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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 have emerged as a useful tool to learn on the data by applying additional constraints based on the graph structure. These graphs are often created with assumed intrinsic relations between the entities. In recent years,…

Machine Learning · Statistics 2021-05-18 Sunil Kumar Maurya , Xin Liu , Tsuyoshi Murata

Most Graph Neural Networks (GNNs) cannot distinguish some graphs or indeed some pairs of nodes within a graph. This makes it impossible to solve certain classification tasks. However, adding additional node features to these models can…

Machine Learning · Computer Science 2022-09-20 Beni Egressy , Roger Wattenhofer

We consider the problem of modelling high-dimensional distributions and generating new examples of data with complex relational feature structure coherent with a graph skeleton. The model we propose tackles the problem of generating the…

Machine Learning · Computer Science 2022-12-02 Yoann Boget , Magda Gregorova , Alexandros Kalousis

In this contribution, we provide a comprehensive evaluation of graph neural networks applied to Boolean satisfiability problems, accompanied by an intuitive explanation of the mechanisms enabling the model to generalize to different…

Machine Learning · Computer Science 2025-04-03 David Mojžíšek , Jan Hůla , Ziwei Li , Ziyu Zhou , Mikoláš Janota

In recent years, Graph Convolutional Networks (GCNs) have achieved great success in learning from graph-structured data. With the growing tendency of graph nodes and edges, GCN training by single processor cannot meet the demand for time…

Machine Learning · Computer Science 2021-10-08 Taige Zhao , Xiangyu Song , Jianxin Li , Wei Luo , Imran Razzak

The widespread deployment of Graph Neural Networks (GNNs) sparks significant interest in their explainability, which plays a vital role in model auditing and ensuring trustworthy graph learning. The objective of GNN explainability is to…

Machine Learning · Computer Science 2023-10-31 Jialin Chen , Shirley Wu , Abhijit Gupta , Rex Ying

Graph Transformer (GT), as a special type of Graph Neural Networks (GNNs), utilizes multi-head attention to facilitate high-order message passing. However, this also imposes several limitations in node classification applications: 1) nodes…

Machine Learning · Computer Science 2024-10-16 Jiajun Zhou , Xuanze Chen , Chenxuan Xie , Yu Shanqing , Qi Xuan , Xiaoniu Yang

Aside from graph neural networks (GNNs) attracting significant attention as a powerful framework revolutionizing graph representation learning, there has been an increasing demand for explaining GNN models. Although various explanation…

Machine Learning · Computer Science 2024-03-21 Yong-Min Shin , Sun-Woo Kim , Won-Yong Shin

Graph neural networks (GNNs) are increasingly used in critical human applications for predicting node labels in attributed graphs. Their ability to aggregate features from nodes' neighbors for accurate classification also has the capacity…

Machine Learning · Computer Science 2023-08-21 Arpit Merchant , Carlos Castillo

Graph neural networks (GNNs) have been widely used in representation learning on graphs and achieved state-of-the-art performance in tasks such as node classification and link prediction. However, most existing GNNs are designed to learn…

Machine Learning · Computer Science 2020-02-06 Seongjun Yun , Minbyul Jeong , Raehyun Kim , Jaewoo Kang , Hyunwoo J. Kim

Graph Neural Networks (GNNs) have exploded onto the machine learning scene in recent years owing to their capability to model and learn from graph-structured data. Such an ability has strong implications in a wide variety of fields whose…

Machine Learning · Computer Science 2021-07-26 Sergi Abadal , Akshay Jain , Robert Guirado , Jorge López-Alonso , Eduard Alarcón

Rule learning is critical to improving knowledge graph (KG) reasoning due to their ability to provide logical and interpretable explanations. Recently, Graph Neural Networks (GNNs) with tail entity scoring achieve the state-of-the-art…

Machine Learning · Computer Science 2024-04-11 Haiquan Qiu , Yongqi Zhang , Yong Li , Quanming Yao

Graph Neural Networks (GNNs) are a popular technique for modelling graph-structured data and computing node-level representations via aggregation of information from the neighborhood of each node. However, this aggregation implies an…

Machine Learning · Computer Science 2022-08-30 Ameya Daigavane , Gagan Madan , Aditya Sinha , Abhradeep Guha Thakurta , Gaurav Aggarwal , Prateek Jain

Graph Neural Networks (GNNs) are susceptible to distribution shifts, creating vulnerability and security issues in critical domains. There is a pressing need to enhance the generalizability of GNNs on out-of-distribution (OOD) test data.…

Machine Learning · Computer Science 2024-10-29 Xiaoxue Han , Huzefa Rangwala , Yue Ning

Recently, the pretrain-finetuning paradigm has attracted tons of attention in graph learning community due to its power of alleviating the lack of labels problem in many real-world applications. Current studies use existing techniques, such…

Machine Learning · Computer Science 2022-05-11 Jiying Zhang , Xi Xiao , Long-Kai Huang , Yu Rong , Yatao Bian

Graph Neural Networks (GNNs) have gained growing interest in miscellaneous applications owing to their outstanding ability in extracting latent representation on graph structures. To render GNN-based service for IoT-driven smart…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-07-06 Liekang Zeng , Xu Chen , Peng Huang , Ke Luo , Xiaoxi Zhang , Zhi Zhou

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…

Machine Learning · Computer Science 2024-03-12 Ashwin Nalwade , Kelly Marshall , Axel Eladi , Umang Sharma

Learning on graphs has attracted significant attention in the learning community due to numerous real-world applications. In particular, graph neural networks (GNNs), which take numerical node features and graph structure as inputs, have…

Machine Learning · Computer Science 2022-03-14 Eli Chien , Wei-Cheng Chang , Cho-Jui Hsieh , Hsiang-Fu Yu , Jiong Zhang , Olgica Milenkovic , Inderjit S Dhillon

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

Machine Learning · Computer Science 2021-06-14 Seongjun Yun , Minbyul Jeong , Sungdong Yoo , Seunghun Lee , Sean S. Yi , Raehyun Kim , Jaewoo Kang , Hyunwoo J. Kim
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