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Among the many variants of graph neural network (GNN) architectures capable of modeling data with cross-instance relations, an important subclass involves layers designed such that the forward pass iteratively reduces a graph-regularized…

Graph Neural Networks (GNNs) are powerful tools for learning graph-structured data, but their scalability is hindered by inefficient mini-batch generation, data transfer bottlenecks, and costly inter-GPU synchronization. Existing training…

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,…

Graph foundation models have demonstrated remarkable adaptability across diverse downstream tasks through large-scale pretraining on graphs. However, existing implementations of the backbone model, graph transformers, are typically limited…

Graph neural networks (GNNs) leverage the connectivity and structure of real-world graphs to learn intricate properties and relationships between nodes. Many real-world graphs exceed the memory capacity of a GPU due to their sheer size, and…

Hypergraph neural networks (HGNNs) effectively model complex high-order relationships in domains like protein interactions and social networks by connecting multiple vertices through hyperedges, enhancing modeling capabilities, and reducing…

Graph Neural Networks (GNNs) have become popular across a diverse set of tasks in exploring structural relationships between entities. However, due to the highly connected structure of the datasets, distributed training of GNNs on…

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 recently exploded in popularity thanks to their broad applicability to graph-related problems such as quantum chemistry, drug discovery, and high energy physics. However, meeting demand for novel GNN models…

Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from…

Graph-structured data is ubiquitous in the real world, and Graph Neural Networks (GNNs) have become increasingly popular in various fields due to their ability to process such irregular data directly. However, as data scale, GNNs become…

Graph Neural Networks (GNN) are indispensable in learning from graph-structured data, yet their rising computational costs, especially on massively connected graphs, pose significant challenges in terms of execution performance. To tackle…

In recent years, pre-trained graph neural networks (GNNs) have been developed as general models which can be effectively fine-tuned for various potential downstream tasks in materials science, and have shown significant improvements in…

We introduce a multi-tasking graph convolutional neural network, HydraGNN, to simultaneously predict both global and atomic physical properties and demonstrate with ferromagnetic materials. We train HydraGNN on an open-source ab initio…

Atomistic foundation models (AFMs) have great promise as accurate interatomic potentials, and have enabled data-efficient molecular dynamics simulations with near quantum mechanical accuracy. However, AFMs remain markedly slower at…

As large language models (LLMs) continue to revolutionize AI research, there is a growing interest in building large-scale brain foundation models to advance neuroscience. While most existing brain foundation models are pre-trained on…

We propose a framework that automatically transforms non-scalable GNNs into precomputation-based GNNs which are efficient and scalable for large-scale graphs. The advantages of our framework are two-fold; 1) it transforms various…

Graph Convolutional Networks (GCNs) are extensively utilized for deep learning on graphs. The large data sizes of graphs and their vertex features make scalable training algorithms and distributed memory systems necessary. Since the…

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 a powerful approach for solving many network mining tasks. However, learning on large graphs remains a challenge - many recently proposed scalable GNN approaches rely on an expensive…