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cs.LG2026
DBMol: Design of High-Affinity, Target-Specific Small Molecules through Structure Prediction Models
Yiming Qin, Kai Yi, Miruna Cretu +3
Designing small molecule ligands that bind with high affinity to specific protein pockets is a fundamental goal in drug discovery, as small molecules constitute a major fraction of…
cs.LG2025
ACMP: Allen-Cahn Message Passing with Attractive and Repulsive Forces for Graph Neural Networks
Yuelin Wang, Kai Yi, Xinliang Liu +2
Neural message passing is a basic feature extraction unit for graph-structured data considering neighboring node features in network propagation from one layer to the next. We mode…