h-MINT: Modeling Pocket-Ligand Binding with Hierarchical Molecular Interaction Network
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 π 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). Fragment-based methods (e.g., principal subgraph, predefined functional groups) fail to preserve essential information such as chirality, aromaticity, and ionic states. This work addresses these limitations from two aspects. (i) OverlapBPE ...
| Authors | Yanru Qu, Yijie Zhang, Wenjuan Tan et al. |
|---|---|
| Primary category | cs.LG |
| Published | 25 April 2026 |
| Last updated at source | 25 April 2026 |
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