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Towards Mechanistic Interpretability of Graph Transformers via Attention Graphs

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arxiv 2502.12352 v2 pith:W5TDVVF5 submitted 2025-02-17 cs.LG cs.AI

Towards Mechanistic Interpretability of Graph Transformers via Attention Graphs

classification cs.LG cs.AI
keywords attentiongraphgraphstransformersinputgnnsheterophilousinformation
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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We introduce Attention Graphs, a new tool for mechanistic interpretability of Graph Neural Networks (GNNs) and Graph Transformers based on the mathematical equivalence between message passing in GNNs and the self-attention mechanism in Transformers. Attention Graphs aggregate attention matrices across Transformer layers and heads to describe how information flows among input nodes. Through experiments on homophilous and heterophilous node classification tasks, we analyze Attention Graphs from a network science perspective and find that: (1) When Graph Transformers are allowed to learn the optimal graph structure using all-to-all attention among input nodes, the Attention Graphs learned by the model do not tend to correlate with the input/original graph structure; and (2) For heterophilous graphs, different Graph Transformer variants can achieve similar performance while utilising distinct information flow patterns. Open source code: https://github.com/batu-el/understanding-inductive-biases-of-gnns

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