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Graph learning tasks often hinge on identifying key substructure patterns -- such as triadic closures in social networks or benzene rings in molecular graphs -- that underpin downstream performance. However, most existing graph neural…

Graph Neural Networks (GNNs) have achieved promising performance in a variety of graph-focused tasks. Despite their success, however, existing GNNs suffer from two significant limitations: a lack of interpretability in their results due to…

Machine learning techniques for road networks hold the potential to facilitate many important transportation applications. Graph Convolutional Networks (GCNs) are neural networks that are capable of leveraging the structure of a road…

Graph transformer networks (GTN) are a variant of graph convolutional networks (GCN) that are targeted to heterogeneous graphs in which nodes and edges have associated type information that can be exploited to improve inference accuracy.…

Training deep graph neural networks (GNNs) poses a challenging task, as the performance of GNNs may suffer from the number of hidden message-passing layers. The literature has focused on the proposals of {over-smoothing} and…

Graph Neural Networks (GNNs) have shown remarkable performance in structured data modeling tasks such as node classification. However, mainstream approaches generally rely on a large number of trainable parameters and fixed aggregation…

Graph Neural Networks (GNNs) are powerful and flexible neural networks that use the naturally sparse connectivity information of the data. GNNs represent this connectivity as sparse matrices, which have lower arithmetic intensity and thus…

Graph-based and sequential methods are two popular recommendation paradigms, each excelling in its domain but lacking the ability to leverage signals from the other. To address this, we propose a novel method that integrates both approaches…

Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias…

The flexibility and effectiveness of message passing based graph neural networks (GNNs) induced considerable advances in deep learning on graph-structured data. In such approaches, GNNs recursively update node representations based on their…

Graph Neural Networks (GNNs) have been proposed as a tool for learning sparse matrix preconditioners, which are key components in accelerating linear solvers. We present theoretical and empirical evidence that message-passing GNNs are…

The choice of good distances and similarity measures between objects is important for many machine learning methods. Therefore, many metric learning algorithms have been developed in recent years, mainly for Euclidean data in order to…

Graph neural network (GNN) has shown convincing performance in learning powerful node representations that preserve both node attributes and graph structural information. However, many GNNs encounter problems in effectiveness and efficiency…

Graph neural networks (GNNs) have achieved champion in wide applications. Neural message passing is a typical key module for feature propagation by aggregating neighboring features. In this work, we propose a new message passing based on…

Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs…

Graph Neural Networks (GNNs) have gained popularity in various learning tasks, with successful applications in fields like molecular biology, transportation systems, and electrical grids. These fields naturally use graph data, benefiting…

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…

Dynamic graph neural networks (DGNNs) that operate on snapshot sequences typically fall into one of two categories. \emph{Temporal-first} approaches build per-node temporal embeddings and only afterwards perform spatial aggregation, whereas…

This paper investigates communication-efficient neural network transmission by exploiting structured symmetry constraints in convolutional kernels. Instead of transmitting all model parameters, we propose a degrees-of-freedom (DoF) based…

Solving partial differential equations (PDEs) serves as a cornerstone for modeling complex dynamical systems. Recent progresses have demonstrated grand benefits of data-driven neural-based models for predicting spatiotemporal dynamics…