Two-Level Graph Neural Network

被引:8
作者
Ai, Xing [1 ]
Sun, Chengyu [1 ]
Zhang, Zhihong [1 ]
Hancock, Edwin R. [2 ]
机构
[1] Xiamen Univ, Sch Informat, Xiamen 361005, Fujian, Peoples R China
[2] Univ York, Dept Comp Sci, York YO10 5DD, N Yorkshire, England
基金
中国国家自然科学基金;
关键词
Heuristic algorithms; Graph neural networks; Training; Task analysis; Sun; Social networking (online); Message passing; Attention mechanism; graph neural networks (GNNs); graph representation; local permutation invariance (LPI); SCALE-FREE NETWORKS; ALGORITHM; ROBUSTNESS; SUBGRAPHS;
D O I
10.1109/TNNLS.2022.3144343
中图分类号
TP18 [人工智能理论];
学科分类号
081104 ; 0812 ; 0835 ; 1405 ;
摘要
Graph neural networks (GNNs) are recently proposed neural network structures for the processing of graph-structured data. Due to their employed neighbor aggregation strategy, existing GNNs focus on capturing node-level information and neglect high-level information. Existing GNNs, therefore, suffer from representational limitations caused by the local permutation invariance (LPI) problem. To overcome these limitations and enrich the features captured by GNNs, we propose a novel GNN framework, referred to as the two-level GNN (TL-GNN). This merges subgraph-level information with node-level information. Moreover, we provide a mathematical analysis of the LPI problem, which demonstrates that subgraph-level information is beneficial to overcoming the problems associated with LPI. A subgraph counting method based on the dynamic programming algorithm is also proposed, and this has the time complexity of O(n(3)), where n is the number of nodes of a graph. Experiments show that TL-GNN outperforms existing GNNs and achieves state-of-the-art performance.
引用
收藏
页码:4593 / 4606
页数:14
相关论文
共 39 条
[1]  
Alsentzer E., 2020, P ADV NEUR INF PROC, V33, P8017
[2]  
Bai J., 2020, ARXIV200207206
[3]   Shortest-path kernels on graphs [J].
Borgwardt, KM ;
Kriegel, HP .
Fifth IEEE International Conference on Data Mining, Proceedings, 2005, :74-81
[4]  
Cai C., 2018, ARXIV181103508
[5]  
Cucurull G., 2018, P INT C LEARN REPR, P4821
[6]   STRUCTURE ACTIVITY RELATIONSHIP OF MUTAGENIC AROMATIC AND HETEROAROMATIC NITRO-COMPOUNDS - CORRELATION WITH MOLECULAR-ORBITAL ENERGIES AND HYDROPHOBICITY [J].
DEBNATH, AK ;
DECOMPADRE, RLL ;
DEBNATH, G ;
SHUSTERMAN, AJ ;
HANSCH, C .
JOURNAL OF MEDICINAL CHEMISTRY, 1991, 34 (02) :786-797
[7]   On the complexity of fixed parameter clique and dominating set [J].
Eisenbrand, F ;
Grandoni, F .
THEORETICAL COMPUTER SCIENCE, 2004, 326 (1-3) :57-67
[8]  
Gallicchio C., 2020, POLYM THERAPEUTIC DE, P1, DOI DOI 10.1021/BK-2020-1350.CH001
[9]  
Garg VK, 2020, PR MACH LEARN RES, V119
[10]   Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules [J].
Gomez-Bombarelli, Rafael ;
Wei, Jennifer N. ;
Duvenaud, David ;
Hernandez-Lobato, Jose Miguel ;
Sanchez-Lengeling, Benjamin ;
Sheberla, Dennis ;
Aguilera-Iparraguirre, Jorge ;
Hirzel, Timothy D. ;
Adams, Ryan P. ;
Aspuru-Guzik, Alan .
ACS CENTRAL SCIENCE, 2018, 4 (02) :268-276