Related papers: GALDS: A Graph-Autoencoder-based Latent Dynamics S…

Computational Intelligence (CI) techniques have shown great potential as a surrogate model of expensive physics simulation, with demonstrated ability to make fast predictions, albeit at the expense of accuracy in some cases. For many…

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…

Neurons exhibit complex geometry in their branched networks of neurites which is essential to the function of individual neuron but also brings challenges to transport a wide variety of essential materials throughout their neurite networks…

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…

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…

Subsurface simulations use computational models to predict the flow of fluids (e.g., oil, water, gas) through porous media. These simulations are pivotal in industrial applications such as petroleum production, where fast and accurate…

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…

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,…

This study introduces a two-scale Graph Neural Operator (GNO), namely, LatticeGraphNet (LGN), designed as a surrogate model for costly nonlinear finite-element simulations of three-dimensional latticed parts and structures. LGN has two…

Simulating dynamic physical interactions is a critical challenge across multiple scientific domains, with applications ranging from robotics to material science. For mesh-based simulations, Graph Network Simulators (GNSs) pose an efficient…

Accurate simulation of granular flow dynamics is crucial for assessing various geotechnical risks, including landslides and debris flows. Granular flows involve a dynamic rearrangement of particles exhibiting complex transitions from…

In many cutting-edge applications, high-fidelity computational models prove to be too slow for practical use and are therefore replaced by much faster surrogate models. Recently, deep learning techniques have increasingly been utilized to…

The goal of this work is to address two limitations in autoencoder-based models: latent space interpretability and compatibility with unstructured meshes. This is accomplished here with the development of a novel graph neural network (GNN)…

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…

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…

Latent representations of drugs and their targets produced by contemporary graph autoencoder-based models have proved useful in predicting many types of node-pair interactions on large networks, including drug-drug, drug-target, and…

We propose a new graph neural network (GNN) module, based on relaxations of recently proposed geometric scattering transforms, which consist of a cascade of graph wavelet filters. Our learnable geometric scattering (LEGS) module enables…

Graph auto-encoders have proved to be useful in network embedding task. However, current models only consider explicit structures and fail to explore the informative latent structures cohered in networks. To address this issue, we propose a…

We propose a novel Stochastic Differential Equation (SDE) framework to address the problem of learning uncertainty-aware representations for graph-structured data. While Graph Neural Ordinary Differential Equations (GNODEs) have shown…

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…