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Graph neural networks (GNNs) are emerging in chemical engineering for the end-to-end learning of physicochemical properties based on molecular graphs. A key element of GNNs is the pooling function which combines atom feature vectors into…

Machine Learning · Computer Science 2024-01-17 Artur M. Schweidtmann , Jan G. Rittig , Jana M. Weber , Martin Grohe , Manuel Dahmen , Kai Leonhard , Alexander Mitsos

Graph Neural Networks (GNNs) have demonstrated remarkable success in various domains such as social networks, molecular chemistry, and more. A crucial component of GNNs is the pooling procedure, in which the node features calculated by the…

Machine Learning · Computer Science 2026-05-19 Yaniv Galron , Hadar Sinai , Haggai Maron , Moshe Eliasof

Link prediction is a key problem for network-structured data. Link prediction heuristics use some score functions, such as common neighbors and Katz index, to measure the likelihood of links. They have obtained wide practical uses due to…

Machine Learning · Computer Science 2018-11-21 Muhan Zhang , Yixin Chen

Graph embedding methods aim at finding useful graph representations by mapping nodes to a low-dimensional vector space. It is a task with important downstream applications, such as link prediction, graph reconstruction, data visualization,…

Machine Learning · Computer Science 2022-09-13 Said Kerrache , Hafida Benhidour

In real-world networks, predicting the weight (strength) of links is as crucial as predicting the existence of the links themselves. Previous studies have primarily used shallow graph features for link weight prediction, limiting the…

Social and Information Networks · Computer Science 2024-10-29 Jinbi Liang , Cunlai Pu , Xiangbo Shu , Yongxiang Xia , Chengyi Xia

Link prediction is a crucial problem in graph-structured data. Due to the recent success of graph neural networks (GNNs), a variety of GNN-based models were proposed to tackle the link prediction task. Specifically, GNNs leverage the…

Machine Learning · Computer Science 2022-12-06 Kaiwen Dong , Yijun Tian , Zhichun Guo , Yang Yang , Nitesh V. Chawla

Interaction group detection has been previously addressed with bottom-up approaches which relied on the position and orientation information of individuals. These approaches were primarily based on pairwise affinity matrices and were…

Computer Vision and Pattern Recognition · Computer Science 2021-11-09 Viktor Schmuck , Oya Celiktutan

Message-passing graph neural networks (GNNs) excel at capturing local relationships but struggle with long-range dependencies in graphs. In contrast, graph transformers (GTs) enable global information exchange but often oversimplify the…

Machine Learning · Computer Science 2024-10-08 Dexiong Chen , Till Hendrik Schulz , Karsten Borgwardt

We investigate the explainability of graph neural networks (GNNs) as a step toward elucidating their working mechanisms. While most current methods focus on explaining graph nodes, edges, or features, we argue that, as the inherent…

Machine Learning · Computer Science 2024-01-02 Shurui Gui , Hao Yuan , Jie Wang , Qicheng Lao , Kang Li , Shuiwang Ji

Graph neural networks (GNNs) have gained prominence in recommendation systems in recent years. By representing the user-item matrix as a bipartite and undirected graph, GNNs have demonstrated their potential to capture short- and…

Information Retrieval · Computer Science 2023-11-29 Daniele Malitesta , Claudio Pomo , Tommaso Di Noia

Transparency and accountability have become major concerns for black-box machine learning (ML) models. Proper explanations for the model behavior increase model transparency and help researchers develop more accountable models. Graph neural…

Machine Learning · Computer Science 2023-05-09 Shichang Zhang , Jiani Zhang , Xiang Song , Soji Adeshina , Da Zheng , Christos Faloutsos , Yizhou Sun

Subgraph-based graph representation learning (SGRL) has recently emerged as a powerful tool in many prediction tasks on graphs due to its advantages in model expressiveness and generalization ability. Most previous SGRL models face…

Machine Learning · Computer Science 2023-12-29 Haoteng Yin , Muhan Zhang , Jianguo Wang , Pan Li

Graph convolutional neural networks (GCNNs) are a powerful extension of deep learning techniques to graph-structured data problems. We empirically evaluate several pooling methods for GCNNs, and combinations of those graph pooling methods…

Signal Processing · Electrical Eng. & Systems 2020-04-08 Mark Cheung , John Shi , Lavender Yao Jiang , Oren Wright , José M. F. Moura

Graph pooling is an essential ingredient of Graph Neural Networks (GNNs) in graph classification and regression tasks. For these tasks, different pooling strategies have been proposed to generate a graph-level representation by downsampling…

Machine Learning · Computer Science 2021-04-28 Kashob Kumar Roy , Amit Roy , A K M Mahbubur Rahman , M Ashraful Amin , Amin Ahsan Ali

Graphs are often used to organize data because of their simple topological structure, and therefore play a key role in machine learning. And it turns out that the low-dimensional embedded representation obtained by graph representation…

Machine Learning · Computer Science 2021-01-05 Xing Li , Wei Wei , Xiangnan Feng , Zhiming Zheng

Link prediction is one of the fundamental problems in graph theory, critical for understanding and forecasting the evolution of complex systems like social and biological networks. While classical heuristics capture certain aspects of graph…

Quantum Physics · Physics 2025-10-02 Priyank Dubey

Graph-Convolution-based methods have been successfully applied to representation learning on homophily graphs where nodes with the same label or similar attributes tend to connect with one another. Due to the homophily assumption of Graph…

Machine Learning · Computer Science 2022-06-29 Di Jin , Rui Wang , Meng Ge , Dongxiao He , Xiang Li , Wei Lin , Weixiong Zhang

Graph neural networks (GNNs) have shown great potential in learning on graphs, but they are known to perform sub-optimally on link prediction tasks. Existing GNNs are primarily designed to learn node-wise representations and usually fail to…

Machine Learning · Computer Science 2025-06-17 Tianyi Zhang , Haoteng Yin , Rongzhe Wei , Pan Li , Anshumali Shrivastava

Bipartite networks serve as highly suitable models to represent systems involving interactions between two distinct types of entities, such as online dating platforms, job search services, or ecommerce websites. These models can be…

Social and Information Networks · Computer Science 2025-02-11 Şükrü Demir İnan Özer , Günce Keziban Orman , Vincent Labatut

Textual-edge Graphs (TEGs), characterized by rich text annotations on edges, are increasingly significant in network science due to their ability to capture rich contextual information among entities. Existing works have proposed various…

Social and Information Networks · Computer Science 2024-11-19 Chen Ling , Zhuofeng Li , Yuntong Hu , Zheng Zhang , Zhongyuan Liu , Shuang Zheng , Jian Pei , Liang Zhao
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