Related papers: Symbiotic Message Passing Model for Transfer Learn…

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…

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…

Pretrained language models (LMs) showcase significant capabilities in processing molecular text, while concurrently, message passing neural networks (MPNNs) demonstrate resilience and versatility in the domain of molecular science. Despite…

Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules as attributed graphs and employ graph neural networks (GNN)…

Drug combination therapy is a well-established strategy for disease treatment with better effectiveness and less safety degradation. However, identifying novel drug combinations through wet-lab experiments is resource intensive due to the…

Message passing neural networks (MPNNs) operate on graphs by exchanging information between neigbouring nodes. MPNNs have been successfully applied to various node-, edge-, and graph-level tasks in areas like molecular science, computer…

Graph Neural Networks (GNNs) set the state-of-the-art in representation learning for graph-structured data. They are used in many domains, from online social networks to complex molecules. Most GNNs leverage the message-passing paradigm and…

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…

Graph Neural Networks (GNNs) have gained significant attention as a powerful modeling and inference method, especially for homophilic graph-structured data. To empower GNNs in heterophilic graphs, where adjacent nodes exhibit dissimilar…

We propose Scalable Message Passing Neural Networks (SMPNNs) and demonstrate that, by integrating standard convolutional message passing into a Pre-Layer Normalization Transformer-style block instead of attention, we can produce…

Graph-based recommendation has achieved great success in recent years. The classical graph recommendation model utilizes ID embedding to store essential collaborative information. However, this ID-based paradigm faces challenges in…

Graph Neural Networks (GNNs) have demonstrated strong performance in graph mining tasks due to their message-passing mechanism, which is aligned with the homophily assumption that adjacent nodes exhibit similar behaviors. However, in many…

Graph neural networks (GNNs) and message passing neural networks (MPNNs) have been proven to be expressive for subgraph structures in many applications. Some applications in heterogeneous graphs require explicit edge modeling, such as…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Graph neural networks (GNNs) are known to be vulnerable to oversmoothing due to their implicit homophily assumption. We mitigate this problem with a novel scheme that regulates the aggregation of messages, modulating the type and extent of…

Peridynamics is a non-local continuum mechanics theory that offers unique advantages for modeling problems involving discontinuities and complex deformations. Within the peridynamic framework, various formulations exist, among which the…

Label imbalance and homophily-heterophily mixture are the fundamental problems encountered when applying Graph Neural Networks (GNNs) to Graph Fraud Detection (GFD) tasks. Existing GNN-based GFD models are designed to augment graph…

Message passing plays a vital role in graph neural networks (GNNs) for effective feature learning. However, the over-reliance on input topology diminishes the efficacy of message passing and restricts the ability of GNNs. Despite efforts to…

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…

In this study, we introduce a domain-decomposition-based distributed training and inference approach for message-passing neural networks (MPNN). Our objective is to address the challenge of scaling edge-based graph neural networks as the…