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Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the selection of the CG mapping algorithm, which…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Attention Graph Neural Networks (AT-GNNs), such as GAT and Graph Transformer, have demonstrated superior performance compared to other GNNs. However, existing GNN systems struggle to efficiently train AT-GNNs on GPUs due to their intricate…

Graph neural networks (GNNs) have shown significant accuracy improvements in a variety of graph learning domains, sparking considerable research interest. To translate these accuracy improvements into practical applications, it is essential…

Designing neural architectures for edge devices is subject to constraints of accuracy, inference latency, and computational cost. Traditionally, researchers manually craft deep neural networks to meet the needs of mobile devices. Neural…

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…

Graph Neural Networks (GNNs) have been widely used for modeling graph-structured data. With the development of numerous GNN variants, recent years have witnessed groundbreaking results in improving the scalability of GNNs to work on static…

Molecular dynamics (MD) simulations are a central tool in science and engineering enabling the study of dynamical behavior and the link between microscopic structure and macroscopic function. Their high computational cost, however, has…

A graph neural network (GNN) approach is introduced in this work which enables mesh-based three-dimensional super-resolution of fluid flows. In this framework, the GNN is designed to operate not on the full mesh-based field at once, but on…

In this paper, we propose a graph neural network, DisGNet, for learning the graph distance matrix to address the forward kinematics problem of the Gough-Stewart platform. DisGNet employs the k-FWL algorithm for message-passing, providing…

Mesh-based simulation using Graph Neural Networks (GNNs) has been recognized as a promising approach for modeling fluid dynamics. However, the mesh refinement techniques which allocate finer resolution to regions with steep gradients can…

Fracture is one of the main causes of failure in engineering structures. Phase field methods coupled with adaptive mesh refinement (AMR) techniques have been widely used to model crack propagation due to their ease of implementation and…

This paper presents a novel approach for accelerating n-body simulations by integrating a physics-informed graph neural networks (GNN) with traditional numerical methods. Our method implements a leapfrog-based simulation engine to generate…

Accelerating the deep learning inference is very important for real-time applications. In this paper, we propose a novel method to fuse the layers of convolutional neural networks (CNNs) on Graphics Processing Units (GPUs), which applies…

Graph Neural Networks (GNNs) are proven to be powerful models to generate node embedding for downstream applications. However, due to the high computation complexity of GNN inference, it is hard to deploy GNNs for large-scale or real-time…

Learning the physical simulation on large-scale meshes with flat Graph Neural Networks (GNNs) and stacking Message Passings (MPs) is challenging due to the scaling complexity w.r.t. the number of nodes and over-smoothing. There has been…

As graphs grow larger, full-batch GNN training becomes hard for single GPU memory. Therefore, to enhance the scalability of GNN training, some studies have proposed sampling-based mini-batch training and distributed graph learning. However,…

Graph Neural Networks (GNNs) are a promising deep learning approach for circumventing many real-world problems on graph-structured data. However, these models usually have at least one of four fundamental limitations: over-smoothing,…

Training Graph Neural Networks (GNNs) on real-world graphs consisting of billions of nodes and edges is quite challenging, primarily due to the substantial memory needed to store the graph and its intermediate node and edge features, and…

Graph Neural Networks (GNNs) have achieved state-of-the-art (SOTA) performance in diverse domains. However, training GNNs on large-scale graphs poses significant challenges due to high memory demands and significant communication overhead…