AI RESEARCH
h-MINT: Modeling Pocket-Ligand Binding with Hierarchical Molecular Interaction Network
arXiv CS.LG
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ArXi:2604.23134v1 Announce Type: new Accurate molecular representations are critical for drug discovery, and a central challenge lies in capturing the chemical environment of molecular fragments, as key interactions, such as H-bond and {\pi} stacking, occur only under specific local conditions. Most existing approaches represent molecules as atom-level graphs; however, atom-level representations can hardly express higher-order chemical context (e.g., stereochemistry, lone pairs, conjugation.