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Predicting the properties of a molecule from its structure is a challenging task. Recently, deep learning methods have improved the state of the art for this task because of their ability to learn useful features from the given data. By…

Machine Learning · Computer Science 2020-08-28 Shengli Jiang , Prasanna Balaprakash

Graph neural networks (GNN) has been successfully applied to operate on the graph-structured data. Given a specific scenario, rich human expertise and tremendous laborious trials are usually required to identify a suitable GNN architecture.…

Machine Learning · Computer Science 2019-09-11 Kaixiong Zhou , Qingquan Song , Xiao Huang , Xia Hu

Recent years have witnessed the popularity of Graph Neural Networks (GNN) in various scenarios. To obtain optimal data-specific GNN architectures, researchers turn to neural architecture search (NAS) methods, which have made impressive…

Machine Learning · Computer Science 2020-09-08 Huan Zhao , Lanning Wei , Quanming Yao

Neural architecture search (NAS) automatically finds the best task-specific neural network topology, outperforming many manual architecture designs. However, it can be prohibitively expensive as the search requires training thousands of…

Machine Learning · Computer Science 2020-12-21 Chris Zhang , Mengye Ren , Raquel Urtasun

Graph classification is an important problem with applications across many domains, like chemistry and bioinformatics, for which graph neural networks (GNNs) have been state-of-the-art (SOTA) methods. GNNs are designed to learn node-level…

Machine Learning · Computer Science 2021-08-25 Lanning Wei , Huan Zhao , Quanming Yao , Zhiqiang He

We present the first differentiable Network Architecture Search (NAS) for Graph Neural Networks (GNNs). GNNs show promising performance on a wide range of tasks, but require a large amount of architecture engineering. First, graphs are…

Machine Learning · Computer Science 2020-03-24 Yiren Zhao , Duo Wang , Xitong Gao , Robert Mullins , Pietro Lio , Mateja Jamnik

Performing analytical tasks over graph data has become increasingly interesting due to the ubiquity and large availability of relational information. However, unlike images or sentences, there is no notion of sequence in networks. Nodes…

Neural and Evolutionary Computing · Computer Science 2020-10-28 Matheus Nunes , Gisele L. Pappa

Neural Architecture Search (NAS) has emerged as a key tool in identifying optimal configurations of deep neural networks tailored to specific tasks. However, training and assessing numerous architectures introduces considerable…

Machine Learning · Computer Science 2024-04-25 Haoming Zhang , Ran Cheng

Effective and efficient graph representation learning is essential for enabling critical downstream tasks, such as node classification, link prediction, and subgraph search. However, existing graph neural network (GNN) architectures often…

Machine Learning · Computer Science 2025-09-24 Sixuan Wang , Jiao Yin , Jinli Cao , MingJian Tang , Hua Wang , Yanchun Zhang

Graph neural architecture search has received a lot of attention as Graph Neural Networks (GNNs) has been successfully applied on the non-Euclidean data recently. However, exploring all possible GNNs architectures in the huge search space…

Machine Learning · Computer Science 2021-12-08 Jiamin Chen , Jianliang Gao , Yibo Chen , Oloulade Babatounde Moctard , Tengfei Lyu , Zhao Li

Neural architectures can be naturally viewed as computational graphs. Motivated by this perspective, we, in this paper, study neural architecture search (NAS) through the lens of learning random graph models. In contrast to existing NAS…

Machine Learning · Computer Science 2022-11-29 Muchen Li , Jeffrey Yunfan Liu , Leonid Sigal , Renjie Liao

Graph neural networks (GNNs) emerged recently as a standard toolkit for learning from data on graphs. Current GNN designing works depend on immense human expertise to explore different message-passing mechanisms, and require manual…

Machine Learning · Computer Science 2021-06-25 Shaofei Cai , Liang Li , Jincan Deng , Beichen Zhang , Zheng-Jun Zha , Li Su , Qingming Huang

Graph Neural Networks (GNNs) have achieved notable success in the analysis of non-Euclidean data across a wide range of domains. However, their applicability is constrained by the dependence on the observed graph structure. To solve this…

Machine Learning · Computer Science 2024-09-19 Ziyan Wang , Yaxuan He , Bin Liu

Recent years have witnessed the popularity and success of graph neural networks (GNN) in various scenarios. To obtain data-specific GNN architectures, researchers turn to neural architecture search (NAS), which has made impressive success…

Machine Learning · Computer Science 2021-04-21 Huan Zhao , Quanming Yao , Weiwei Tu

Neural Architecture Search (NAS) methods have shown to output networks that largely outperform human-designed networks. However, conventional NAS methods have mostly tackled the single dataset scenario, incuring in a large computational…

Computer Vision and Pattern Recognition · Computer Science 2024-05-14 Sofia Casarin , Oswald Lanz , Sergio Escalera

Graph neural networks (GNNs) have been successfully applied to learning representation on graphs in many relational tasks. Recently, researchers study neural architecture search (NAS) to reduce the dependence of human expertise and explore…

Machine Learning · Computer Science 2021-09-06 Shaofei Cai , Liang Li , Xinzhe Han , Zheng-jun Zha , Qingming Huang

This paper addresses the challenging problem of retrieval and matching of graph structured objects, and makes two key contributions. First, we demonstrate how Graph Neural Networks (GNN), which have emerged as an effective model for various…

Machine Learning · Computer Science 2019-05-14 Yujia Li , Chenjie Gu , Thomas Dullien , Oriol Vinyals , Pushmeet Kohli

In recent years, Graph Neural Networks (GNNs) have shown superior performance on diverse real-world applications. To improve the model capacity, besides designing aggregation operations, GNN topology design is also very important. In…

Machine Learning · Computer Science 2022-02-02 Lanning Wei , Huan Zhao , Zhiqiang He

Deep Graph Neural Networks (GNNs) show promising performance on a range of graph tasks, yet at present are costly to run and lack many of the optimisations applied to DNNs. We show, for the first time, how to systematically quantise GNNs…

Machine Learning · Computer Science 2020-09-22 Yiren Zhao , Duo Wang , Daniel Bates , Robert Mullins , Mateja Jamnik , Pietro Lio

Graph Neural Networks (GNNs) have been shown to be effective models for different predictive tasks on graph-structured data. Recent work on their expressive power has focused on isomorphism tasks and countable feature spaces. We extend this…

Machine Learning · Computer Science 2021-03-09 Gabriele Corso , Luca Cavalleri , Dominique Beaini , Pietro Liò , Petar Veličković
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