Proceedings

AnchorGT: Efficient and Flexible Attention Architecture for Scalable Graph Transformers

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Proceedings of the Thirty-Third International Joint Conference on Artificial Intelligence. Main Track. Pages 5707-5715.

https://doi.org/10.24963/ijcai.2024/631

Abstract

Graph Transformers (GTs) have significantly advanced the field of graph representation learning by overcoming the limitations of message-passing graph neural networks (GNNs) and demonstrating promising performance and expressive power. However, the quadratic complexity of self-attention mechanism in GTs has limited their scalability, and previous approaches to address this issue often suffer from expressiveness degradation or lack of versatility. To address this issue, we propose AnchorGT, a novel attention architecture for GTs with global receptive field and almost linear complexity, which serves as a flexible building block to improve the scalability of a wide range of GT models. Inspired by anchor-based GNNs, we employ structurally important k-dominating node set as anchors and design an attention mechanism that focuses on the relationship between individual nodes and anchors, while retaining the global receptive field for all nodes. With its intuitive design, AnchorGT can easily replace the attention module in various GT models with different network architectures and structural encodings, resulting in reduced computational overhead without sacrificing performance. In addition, we theoretically prove that AnchorGT attention can be strictly more expressive than Weisfeiler-Lehman test, showing its superiority in representing graph structures. Our experiments on three state-of-the-art GT models demonstrate that their AnchorGT variants can achieve similar results while being faster and significantly more memory efficient.

  1. [Bresson and Laurent, 2017] Xavier Bresson and Thomas Laurent. Residual gated graph convnets. arXiv preprint arXiv:1711.07553, 2017.
  2. [Chen et al., 2012] Duanbing Chen, Linyuan Lü, Ming- Sheng Shang, Yi-Cheng Zhang, and Tao Zhou. Identifying influential nodes in complex networks. Physica a: Statis- tical mechanics and its applications, 391(4):1777-1787, 2012.
  3. [Chen et al., 2020a] Ming Chen, Zhewei Wei, Zengfeng Huang, Bolin Ding, and Yaliang Li. Simple and deep graph convolutional networks. In International conference on machine learning, pages 1725-1735. PMLR, 2020.
  4. [Chen et al., 2020b] Yu Chen, Lingfei Wu, and Mohammed Zaki. Iterative deep graph learning for graph neural net- works: Better and robust node embeddings. Advances in neural information processing systems, 33:19314-19326, 2020.
  5. [Chen et al., 2022] Dexiong Chen, Leslie O'Bray, and Karsten Borgwardt. Structure-aware transformer for graph representation learning. In International Conference on Machine Learning, pages 3469-3489. PMLR, 2022.
  6. [Dong et al., 2021] Lijun Dong, Hong Yao, Dan Li, Yi Wang, Shengwen Li, and Qingzhong Liang. Improving graph neural network via complex-network-based anchor structure. Knowledge-Based Systems, 233:107528, 2021.
  7. [Dwivedi and Bresson, 2020] Vijay Prakash Dwivedi and Xavier Bresson. A generalization of transformer networks to graphs. arXiv preprint arXiv:2012.09699, 2020.
  8. [Dwivedi et al., 2020] Vijay Prakash Dwivedi, Chaitanya K Joshi, Thomas Laurent, Yoshua Bengio, and Xavier Bres- son. Benchmarking graph neural networks. arXiv preprint arXiv:2003.00982, 2020.
  9. [Dwivedi et al., 2022] Vijay Prakash Dwivedi, Ladislav Rampášek, Mikhail Galkin, Ali Parviz, Guy Wolf, Anh Tuan Luu, and Dominique Beaini. Long range graph benchmark. arXiv preprint arXiv:2206.08164, 2022.
  10. [Hu et al., 2019] Weihua Hu, Bowen Liu, Joseph Gomes, Marinka Zitnik, Percy Liang, Vijay Pande, and Jure Leskovec. Strategies for pre-training graph neural net- works. arXiv preprint arXiv:1905.12265, 2019.
  11. [Hu et al., 2020] Weihua Hu, Matthias Fey, Marinka Zit- nik, Yuxiao Dong, Hongyu Ren, Bowen Liu, Michele Catasta, and Jure Leskovec. Open graph benchmark: Datasets for machine learning on graphs. arXiv preprint arXiv:2005.00687, 2020.
  12. [Hu et al., 2021] Weihua Hu, Matthias Fey, Hongyu Ren, Maho Nakata, Yuxiao Dong, and Jure Leskovec. Ogb-lsc: A large-scale challenge for machine learning on graphs. arXiv preprint arXiv:2103.09430, 2021.
  13. [Hussain et al., 2022] Md Shamim Hussain, Mohammed J Zaki, and Dharmashankar Subramanian. Global self- attention as a replacement for graph convolution. In Pro- ceedings of the 28th ACM SIGKDD Conference on Knowl- edge Discovery and Data Mining, pages 655-665, 2022.
  14. [Kipf and Welling, 2016] Thomas N Kipf and Max Welling. Semi-supervised classification with graph convolutional networks. arXiv preprint arXiv:1609.02907, 2016.
  15. [Klicpera et al., 2018] Johannes Klicpera, Aleksandar Bo- jchevski, and Stephan Günnemann. Predict then propa- gate: Graph neural networks meet personalized pagerank. arXiv preprint arXiv:1810.05997, 2018.
  16. [Kong et al., 2023] Kezhi Kong, Jiuhai Chen, John Kirchen- bauer, Renkun Ni, C. Bayan Bruss, and Tom Goldstein. GOAT: A global transformer on large-scale graphs. In An- dreas Krause, Emma Brunskill, Kyunghyun Cho, Barbara Engelhardt, Sivan Sabato, and Jonathan Scarlett, editors, Proceedings of the 40th International Conference on Ma- chine Learning, volume 202 of Proceedings of Machine Learning Research, pages 17375-17390. PMLR, 23-29 Jul 2023.
  17. [Kreuzer et al., 2021] Devin Kreuzer, Dominique Beaini, William L Hamilton, Vincent Létourneau, and Prudencio Tossou. Rethinking graph transformers with spectral at- tention. arXiv preprint arXiv:2106.03893, 2021.
  18. [Liu et al., 2020] Chao Liu, Xinchuan Li, Dongyang Zhao, Shaolong Guo, Xiaojun Kang, Lijun Dong, and Hong Yao. A-gnn: Anchors-aware graph neural networks for node embedding. In International Conference on Hetero- geneous Networking for Quality, Reliability, Security and Robustness, pages 141-153. Springer, 2020.
  19. [Müller et al., 2023] Luis Müller, Mikhail Galkin, Christo- pher Morris, and Ladislav Rampášek. Attending to graph transformers. arXiv preprint arXiv:2302.04181, 2023.
  20. [Nguyen et al., 2020] Minh Hai Nguyen, Minh Hoàng Hà, Diep N Nguyen, et al. Solving the k-dominating set prob- lem on very large-scale networks. Computational Social Networks, 7(1):1-15, 2020.
  21. [Park et al., 2022] Wonpyo Park, Woong-Gi Chang, Donggeon Lee, Juntae Kim, et al. Grpe: Relative po- sitional encoding for graph transformer. In ICLR2022 Machine Learning for Drug Discovery, 2022.
  22. [Rampášek et al., 2022] Ladislav Rampášek, Mikhail Galkin, Vijay Prakash Dwivedi, Anh Tuan Luu, Guy Wolf, and Dominique Beaini. Recipe for a general, powerful, scalable graph transformer. arXiv preprint arXiv:2205.12454, 2022.
  23. [Rong et al., 2020] Yu Rong, Yatao Bian, Tingyang Xu, Weiyang Xie, Ying Wei, Wenbing Huang, and Junzhou Huang. Self-supervised graph transformer on large-scale molecular data. arXiv preprint arXiv:2007.02835, 2020.
  24. [Vaswani et al., 2017] Ashish Vaswani, Noam Shazeer, Niki Parmar, Jakob Uszkoreit, Llion Jones, Aidan N Gomez, Łukasz Kaiser, and Illia Polosukhin. Attention is all you need. In Advances in neural information processing sys- tems, pages 5998-6008, 2017.
  25. [Veličković et al., 2017] Petar Veličković, Guillem Cucurull, Arantxa Casanova, Adriana Romero, Pietro Lio, and Yoshua Bengio. Graph attention networks. arXiv preprint arXiv:1710.10903, 2017.
  26. [Wasserman et al., 1994] Stanley Wasserman, Katherine Faust, et al. Social network analysis: Methods and applications. 1994.
  27. Wu et al., ] Qitian Wu, Wentao Zhao, Zenan Li, David Wipf, and Junchi Yan. Nodeformer: A scalable graph structure learning transformer for node classification. In Advances in Neural Information Processing Systems.
  28. [Wu et al., 2018] Zhenqin Wu, Bharath Ramsundar, Evan N Feinberg, Joseph Gomes, Caleb Geniesse, Aneesh S Pappu, Karl Leswing, and Vijay Pande. Moleculenet: a benchmark for molecular machine learning. Chemical sci- ence, 9(2):513-530, 2018.
  29. [Xu et al., 2018] Keyulu Xu, Weihua Hu, Jure Leskovec, and Stefanie Jegelka. How powerful are graph neural net- works? arXiv preprint arXiv:1810.00826, 2018.
  30. [Ying et al., 2021] Chengxuan Ying, Tianle Cai, Shengjie Luo, Shuxin Zheng, Guolin Ke, Di He, Yanming Shen, and Tie-Yan Liu. Do transformers really perform bad for graph representation? arXiv preprint arXiv:2106.05234, 2021.
  31. [You et al., 2019] Jiaxuan You, Rex Ying, and Jure Leskovec. Position-aware graph neural networks. In International conference on machine learning, pages 7134-7143. PMLR, 2019.
  32. [Zhang et al., 2022] Zaixi Zhang, Qi Liu, Qingyong Hu, and Chee-Kong Lee. Hierarchical graph transformer with adaptive node sampling. arXiv preprint arXiv:2210.03930, 2022.
  33. [Zhao et al., 2021] Jianan Zhao, Chaozhuo Li, Qianlong Wen, Yiqi Wang, Yuming Liu, Hao Sun, Xing Xie, and Yanfang Ye. Gophormer: Ego-graph transformer for node classification. arXiv preprint arXiv:2110.13094, 2021.

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