Technical Report: The Graph Spectral Token -- Enhancing Graph Transformers with Spectral Information
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Abstract (arXiv)
Graph Transformers have emerged as a powerful alternative to Message-Passing Graph Neural Networks (MP-GNNs) to address limitations such as over-squashing of information exchange. However, incorporating graph inductive bias into transformer architectures remains a significant challenge. In this report, we propose the Graph Spectral Token, a novel approach to directly encode graph spectral information, which captures the global structure of the graph, into the transformer architecture. By parameterizing the auxiliary [CLS] token and leaving other tokens representing graph nodes, our method seamlessly integrates spectral information into the learning process. We benchmark the effectiveness of our approach by enhancing two existing graph transformers, GraphTrans and SubFormer. The improved GraphTrans, dubbed GraphTrans-Spec, achieves over 10% improvements on large graph benchmark datasets while maintaining efficiency comparable to MP-GNNs. SubFormer-Spec demonstrates strong performance across various datasets.
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References · 18
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- 2020A Generalization of Transformer Networks to Graphscited by 653
- 2018Junction Tree Variational Autoencoder for Molecular Graph Generationcited by 647
- 2021Rethinking Graph Transformers with Spectral Attentioncited by 468
- 2021Do Transformers Really Perform Bad for Graph Representation?cited by 318
- 2022Long Range Graph Benchmarkcited by 258
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- 2022Representing Long-Range Context for Graph Neural Networks with Global Attentioncited by 193
- 2022Pure Transformers are Powerful Graph Learnerscited by 188
- 2022Sign and Basis Invariant Networks for Spectral Graph Representation Learningcited by 176
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- 2023Specformer: Spectral Graph Neural Networks Meet Transformerscited by 102
- 2022A Generalization of ViT/MLP-Mixer to Graphscited by 93
- 2020Hierarchical Inter-Message Passing for Learning on Molecular Graphscited by 59
- 2021A New Perspective on the Effects of Spectrum in Graph Neural Networkscited by 24
- 2023Towards Better Graph Representation Learning with Parameterized Decomposition & Filteringcited by 4
- 2023Transformers are efficient hierarchical chemical graph learnerscited by 4
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