Related papers: Scalable Parallel Algorithm for Graph Neural Netwo…

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…

This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. While most contemporary…

Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational…

Machine learning potentials have achieved great success in accelerating atomistic simulations. Many of them relying on atom-centered local descriptors are natural for parallelization. More recent message passing neural network (MPNN) models…

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…

The Graph Convolutional Network (GCN) model and its variants are powerful graph embedding tools for facilitating classification and clustering on graphs. However, a major challenge is to reduce the complexity of layered GCNs and make them…

Recent progress in Graph Neural Networks (GNNs) for modeling atomic simulations has the potential to revolutionize catalyst discovery, which is a key step in making progress towards the energy breakthroughs needed to combat climate change.…

Communication is a key bottleneck for distributed graph neural network (GNN) training. This paper proposes GNNPipe, a new approach that scales the distributed full-graph deep GNN training. Being the first to use layer-level model…

Graph neural networks (GNNs) are widely used for learning on graph datasets derived from various real-world scenarios. Learning from extremely large graphs requires distributed training, and mini-batching with sampling is a popular approach…

Deep neural networks (DNNs) continue to grow rapidly in size, making them infeasible to train on a single device. Pipeline parallelism is commonly used in existing DNN systems to support large-scale DNN training by partitioning a DNN into…

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…

Simulation of spiking neural networks has been traditionally done on high-performance supercomputers or large-scale clusters. Utilizing the parallel nature of neural network computation algorithms, GeNN (GPU Enhanced Neural Network)…

Many interesting datasets ubiquitous in machine learning and deep learning can be described via graphs. As the scale and complexity of graph-structured datasets increase, such as in expansive social networks, protein folding, chemical…

While Graph Neural Networks (GNNs) are popular in the deep learning community, they suffer from several challenges including over-smoothing, over-squashing, and gradient vanishing. Recently, a series of models have attempted to relieve…

Distributed full-graph training of Graph Neural Networks (GNNs) over large graphs is bandwidth-demanding and time-consuming. Frequent exchanges of node features, embeddings and embedding gradients (all referred to as messages) across…

The training process of Deep Neural Network (DNN) is compute-intensive, often taking days to weeks to train a DNN model. Therefore, parallel execution of DNN training on GPUs is a widely adopted approach to speed up the process nowadays.…

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)…

Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…

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) have emerged as powerful tools for various graph mining tasks, yet existing scalable solutions often struggle to balance execution efficiency with prediction accuracy. These difficulties stem from iterative…