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Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…

Most graph neural networks (GNNs) use the message passing paradigm, in which node features are propagated on the input graph. Recent works pointed to the distortion of information flowing from distant nodes as a factor limiting the…

We study the generalization capabilities of Message Passing Neural Networks (MPNNs), a prevalent class of Graph Neural Networks (GNN). We derive generalization bounds specifically for MPNNs with normalized sum aggregation and mean…

Graph Convolutional Network (GCN) has achieved great success and has been applied in various fields including recommender systems. However, GCN still suffers from many issues such as training difficulties, over-smoothing, vulnerable to…

Graph Neural Network (GNN) training and inference involve significant challenges of scalability with respect to both model sizes and number of layers, resulting in degradation of efficiency and accuracy for large and deep GNNs. We present…

Information over-squashing is a phenomenon of inefficient information propagation between distant nodes on networks. It is an important problem that is known to significantly impact the training of graph neural networks (GNNs), as the…

ChebNet, one of the earliest spectral GNNs, has largely been overshadowed by Message Passing Neural Networks (MPNNs), which gained popularity for their simplicity and effectiveness in capturing local graph structure. Despite their success,…

Graph neural networks (GNNs) are a powerful framework for learning representations from graph-structured data, but their direct implementation on near-term quantum hardware remains challenging due to circuit depth, multi-qubit interactions,…

Graph Neural Networks (GNNs) have become a popular approach for various applications, ranging from social network analysis to modeling chemical properties of molecules. While GNNs often show remarkable performance on public datasets, they…

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.…

Subgraph similarity search over large-scale graphs is a fundamental task that retrieves subgraphs similar to a given query graph from a data graph, and it plays a crucial role in real applications such as protein discovery, social network…

The message-passing paradigm of Graph Neural Networks often struggles with exchanging information across distant nodes typically due to structural bottlenecks in certain graph regions, a limitation known as \textit{over-squashing}. To…

Graph neural networks compute node representations by performing multiple message-passing steps that consist in local aggregations of node features. Having deep models that can leverage longer-range interactions between nodes is hindered by…

Graph Neural Networks (GNNs) have emerged as one of the leading approaches for machine learning on graph-structured data. Despite their great success, critical computational challenges such as over-smoothing, over-squashing, and limited…

Graph Convolutional Networks (GCNs) are powerful for processing graph-structured data and have achieved state-of-the-art performance in several tasks such as node classification, link prediction, and graph classification. However, it is…

We analyze graph smoothing with \emph{mean aggregation}, where each node successively receives the average of the features of its neighbors. Indeed, it has quickly been observed that Graph Neural Networks (GNNs), which generally follow some…

Recently, message-passing Neural networks (MPNN) provide a promising tool for dealing with molecular graphs and have achieved remarkable success in facilitating the discovery and materials design with desired properties. However, the…

Including covariant information, such as position, force, velocity or spin is important in many tasks in computational physics and chemistry. We introduce Steerable E(3) Equivariant Graph Neural Networks (SEGNNs) that generalise equivariant…

Graph neural networks (GNNs) have achieved tremendous success on multiple graph-based learning tasks by fusing network structure and node features. Modern GNN models are built upon iterative aggregation of neighbor's/proximity features by…

Since the Message Passing (Graph) Neural Networks (MPNNs) have a linear complexity with respect to the number of nodes when applied to sparse graphs, they have been widely implemented and still raise a lot of interest even though their…