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Graph neural network (GNN) is a promising approach to learning and predicting physical phenomena described in boundary value problems, such as partial differential equations (PDEs) with boundary conditions. However, existing models…

We propose a novel benchmarking methodology for graph neural networks (GNNs) based on the graph alignment problem, a combinatorial optimization task that generalizes graph isomorphism by aligning two unlabeled graphs to maximize overlapping…

Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…

The message-passing scheme is the core of graph representation learning. While most existing message-passing graph neural networks (MPNNs) are permutation-invariant in graph-level representation learning and permutation-equivariant in node-…

Graph, as an important data representation, is ubiquitous in many real world applications ranging from social network analysis to biology. How to correctly and effectively learn and extract information from graph is essential for a large…

PDE-based Group Convolutional Neural Networks (PDE-G-CNNs) use solvers of evolution PDEs as substitutes for the conventional components in G-CNNs. PDE-G-CNNs can offer several benefits simultaneously: fewer parameters, inherent…

Graph neural networks (GNNs) have significantly improved the representation power for graph-structured data. Despite of the recent success of GNNs, the graph convolution in most GNNs have two limitations. Since the graph convolution is…

Graph convolutional networks (GCNs) have emerged as powerful models for graph learning tasks, exhibiting promising performance in various domains. While their empirical success is evident, there is a growing need to understand their…

Graph neural networks based on iterative one-hop message passing have been shown to struggle in harnessing the information from distant nodes effectively. Conversely, graph transformers allow each node to attend to all other nodes directly,…

Data-efficient learning on graphs (GEL) is essential in real-world applications. Existing GEL methods focus on learning useful representations for nodes, edges, or entire graphs with ``small'' labeled data. But the problem of data-efficient…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Graph Neural Networks (GNNs) traditionally employ a message-passing mechanism that resembles diffusion over undirected graphs, which often leads to homogenization of node features and reduced discriminative power in tasks such as node…

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.…

Equivariant Graph Neural Networks (GNNs) have achieved remarkable success across diverse scientific applications. However, existing approaches face critical efficiency challenges when scaling to large geometric graphs and suffer significant…

Spectral features are widely incorporated within Graph Neural Networks (GNNs) to improve their expressive power, or their ability to distinguish among non-isomorphic graphs. One popular example is the usage of graph Laplacian eigenvectors…

In diagnosing neurological disorders from electroencephalography (EEG) data, foundation models such as Transformers have been employed to capture temporal dynamics. Additionally, Graph Neural Networks (GNNs) are critical for representing…

Temporal graph learning has applications in recommendation systems, traffic forecasting, and social network analysis. Although multiple architectures have been introduced, progress in positional encoding for temporal graphs remains limited.…

Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming…

Graph Neural Networks (GNNs) have established themselves as a key component in addressing diverse graph-based tasks. Despite their notable successes, GNNs remain susceptible to input perturbations in the form of adversarial attacks. This…

Deployed graph neural networks (GNNs) are frozen at deployment yet must fit clean data, generalize under distribution shifts, and remain stable to perturbations. We show that static inference induces a fundamental tradeoff: improving…