Let the Heads Talk: Beyond Diagonal Graph Attention

Abstract:Sheaf Neural Networks generalize scalar-weighted message passing by replacing scalar edge weights with linear transport maps between local feature spaces. Yet the role of this matrix-valued transport is entangled with the broader sheaf-diffusion construction. We isolate the transport primitive through quiver representations and establish a direct connection with multi-head attention. Treating attention heads as coordinates of a local transport space reveals that standard multi-head attention implements diagonal edge maps: along each directed interaction, a source head can contribute only to the corresponding receiver head. Allowing off-diagonal entries instead enables edge-conditioned communication across heads before neighborhood aggregation. We show that this operation cannot, in general, be absorbed into a single shared linear map applied after aggregation. Building on this characterization, we introduce Topological Attention (Top-A), a multi-head attention that learns edge-dependent off-diagonal routes while preserving the original same-head paths and exactly recovering vanilla attention when the additional routing vanishes. We evaluate Top-A on relational reasoning, heterogeneous graph learning, and algorithmic reasoning, including out-of-distribution generalization, with heterophilic node classification as a contrast setting. The results show that cross-head transport is most useful when the task benefits from interaction-dependent transformations, while heterophily alone provides no systematic advantage. These findings identify edge-conditioned cross-head communication as a distinct computational primitive of matrix-valued transport.

Machine Learning (cs.LG)

arXiv:2610.01494 [cs.LG]

(or arXiv:2610.01494v1 [cs.LG] for this version)

https://doi.org/10.48550/arXiv.2610.01494 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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