相关论文: Expressivity and Generalization: Fragment-Biases f…

The expressive power of graph neural network formalisms is commonly measured by their ability to distinguish graphs. For many formalisms, the k-dimensional Weisfeiler-Leman (k-WL) graph isomorphism test is used as a yardstick. In this paper…

Graph neural networks (GNNs) have recently been adapted to temporal settings, often employing temporal versions of the message-passing mechanism known from GNNs. We divide temporal message passing mechanisms from literature into two main…

Graph Neural Networks (GNNs) have become the standard method for learning from networks across fields ranging from biology to social systems, yet a principled understanding of what enables them to extract meaningful representations, or why…

In this paper, we study the generalization capabilities of geometric graph neural networks (GNNs). We consider GNNs over a geometric graph constructed from a finite set of randomly sampled points over an embedded manifold with topological…

Code Language Models (codeLMs) and Graph Neural Networks (GNNs) are widely used in code vulnerability detection. However, GNNs often rely on aggregating information from adjacent nodes, limiting structural information propagation across…

Current graph representation learning techniques use Graph Neural Networks (GNNs) to extract features from dataset embeddings. In this work, we examine the quality of these embeddings and assess how changing them can affect the accuracy of…

Graph Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid…

As one of the most popular machine learning models today, graph neural networks (GNNs) have attracted intense interest recently, and so does their explainability. Users are increasingly interested in a better understanding of GNN models and…

Incorporating spectral information to enhance Graph Neural Networks (GNNs) has shown promising results but raises a fundamental challenge due to the inherent ambiguity of eigenvectors. Various architectures have been proposed to address…

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…

Convolutional neural networks (CNNs) provide flexible function approximations for a wide variety of applications when the input variables are in the form of images or spatial data. Although CNNs often outperform traditional statistical…

Graph neural networks (GNNs) have achieved tremendous success in graph mining. However, the inability of GNNs to model substructures in graphs remains a significant drawback. Specifically, message-passing GNNs (MPGNNs), as the prevailing…

Graph Neural Networks (GNNs) have become essential in high-stakes domains such as drug discovery, yet their black-box nature remains a significant barrier to trustworthiness. While self-explainable GNNs attempt to bridge this gap, they…

Subgraph-enhanced graph neural networks (SGNN) can increase the expressive power of the standard message-passing framework. This model family represents each graph as a collection of subgraphs, generally extracted by random sampling or with…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

Molecular Graph Neural Networks (GNNs) are increasingly common in drug discovery, particularly for Quantitative Structure-Activity Relationship (QSAR) studies; yet, their superiority compared to classical molecular featurisation approaches…

Graph neural network architectures aligned with the $k$-dimensional Weisfeiler--Leman ($k$-WL) hierarchy offer theoretically well-understood expressive power. However, these architectures often fail to deliver state-of-the-art predictive…

Graph Neural Networks (GNNs) have become the de-facto standard tool for modeling relational data. However, while many real-world graphs are directed, the majority of today's GNN models discard this information altogether by simply making…

We propose a framework that automatically transforms non-scalable GNNs into precomputation-based GNNs which are efficient and scalable for large-scale graphs. The advantages of our framework are two-fold; 1) it transforms various…

Graph Neural Networks (GNNs) are deep learning models that take graph data as inputs, and they are applied to various tasks such as traffic prediction and molecular property prediction. However, owing to the complexity of the GNNs, it has…