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Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

化学物理 · 物理学 2023-12-22 Junwu Chen , Philippe Schwaller

Learning on high-order correlation has shown superiority in data representation learning, where hypergraph has been widely used in recent decades. The performance of hypergraph-based representation learning methods, such as hypergraph…

机器学习 · 计算机科学 2022-08-29 Zizhao Zhang , Yifan Feng , Shihui Ying , Yue Gao

The Weisfeiler-Leman algorithm ($1$-WL) is a well-studied heuristic for the graph isomorphism problem. Recently, the algorithm has played a prominent role in understanding the expressive power of message-passing graph neural networks…

机器学习 · 计算机科学 2024-05-29 Billy J. Franks , Christopher Morris , Ameya Velingker , Floris Geerts

Graph neural networks (GNNs) are vulnerable to adversarial attacks, especially for topology perturbations, and many methods that improve the robustness of GNNs have received considerable attention. Recently, we have witnessed the…

机器学习 · 计算机科学 2024-12-25 Zhongjian Zhang , Xiao Wang , Huichi Zhou , Yue Yu , Mengmei Zhang , Cheng Yang , Chuan Shi

The study of Graph Neural Networks has received considerable interest in the past few years. By extending deep learning to graph-structured data, GNNs can solve a diverse set of tasks in fields including social science, chemistry, and…

机器学习 · 计算机科学 2024-03-12 Ashwin Nalwade , Kelly Marshall , Axel Eladi , Umang Sharma

Graph convolutional neural networks (GCNs) generalize tradition convolutional neural networks (CNNs) from low-dimensional regular graphs (e.g., image) to high dimensional irregular graphs (e.g., text documents on word embeddings). Due to…

机器学习 · 计算机科学 2021-03-30 Mehrnaz Najafi , Philip S. Yu

Hypergraphs serve as an effective model for depicting complex connections in various real-world scenarios, from social to biological networks. The development of Hypergraph Neural Networks (HGNNs) has emerged as a valuable method to manage…

Line graph transformation has been widely studied in graph theory, where each node in a line graph corresponds to an edge in the original graph. This has inspired a series of graph neural networks (GNNs) applied to transformed line graphs,…

机器学习 · 计算机科学 2025-03-21 Fan Yang , Xingyue Huang

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making…

机器学习 · 计算机科学 2025-05-12 Tien Dang , Truong-Son Hy

The growing use of deep learning necessitates efficient network design and deployment, making neural predictors vital for estimating attributes such as accuracy and latency. Recently, Graph Neural Networks (GNNs) and transformers have shown…

机器学习 · 计算机科学 2025-07-02 Ruihan Xu , Haokui Zhang , Yaowei Wang , Wei Zeng , Shiliang Zhang

This paper explores the applications and challenges of graph neural networks (GNNs) in processing complex graph data brought about by the rapid development of the Internet. Given the heterogeneity and redundancy problems that graph data…

机器学习 · 计算机科学 2024-10-24 Jianjun Wei , Yue Liu , Xin Huang , Xin Zhang , Wenyi Liu , Xu Yan

Graph Neural Networks (GNNs) are widely used deep learning models that learn meaningful representations from graph-structured data. Due to the finite nature of the underlying recurrent structure, current GNN methods may struggle to capture…

机器学习 · 计算机科学 2021-06-02 Fangda Gu , Heng Chang , Wenwu Zhu , Somayeh Sojoudi , Laurent El Ghaoui

The pairwise interaction paradigm of graph machine learning has predominantly governed the modelling of relational systems. However, graphs alone cannot capture the multi-level interactions present in many complex systems and the expressive…

Hypergraphs provide an effective modeling approach for modeling high-order relationships in many real-world datasets. To capture such complex relationships, several hypergraph neural networks have been proposed for learning hypergraph…

机器学习 · 计算机科学 2024-04-08 Rongping Ye , Xiaobing Pei , Haoran Yang , Ruiqi Wang

Graph neural networks (GNNs) are among the most powerful tools in deep learning. They routinely solve complex problems on unstructured networks, such as node classification, graph classification, or link prediction, with high accuracy.…

机器学习 · 计算机科学 2023-08-21 Maciej Besta , Torsten Hoefler

Identifying similar network structures is key to capture graph isomorphisms and learn representations that exploit structural information encoded in graph data. This work shows that ego-networks can produce a structural encoding scheme for…

机器学习 · 计算机科学 2022-12-09 Nurudin Alvarez-Gonzalez , Andreas Kaltenbrunner , Vicenç Gómez

Graph Neural Networks (GNNs) have achieved remarkable success across diverse applications, yet they remain limited by oversmoothing and poor performance on heterophilic graphs. To address these challenges, we introduce a novel framework…

机器学习 · 计算机科学 2025-11-19 Cristina López Amado , Tassilo Schwarz , Yu Tian , Renaud Lambiotte

Graph neural networks (GNNs) have shown advantages in graph-based analysis tasks. However, most existing methods have the homogeneity assumption and show poor performance on heterophilic graphs, where the linked nodes have dissimilar…

机器学习 · 计算机科学 2024-04-16 Tianhao Peng , Wenjun Wu , Haitao Yuan , Zhifeng Bao , Zhao Pengrui , Xin Yu , Xuetao Lin , Yu Liang , Yanjun Pu

Message passing neural networks (MPNNs) have emerged as the most popular framework of graph neural networks (GNNs) in recent years. However, their expressive power is limited by the 1-dimensional Weisfeiler-Lehman (1-WL) test. Some works…

机器学习 · 计算机科学 2024-01-17 Jiarui Feng , Lecheng Kong , Hao Liu , Dacheng Tao , Fuhai Li , Muhan Zhang , Yixin Chen

Self-supervised learning has shown its promising capability in graph representation learning in recent work. Most existing pre-training strategies usually choose the popular Graph neural networks (GNNs), which can be seen as a special form…

机器学习 · 计算机科学 2023-06-16 Yilin Ding , Zhen Liu , Hao Hao