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Molecular dynamics (MD) simulation predicts the trajectory of atoms by solving Newton's equation of motion with a numeric integrator. Due to physical constraints, the time step of the integrator need to be small to maintain sufficient…

Equivariant Graph Neural Networks (GNNs) have achieved remarkable success across diverse scientific applications. However, existing approaches face critical efficiency challenges when scaling to large geometric graphs and suffer significant…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…

Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower…

Accurate and efficient power flow (PF) analysis is crucial in modern electrical networks' operation and planning. Therefore, there is a need for scalable algorithms that can provide accurate and fast solutions for both small and large scale…

Graph Neural Networks (GNNs) have shown great superiority on non-Euclidean graph data, achieving ground-breaking performance on various graph-related tasks. As a practical solution to train GNN on large graphs with billions of nodes and…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

Infrared and visible image fusion has gradually proved to be a vital fork in the field of multi-modality imaging technologies. In recent developments, researchers not only focus on the quality of fused images but also evaluate their…

Graph neural networks (GNNs), an emerging deep learning model class, can extract meaningful representations from highly expressive graph-structured data and are therefore gaining popularity for wider ranges of applications. However, current…

Graph Neural Networks (GNNs) are vital for learning from graph-structured data, enabling applications in network analysis, recommendation systems, and speech analytics. Deploying them on edge devices like client PCs and laptops enhances…

This work presents FG-Net, a general deep learning framework for large-scale point clouds understanding without voxelizations, which achieves accurate and real-time performance with a single NVIDIA GTX 1080 GPU. First, a novel noise and…

We present MeshGraphNet-Transformer (MGN-T), a novel architecture that combines the global modeling capabilities of Transformers with the geometric inductive bias of MeshGraphNets, while preserving a mesh-based graph representation. MGN-T…

The increasing size and complexity of modern deep neural networks (DNNs) pose significant challenges for on-device inference on mobile GPUs, with limited memory and computational resources. Existing DNN acceleration frameworks primarily…

Graph neural networks (GNNs) are gaining increasing popularity as a promising approach to machine learning on graphs. Unlike traditional graph workloads where each vertex/edge is associated with a scalar, GNNs attach a feature tensor to…

Graph neural networks (GNNs) have gained significant interest for applications such as citation network analysis and drug discovery due to their ability to apply machine learning techniques on graph-structured data. GNNs typically employ a…

Machine Learning surrogates for Computational Fluid Dynamics (CFD), particularly Graph Neural Networks (GNNs) and Transformers, have become a new important approach for accelerating physics simulations. However, we identify a critical…

Numerical modeling of polycrystal plasticity is computationally intensive. We employ Graph Neural Networks (GNN) to predict stresses on complex geometries for polycrystal plasticity from Finite Element Method (FEM) simulations. We present a…

Traffic flow forecasting is a critical spatio-temporal data mining task with wide-ranging applications in intelligent route planning and dynamic traffic management. Recent advancements in deep learning, particularly through Graph Neural…

The core of molecular dynamics simulation fundamentally lies in the interatomic potential. Traditional empirical potentials lack accuracy, while first-principles methods are computationally prohibitive. Machine learning interatomic…

Graph neural networks (GNNs) process large-scale graphs consisting of a hundred billion edges. In contrast to traditional deep learning, unique behaviors of the emerging GNNs are engaged with a large set of graphs and embedding data on…