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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)…

Machine Learning · Computer Science 2021-07-29 Jianwen Chen , Shuangjia Zheng , Ying Song , Jiahua Rao , Yuedong Yang

Graph neural networks (GNNs) have become pivotal tools for processing graph-structured data, leveraging the message passing scheme as their core mechanism. However, traditional GNNs often grapple with issues such as instability,…

Spectral Theory · Mathematics 2026-05-20 Yuanhong Jiang , Dongmian Zou , Xiaoqun Zhang , Yu Guang Wang

Homophily principle, \ie{} nodes with the same labels or similar attributes are more likely to be connected, has been commonly believed to be the main reason for the superiority of Graph Neural Networks (GNNs) over traditional Neural…

Graphical models use the intuitive and well-studied methods of graph theory to implicitly represent dependencies between variables in large systems. They can model the global behaviour of a complex system by specifying only local factors.…

Artificial Intelligence · Computer Science 2015-08-21 Siamak Ravanbakhsh

Fraud detection on graph data can be viewed as a demanding task that requires distinguishing between different types of nodes. Because graph neural networks (GNNs) are naturally suited for processing information encoded in graph form…

Machine Learning · Computer Science 2026-04-17 Wei He , Wensheng Gan , Philip S. Yu

The dominant paradigm for machine learning on graphs uses Message Passing Graph Neural Networks (MP-GNNs), in which node representations are updated by aggregating information in their local neighborhood. Recently, there have been…

Machine Learning · Computer Science 2023-03-02 Daniel Glickman , Eran Yahav

Graph Neural Networks (GNNs) have demonstrated impressive performance in learning representations from graph-structured data. However, their message-passing mechanism inherently relies on the assumption of label consistency among connected…

Machine Learning · Computer Science 2026-04-28 Taihua Xu , Genhao Tian , Jicong Fan , Xibei Yang , Qinghua Zhang , Yun Cui

Graph neural networks (GNNs) are widely used for learning node embeddings in graphs, typically adopting a message-passing scheme. This approach, however, leads to the neighbor explosion problem, with exponentially growing computational and…

Machine Learning · Computer Science 2025-07-08 Zichao Yue , Chenhui Deng , Zhiru Zhang

Subgraph pattern detection aims to uncover complex interaction structures in graphs. However, state-of-the-art graph neural network (GNN)-based solutions assume centralized access to the entire graph. When graphs are instead distributed…

Machine Learning · Computer Science 2026-05-08 Selin Ceydeli , Rui Wang , Kubilay Atasu

Graph Neural Networks (GNNs) have proven to be powerful in many graph-based applications. However, they fail to generalize well under heterophilic setups, where neighbor nodes have different labels. To address this challenge, we employ a…

Machine Learning · Computer Science 2023-04-13 Yoonhyuk Choi , Jiho Choi , Taewook Ko , Chong-Kwon Kim

Despite remarkable success in diverse web-based applications, Graph Neural Networks(GNNs) inherit and further exacerbate historical discrimination and social stereotypes, which critically hinder their deployments in high-stake domains such…

Machine Learning · Computer Science 2025-01-28 Ying Song , Balaji Palanisamy

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…

Machine Learning · Computer Science 2021-12-17 Xin Liu , Yangqiu Song

Graph neural networks (GNNs) are commonly divided into message-passing neural networks (MPNNs) and spectral graph neural networks, reflecting two largely separate research traditions in machine learning and signal processing. This paper…

Graph Neural Networks (GNNs) often struggle with heterophilic data, where connected nodes may have dissimilar labels, as they typically assume homophily and rely on local message passing. To address this, we propose creating alternative…

Machine Learning · Computer Science 2025-06-11 Victor M. Tenorio , Madeline Navarro , Samuel Rey , Santiago Segarra , Antonio G. Marques

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…

Machine Learning · Computer Science 2024-07-04 Yushan Zhu , Wen Zhang , Yajing Xu , Zhen Yao , Mingyang Chen , Huajun Chen

Graph Neural Networks (GNNs) have demonstrated remarkable success in node classification tasks over relational data, yet their effectiveness often depends on the availability of complete node features. In many real-world scenarios, however,…

Machine Learning · Computer Science 2025-11-12 Etzion Harari , Moshe Unger

Neural message passing is a basic feature extraction unit for graph-structured data considering neighboring node features in network propagation from one layer to the next. We model such process by an interacting particle system with…

Machine Learning · Computer Science 2025-07-24 Yuelin Wang , Kai Yi , Xinliang Liu , Yu Guang Wang , Shi Jin

In this work, we discover that causal inference provides a promising approach to capture heterophilic message-passing in Graph Neural Network (GNN). By leveraging cause-effect analysis, we can discern heterophilic edges based on asymmetric…

Machine Learning · Computer Science 2024-11-28 Botao Wang , Jia Li , Heng Chang , Keli Zhang , Fugee Tsung

Message passing-based graph neural networks (GNNs) have achieved great success in many real-world applications. For a sampled mini-batch of target nodes, the message passing process is divided into two parts: message passing between nodes…

Machine Learning · Computer Science 2025-02-28 Zhihao Shi , Jie Wang , Zhiwei Zhuang , Xize Liang , Bin Li , Feng Wu

This paper studies asynchronous message passing (AMP), a new paradigm for applying neural network based learning to graphs. Existing graph neural networks use the synchronous distributed computing model and aggregate their neighbors in each…

Machine Learning · Computer Science 2022-05-25 Lukas Faber , Roger Wattenhofer