Related papers: Graph Neural Network Approach to Predicting Magnet…

Deep learning's performance has been extensively recognized recently. Graph neural networks (GNNs) are designed to deal with graph-structural data that classical deep learning does not easily manage. Since most GNNs were created using…

Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potentials (MLIPs). GNNs perform message passing on predefined graphs…

Social and information networks are gaining huge popularity recently due to their various applications. Knowledge representation through graphs in the form of nodes and edges should preserve as many characteristics of the original data as…

Graph neural networks (GNNs) have emerged as a powerful model to capture critical graph patterns. Instead of treating them as black boxes in an end-to-end fashion, attempts are arising to explain the model behavior. Existing works mainly…

Learning to reason about relations and dynamics over multiple interacting objects is a challenging topic in machine learning. The challenges mainly stem from that the interacting systems are exponentially-compositional, symmetrical, and…

We propose an interpretable graph neural network framework to denoise single or multiple noisy graph signals. The proposed graph unrolling networks expand algorithm unrolling to the graph domain and provide an interpretation of the…

Mesh-based Graph Neural Networks (GNNs) have recently shown capabilities to simulate complex multiphysics problems with accelerated performance times. However, mesh-based GNNs require a large number of message-passing (MP) steps and suffer…

Graph Neural Networks (GNNs) with numerical node features and graph structure as inputs have demonstrated superior performance on various supervised learning tasks with graph data. However the numerical node features utilized by GNNs are…

We define a novel type of ensemble Graph Convolutional Network (GCN) model. Using optimized linear projection operators to map between spatial scales of graph, this ensemble model learns to aggregate information from each scale for its…

To improve the robustness of graph neural networks (GNN), graph structure learning (GSL) has attracted great interest due to the pervasiveness of noise in graph data. Many approaches have been proposed for GSL to jointly learn a clean graph…

Graph neural networks are deep neural networks designed for graphs with attributes attached to nodes or edges. The number of research papers in the literature concerning these models is growing rapidly due to their impressive performance on…

Graph Neural Networks (GNNs) have shown success in learning from graph-structured data, with applications to fraud detection, recommendation, and knowledge graph reasoning. However, training GNN efficiently is challenging because: 1) GPU…

We propose a theoretical framework for training Graph Neural Networks (GNNs) on large input graphs via training on small, fixed-size sampled subgraphs. This framework is applicable to a wide range of models, including popular sampling-based…

Graphs representation learning has been a very active research area in recent years. The goal of graph representation learning is to generate graph representation vectors that capture the structure and features of large graphs accurately.…

Recently, Graph Neural Networks (GNNs) have greatly advanced the task of graph classification. Typically, we first build a unified GNN model with graphs in a given training set and then use this unified model to predict labels of all the…

Link prediction is a fundamental task in graph learning, inherently shaped by the topology of the graph. While traditional heuristics are grounded in graph topology, they encounter challenges in generalizing across diverse graphs. Recent…

Graph neural networks (GNNs) are typically applied to static graphs that are assumed to be known upfront. This static input structure is often informed purely by insight of the machine learning practitioner, and might not be optimal for the…

The objective of this paper is to investigate the ability of physics-informed neural networks to learn the magnetic field response as a function of design parameters in the context of a two-dimensional (2-D) magnetostatic problem. Our…

Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new…

Graph Neural Networks (GNNs) are a popular class of machine learning models. Inspired by the learning to explain (L2X) paradigm, we propose L2XGNN, a framework for explainable GNNs which provides faithful explanations by design. L2XGNN…