3 papers
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…
stat.ML2026
Score-matching-based Structure Learning for Temporal Data on Networks
Hao Chen, Kai Yi
Causal discovery is a crucial initial step in establishing causality from empirical data and background knowledge. Numerous algorithms have been developed for this purpose. Among t…
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…