Related papers: Equivariant Matrix Function Neural Networks

Functional groups (FGs) are molecular substructures that are served as a foundation for analyzing and predicting chemical properties of molecules. Automatic discovery of FGs will impact various fields of research, including medicinal…

In recent years, there has been a surge in applying deep learning to various challenging design problems in communication networks. The early attempts adopt neural architectures inherited from applications such as computer vision, which…

Neural networks, particularly message-passing neural networks (MPNNs), are increasingly used as heuristics for hard combinatorial optimization problems. Yet many learning-based methods rely on supervision, reinforcement learning, or…

Graph neural networks (GNNs) have received great attention due to their success in various graph-related learning tasks. Several GNN frameworks have then been developed for fast and easy implementation of GNN models. Despite their…

Graph neural networks (GNNs) are a popular class of parametric model for learning over graph-structured data. Recent work has argued that GNNs primarily use the graph for feature smoothing, and have shown competitive results on benchmark…

Hypergraph, an expressive structure with flexibility to model the higher-order correlations among entities, has recently attracted increasing attention from various research domains. Despite the success of Graph Neural Networks (GNNs) for…

Message-Passing Neural Networks (MPNNs) have become a cornerstone for processing and analyzing graph-structured data. However, their effectiveness is often hindered by phenomena such as over-squashing, where long-range dependencies or…

Geometric deep learning enables the encoding of physical symmetries in modeling 3D objects. Despite rapid progress in encoding 3D symmetries into Graph Neural Networks (GNNs), a comprehensive evaluation of the expressiveness of these…

The architecture of a neural network and the selection of its activation function are both fundamental to its performance. Equally vital is ensuring these two elements are well-matched, as their alignment is key to achieving effective…

Graph Convolutional Networks (GCNs) have shown very powerful for graph data representation and learning tasks. Existing GCNs usually conduct feature aggregation on a fixed neighborhood graph in which each node computes its representation by…

Graph neural networks (GNNs) based on message passing between neighboring nodes are known to be insufficient for capturing long-range interactions in graphs. In this project we study hierarchical message passing models that leverage a…

The study of Graph Neural Networks has received considerable interest in the past few years. By extending deep learning to graph-structured data, GNNs can solve a diverse set of tasks in fields including social science, chemistry, and…

Graph neural networks (GNNs) have recently grown in popularity in the field of artificial intelligence (AI) due to their unique ability to ingest relatively unstructured data types as input data. Although some elements of the GNN…

Graph Neural Networks (GNNs) have emerged as a powerful technique for learning on relational data. Owing to the relatively limited number of message passing steps they perform -- and hence a smaller receptive field -- there has been…

Graph Convolutional Network (GCN) has experienced great success in graph analysis tasks. It works by smoothing the node features across the graph. The current GCN models overwhelmingly assume that the node feature information is complete.…

Graph neural networks (GNNs) have struggled to outperform traditional optimization methods on combinatorial problems, limiting their practical impact. We address this gap by introducing a novel chaining procedure for the graph alignment…

In recent studies, neural message passing has proved to be an effective way to design graph neural networks (GNNs), which have achieved state-of-the-art performance in many graph-based tasks. However, current neural-message passing…

Topological Neural Networks (TNNs) incorporate higher-order relational information beyond pairwise interactions, enabling richer representations than Graph Neural Networks (GNNs). Concurrently, topological descriptors based on persistent…

Employing equivariance in neural networks leads to greater parameter efficiency and improved generalization performance through the encoding of domain knowledge in the architecture; however, the majority of existing approaches require an a…

Graph neural networks (GNNs) have become a core paradigm for learning on relational data. In materials science, equivariant GNNs (EGNNs) have emerged as a compelling backbone for crystalline-structure prediction, owing to their ability to…