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Binary Neural Networks (BNNs) have garnered significant attention due to their immense potential for deployment on edge devices. However, the non-differentiability of the quantization function poses a challenge for the optimization of BNNs,…

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…

We develop and implement two realizations of quantum graph neural networks (QGNN), applied to the task of particle interaction simulation. The first QGNN is a speculative quantum-classical hybrid learning model that relies on the ability to…

Photonic computing shows great potential for signal processing and artificial intelligence (AI) acceleration due to its ultra-high speed, low energy consumption, and inherent parallelism. Existing photonic computing research has mainly…

This paper proposes a Fast Graph Convolutional Neural Network (FGRNN) architecture to predict sequences with an underlying graph structure. The proposed architecture addresses the limitations of the standard recurrent neural network (RNN),…

We present BatchGNN, a distributed CPU system that showcases techniques that can be used to efficiently train GNNs on terabyte-sized graphs. It reduces communication overhead with macrobatching in which multiple minibatches' subgraph…

Heterogeneous Graph Neural Networks (HGNNs) are powerful tools for deep learning on heterogeneous graphs. Typical HGNNs require repetitive message passing during training, limiting efficiency for large-scale real-world graphs. Recent…

Graph Neural Networks (GNNs) are routinely used in molecular physics, social sciences, and economics to model many-body interactions in graph-like systems. However, GNNs are inherently local and can suffer from information flow bottlenecks.…

Graph neural networks (GNNs) are machine learning models specialized for graph data and widely used in many applications. To train GNNs on large graphs that exceed CPU memory, several systems store data on disk and conduct out-of-core…

An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accuracy beyond density functional theory is often needed to describe the intermolecular interactions, while most…

Convolutional Neural Networks (CNNs) have produced state-of-the-art results for image classification tasks. However, they are limited in their ability to handle rotational and viewpoint variations due to information loss in max-pooling…

Advancement in finite element methods have become essential in various disciplines, and in particular for Computational Fluid Dynamics (CFD), driving research efforts for improved precision and efficiency. While Convolutional Neural…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…

Most Graph Neural Networks (GNNs) operate at the first-order scale, even though multi-scale representations are known to be crucial in domains such as image classification. In this work, we investigate whether GNNs can similarly benefit…

Continuum mechanics simulators, numerically solving one or more partial differential equations, are essential tools in many areas of science and engineering, but their performance often limits application in practice. Recent modern machine…

Heterogeneous Graph Neural Networks (HGNNs) have expanded graph representation learning to heterogeneous graph fields. Recent studies have demonstrated their superior performance across various applications, including medical analysis and…

While deep learning-based robotic grasping technology has demonstrated strong adaptability, its computational complexity has also significantly increased, making it unsuitable for scenarios with high real-time requirements. Therefore, we…

We introduce FastGraph, a novel GPU-optimized k-nearest neighbor algorithm specifically designed to accelerate graph construction in low-dimensional spaces (2-10 dimensions), critical for high-performance graph neural networks. Our method…

Recently, graph-based models designed for downstream tasks have significantly advanced research on graph neural networks (GNNs). GNN baselines based on neural message-passing mechanisms such as GCN and GAT perform worse as the network…

Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be…