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With the increasing use of Graph Neural Networks (GNNs) in critical real-world applications, several post hoc explanation methods have been proposed to understand their predictions. However, there has been no work in generating explanations…

Graph Neural Network (GNN), with the main idea of encoding graph structure information of graphs by propagation and aggregation, has developed rapidly. It achieved excellent performance in representation learning of multiple types of graphs…

Theoretical studies on the representation power of GNNs have been centered around understanding the equivalence of GNNs, using WL-Tests for detecting graph isomorphism. In this paper, we argue that such equivalence ignores the accompanying…

This work provides the first theoretical study on the ability of graph Message Passing Neural Networks (gMPNNs) -- such as Graph Neural Networks (GNNs) -- to perform inductive out-of-distribution (OOD) link prediction tasks, where…

Message-passing graph neural networks (MPNNs) and structural features (SFs) are cornerstones for the link prediction task. However, as a common and intuitive mode of understanding, the potential of visual perception has been overlooked in…

The most popular design paradigm for Graph Neural Networks (GNNs) is 1-hop message passing -- aggregating information from 1-hop neighbors repeatedly. However, the expressive power of 1-hop message passing is bounded by the…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning on graph-structured data, but often struggle to balance local and global information. While graph Transformers aim to address this by enabling long-range interactions,…

Graph Neural Networks (GNNs) are limited in their expressive power, struggle with long-range interactions and lack a principled way to model higher-order structures. These problems can be attributed to the strong coupling between the…

Graph neural networks (GNNs) are effective machine learning models for many graph-related applications. Despite their empirical success, many research efforts focus on the theoretical limitations of GNNs, i.e., the GNNs expressive power.…

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…

It has been shown that a message passing neural networks (MPNNs), a popular family of neural networks for graph-structured data, are at most as expressive as the first-order Weisfeiler-Leman (1-WL) graph isomorphism test, which has…

We present many-body Message Passing Neural Network (MPNN) framework that models higher-order node interactions ($\ge 2$ nodes). We model higher-order terms as tree-shaped motifs, comprising a central node with its neighborhood, and apply…

Graph Neural Networks (GNNs) achieve an impressive performance on structured graphs by recursively updating the representation vector of each node based on its neighbors, during which parameterized transformation matrices should be learned…

Knowledge graphs (KGs) facilitate a wide variety of applications. Despite great efforts in creation and maintenance, even the largest KGs are far from complete. Hence, KG completion (KGC) has become one of the most crucial tasks for KG…

A hallmark of graph neural networks is their ability to distinguish the isomorphism class of their inputs. This study derives hardness results for the classification variant of graph isomorphism in the message-passing model (MPNN). MPNN…

There has been tremendous success in the field of graph neural networks (GNNs) as a result of the development of the message-passing (MP) layer, which updates the representation of a node by combining it with its neighbors to address…

Graph Neural Networks (GNNs) are effective tools for graph representation learning. Most GNNs rely on a recursive neighborhood aggregation scheme, named message passing, thereby their theoretical expressive power is limited to the…

The most prevalent class of neural networks operating on graphs are message passing neural networks (MPNNs), in which the representation of a node is updated iteratively by aggregating information in the 1-hop neighborhood. Since this…

Foundation models have achieved remarkable success across many domains, relying on pretraining over vast amounts of data. Graph-structured data often lacks the same scale as unstructured data, making the development of graph foundation…

Message Passing Neural Networks (MPNNs) are instances of Graph Neural Networks that leverage the graph to send messages over the edges. This inductive bias leads to a phenomenon known as over-squashing, where a node feature is insensitive…