Related papers: GrainGNN: A dynamic graph neural network for predi…

In the recent years, the domain of fast flow field prediction has been vastly dominated by pixel-based convolutional neural networks. Yet, the recent advent of graph convolutional neural networks (GCNNs) have attracted a considerable…

Graph Neural Networks (GNNs) have shown success in many real-world applications that involve graph-structured data. Most of the existing single-node GNN training systems are capable of training medium-scale graphs with tens of millions of…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

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…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…

Quantification of microstructures is crucial for understanding processing-structure and structure-property relationships in polycrystalline materials. Delineating grain boundaries in bright-field transmission electron micrographs, however,…

Implicit graph neural networks have gained popularity in recent years as they capture long-range dependencies while improving predictive performance in static graphs. Despite the tussle between performance degradation due to the…

A Physics-Informed Dynamic Graph Neural Network (PIDGeuN) is presented to accurately, efficiently and robustly predict the nonlinear transient dynamics of microgrids in the presence of disturbances. The graph-based architecture of PIDGeuN…

Graph neural networks (GNNs) model nonlinear representations in graph data with applications in distributed agent coordination, control, and planning among others. Current GNN architectures assume ideal scenarios and ignore link…

Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN…

Many climate processes are characterized using large systems of nonlinear differential equations; this, along with the immense amount of data required to parameterize complex interactions, means that Earth-System Model (ESM) simulations may…

A dynamic graph (DG) is frequently encountered in numerous real-world scenarios. Consequently, A dynamic graph convolutional network (DGCN) has been successfully applied to perform precise representation learning on a DG. However,…

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…

Accurately simulating soft tissue deformation is crucial for surgical training, pre-operative planning, and real-time haptic feedback systems. While physics-based models such as the finite element method (FEM) provide high-fidelity results,…

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…

Discrete dislocation dynamics (DDD) is a widely employed computational method to study plasticity at the mesoscale that connects the motion of dislocation lines to the macroscopic response of crystalline materials. However, the…

Grain boundaries (GBs) often control the processing and properties of polycrystalline materials. Here, a potentially transformative research is represented by constructing GB property diagrams as functions of temperature and bulk…

Graph neural networks (GNNs) emerge as a powerful approach to process non-euclidean data structures and have been proved powerful in various application domains such as social networks and e-commerce. While such graph data maintained in…

Graph neural networks (GNNs) are powerful tools for exploring and learning from graph structures and features. As such, achieving high-performance execution for GNNs becomes crucially important. Prior works have proposed to explore the…

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…