Why don't Graph Transformers attend to the same token?

Abstract

In large language models (LLMs), attention concentrates heavily on the first token. This 'attention sink' is believed to protect deep models against over-mixing. Even though graph transformers face a related pressure, we find that a SoTA graph transformer, GRIT, rarely forms sinks on molecules, and that it sinks less when trained on larger graphs, the opposite of the trend in LLMs. In principle, a graph can prevent sinks: we prove and show empirically that its symmetry and locality limit the attention any node can receive. On molecules, however, with distinguishable atoms and global attention, neither limit prevents sinks; what stops them lies in the model. We find that the attention scoring function is the main cause. Replacing GRIT's gated logit with a dot product raises its sink rate from 0.09 to 0.68 on identical graphs. In Graph Transformers using dot-product attention, removing the sink gives about the same error as removing a random node, while GRIT's most-attended nodes matter to its predictions. Attention sinks are therefore a property of dot-product attention rather than of Transformers. In our experiments, they form when dot-product scoring has a distinguishable node to concentrate on.