce a novel masked pre-training technique for graph neural networks (GNNs) applied to computational fluid dynamics (CFD) problems. By randomly masking up to 40\% of input mesh nodes during pre-training, we force the model to learn…

Machine Learning · Computer Science 2025-08-27 Paul Garnier , Vincent Lannelongue , Jonathan Viquerat , Elie Hachem