Directional allosteric communication in protein language model attention
Analysis code and pre-computed results asking whether ESM-2 — a protein language model trained on sequence alone — encodes directional allosteric communication in its attention heads, without structural or dynamics supervision. Applied to the human adenosine A2A receptor; identifies a signed pathway score between the extracellular ligand-binding triad and the intracellular G-protein interface.
Supports the preprint Topological attention asymmetry in ESM-2 attention implicitly encodes the allosteric hierarchy of the adenosine A2A receptor (bioRxiv, 2026).