Related papers: Rapid training of Hamiltonian graph networks using…
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…
Despite the successes of machine learning methods in physical sciences, prediction of the Hamiltonian, and thus electronic properties, is still unsatisfactory. Here, based on graph neural network architecture, we present an extendable…
Graph neural networks (GNNs) have achieved success in various inference tasks on graph-structured data. However, common challenges faced by many GNNs in the literature include the problem of graph node embedding under various geometries and…
Deep graph neural networks (GNNs) have achieved excellent results on various tasks on increasingly large graph datasets with millions of nodes and edges. However, memory complexity has become a major obstacle when training deep GNNs for…
Distributed training of graph neural networks (GNNs) has become a crucial technique for processing large graphs. Prevalent GNN frameworks are model-centric, necessitating the transfer of massive graph vertex features to GNN models, which…
Optimizing spectral graph neural networks (GNNs) remains a critical challenge in the field, yet the underlying processes are not well understood. In this paper, we investigate the inherent differences between graph convolution parameters…
Graph Neural Networks (GNNs) have become the standard for graph representation learning but remain vulnerable to structural perturbations. We propose a novel framework that integrates persistent homology features with stability…
Graph Neural Networks (GNNs) have emerged as a powerful and flexible framework for representation learning on irregular data. As they generalize the operations of classical CNNs on grids to arbitrary topologies, GNNs also bring much of the…
Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting ab initio density functional theory (DFT) calculations when the underlying lattices can be represented as small…
Predicting the dynamic behaviors of particles in suspension subject to hydrodynamic interaction (HI) and external drive can be critical for many applications. By harvesting advanced deep learning techniques, the present work introduces a…
Training deep neural networks (DNNs) can be difficult due to the occurrence of vanishing/exploding gradients during weight optimization. To avoid this problem, we propose a class of DNNs stemming from the time discretization of Hamiltonian…
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…
We show that a neural network, trained on the entanglement spectra of a nearest neighbor Heisenberg chain in a random transverse magnetic field, can be used to efficiently study the ergodic/many-body localized properties of a number of…
Heterogeneous graph neural networks (HGNNs) have been blossoming in recent years, but the unique data processing and evaluation setups used by each work obstruct a full understanding of their advancements. In this work, we present a…
Graph representation learning methods are highly effective in handling complex non-Euclidean data by capturing intricate relationships and features within graph structures. However, traditional methods face challenges when dealing with…
Graph Neural Networks (GNNs) have been studied through the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the…
Deep learning has led to tremendous advancements in the field of Artificial Intelligence. One caveat however is the substantial amount of compute needed to train these deep learning models. Training a benchmark dataset like ImageNet on a…
Training Graph Neural Networks(GNNs) on a large monolithic graph presents unique challenges as the graph cannot fit within a single machine and it cannot be decomposed into smaller disconnected components. Distributed sampling-based…
In this work, we propose to employ information-geometric tools to optimize a graph neural network architecture such as the graph convolutional networks. More specifically, we develop optimization algorithms for the graph-based…
Heterogeneous Graph Neural Networks (HGNNs) have gained significant popularity in various heterogeneous graph learning tasks. However, most existing HGNNs rely on spatial domain-based methods to aggregate information, i.e., manually…