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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 become a prevailing tool for learning physical dynamics. However, they still encounter several challenges: 1) Physical laws abide by symmetry, which is a vital inductive bias accounting for model…

Mechanics-related problems often present unique challenges in achieving accurate geometric and physical representations, particularly for non-uniform structures. Graph neural networks (GNNs) have emerged as a promising tool to tackle these…

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 (GNN) come in many flavors, but should always be either invariant (permutation of the nodes of the input graph does not affect the output) or equivariant (permutation of the input permutes the output). In this paper,…

Graph Neural Networks (GNNs) are the state-of-the-art model for machine learning on graph-structured data. The most popular class of GNNs operate by exchanging information between adjacent nodes, and are known as Message Passing Neural…

Graph neural networks (GNNs) are powerful tools for handling graph-structured data. However, their design often limits them to learning only higher-order feature interactions, leaving low-order feature interactions overlooked. To address…

Message-passing graph neural networks (MPNNs) have emerged as the leading approach for machine learning on graphs, attracting significant attention in recent years. While a large set of works explored the expressivity of MPNNs, i.e., their…

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making…

Graph Neural Networks (GNNs) are powerful deep learning methods for Non-Euclidean data. Popular GNNs are message-passing algorithms (MPNNs) that aggregate and combine signals in a local graph neighborhood. However, shallow MPNNs tend to…

In recent years, substantial progress has been made on Graph Convolutional Networks (GCNs). However, the computing of GCN usually requires a large memory space for keeping the entire graph. In consequence, GCN is not flexible enough,…

Capturing long-range dependencies in feature representations is crucial for many visual recognition tasks. Despite recent successes of deep convolutional networks, it remains challenging to model non-local context relations between visual…

Graph Neural Networks (GNNs) are a framework for graph representation learning, where a model learns to generate low dimensional node embeddings that encapsulate structural and feature-related information. GNNs are usually trained in an…

Graph neural networks (GNN) has been successfully applied to operate on the graph-structured data. Given a specific scenario, rich human expertise and tremendous laborious trials are usually required to identify a suitable GNN architecture.…

Graph neural network (GNN) is a popular tool to learn the lower-dimensional representation of a graph. It facilitates the applicability of machine learning tasks on graphs by incorporating domain-specific features. There are various options…

Graph Neural Networks (GNNs) show strong expressive power on graph data mining, by aggregating information from neighbors and using the integrated representation in the downstream tasks. The same aggregation methods and parameters for each…

By conceiving physical systems as 3D many-body point clouds, geometric graph neural networks (GNNs), such as SE(3)/E(3) equivalent GNNs, have showcased promising performance. In particular, their effective message-passing mechanics make…

Graph signals are signals with an irregular structure that can be described by a graph. Graph neural networks (GNNs) are information processing architectures tailored to these graph signals and made of stacked layers that compose graph…

Graph neural networks (GNNs) have received tremendous attention due to their power in learning effective representations for graphs. Most GNNs follow a message-passing scheme where the node representations are updated by aggregating and…

Recently, message-passing graph neural networks (MPNNs) have shown potential for solving combinatorial and continuous optimization problems due to their ability to capture variable-constraint interactions. While existing approaches leverage…