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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…

Accurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on molecular…

Employing graph neural networks (GNNs) for graph clustering has shown promising results in deep graph clustering. However, existing methods disregard the reciprocal relationship between representation learning and structure augmentation:…

Graph neural networks have been extensively studied for learning with inter-connected data. Despite this, recent evidence has revealed GNNs' deficiencies related to over-squashing, heterophily, handling long-range dependencies, edge…

The algorithms based on message passing neural networks (MPNNs) on graphs have recently achieved great success for various graph applications. However, studies find that these methods always propagate the information to very limited…

Graph neural networks (GNNs) have emerged as a powerful tool for graph classification and representation learning. However, GNNs tend to suffer from over-smoothing problems and are vulnerable to graph perturbations. To address these…

Graph neural networks (GNNs) have received much attention recently because of their excellent performance on graph-based tasks. However, existing research on GNNs focuses on designing more effective models without considering much about the…

Graph neural networks (GNNs) have been applied into a variety of graph tasks. Most existing work of GNNs is based on the assumption that the given graph data is optimal, while it is inevitable that there exists missing or incomplete edges…

Since their introduction, graph attention networks achieved outstanding results in graph representation learning tasks. However, these networks consider only pairwise relationships among nodes and then they are not able to fully exploit…

Message passing neural networks have become a method of choice for learning on graphs, in particular the prediction of chemical properties and the acceleration of molecular dynamics studies. While they readily scale to large training data…

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…

Message passing graph neural networks (GNNs) are known to have their expressiveness upper-bounded by 1-dimensional Weisfeiler-Leman (1-WL) algorithm. To achieve more powerful GNNs, existing attempts either require ad hoc features, or…

In recommender systems, user-item interactions can be modeled as a bipartite graph, where user and item nodes are connected by undirected edges. This graph-based view has motivated the rapid adoption of graph neural networks (GNNs), which…

Recent research has revealed that Graph Neural Networks (GNNs) are susceptible to adversarial attacks targeting the graph structure. A malicious attacker can manipulate a limited number of edges, given the training labels, to impair the…

Subgraph representation learning based on Graph Neural Network (GNN) has exhibited broad applications in scientific advancements, such as predictions of molecular structure-property relationships and collective cellular function. In…

Graph Neural Networks (GNNs) are a powerful representational tool for solving problems on graph-structured inputs. In almost all cases so far, however, they have been applied to directly recovering a final solution from raw inputs, without…

By conceiving physical systems as 3D many-body point clouds, geometric graph neural networks (GNNs), such as SE(3)/E(3) equivalent GNNs, have showcased promising performance. In particular, their effective message-passing mechanics make…

Graph Neural Networks (GNNs) have shown promising results in various tasks, among which link prediction is an important one. GNN models usually follow a node-centric message passing procedure that aggregates the neighborhood information to…

Graph Convolutional Networks (GCNs) achieve an impressive performance due to the remarkable representation ability in learning the graph information. However, GCNs, when implemented on a deep network, require expensive computation power,…

Graph Convolutional Neural Networks (GCNNs) are the most recent exciting advancement in deep learning field and their applications are quickly spreading in multi-cross-domains including bioinformatics, chemoinformatics, social networks,…