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Graph Neural Networks (GNNs) have gained significant traction for simulating complex physical systems, with models like MeshGraphNet demonstrating strong performance on unstructured simulation meshes. However, these models face several…

Graph neural network universal interatomic potentials (GNN-UIPs) have demonstrated remarkable generalization and transfer capabilities in material discovery and property prediction. These models can accelerate molecular dynamics (MD)…

Mesh-based Graph Neural Networks (GNNs) have recently shown capabilities to simulate complex multiphysics problems with accelerated performance times. However, mesh-based GNNs require a large number of message-passing (MP) steps and suffer…

A key performance bottleneck when training graph neural network (GNN) models on large, real-world graphs is loading node features onto a GPU. Due to limited GPU memory, expensive data movement is necessary to facilitate the storage of these…

Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…

Mesh-based graph neural networks (GNNs) have become effective surrogates for PDE simulations, yet their deep message passing incurs high cost and over-smoothing on large, long-range meshes; hierarchical GNNs shorten propagation paths but…

Recent advances in applying Graph Neural Networks (GNNs) to molecular science have showcased the power of learning three-dimensional (3D) structure representations with GNNs. However, most existing GNNs suffer from the limitations of…

Molecular dynamics simulations can generate atomically detailed trajectories of complex systems, but analyzing these dynamics can be challenging when systems lack well-established quantitative descriptors (features). Graph neural networks…

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…

Physics-based deep learning frameworks have shown to be effective in accurately modeling the dynamics of complex physical systems with generalization capability across problem inputs. Data-driven networks like GNN, Neural Operators have…

We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically…

Graph Neural Networks (GNNs) are powerful deep learning models to generate node embeddings on graphs. When applying deep GNNs on large graphs, it is still challenging to perform training in an efficient and scalable way. We propose a novel…

Graph Neural Networks (GNNs) have demonstrated impressive performance across diverse graph-based tasks by leveraging message passing to capture complex node relationships. However, on large-scale real-world graphs, GNNs face two major…

Graph Neural Networks (GNNs) show strong promise for circuit analysis, but scaling to modern large-scale circuit graphs is limited by GPU memory and training cost, especially for deep models. We revisit deep GNNs for circuit graphs and show…

Graph neural networks (GNNs) have extended the success of deep neural networks (DNNs) to non-Euclidean graph data, achieving ground-breaking performance on various tasks such as node classification and graph property prediction.…

We present GraphDepth, a monocular depth estimation architecture that synergistically integrates Graph Neural Networks (GNNs) within a convolutional encoder-decoder framework. Our approach embeds efficient GraphSAGE layers at multiple…

We present distributed algorithms for training dynamic Graph Neural Networks (GNN) on large scale graphs spanning multi-node, multi-GPU systems. To the best of our knowledge, this is the first scaling study on dynamic GNN. We devise…

Graph neural networks (GNNs) naturally align with sparse operators and unstructured discretizations, making them a promising paradigm for physics-informed machine learning in computational mechanics. Motivated by discrete physics losses and…

In recent years, Graph Neural Network (GNN) based models have shown promising results in simulating physics of complex systems. However, training dedicated graph network based physics simulators can be costly, as most models are confined to…

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…