3 papers
cs.LG2026
Blending experimental electron density information to protein-ligand interaction
Seonghyun Park, Shuan Chen, Jun Jin Choong +6
Machine learning models for protein-ligand interactions commonly rely on atomic coordinates, which are constructed by fitting molecular models to experimental electron-density maps…
cs.AI2026
Predictive Memory Localization: Forecasting Selective Intervention Paths from Internal Signals
Jinhao Jing, Tian Zeyu, Lucas Qingyang Fang +4
Activation steering turns localized representations into control directions, but localization alone does not reveal whether a direction has a selective operating regime. We introdu…
cs.AI2026
MolBioKG: Grounding Out-of-Graph Molecules in Biomedical Knowledge Graphs via Multi-Resolution Structural Anchoring
Yiming Zhang, Hikaru Shindo, Shuan Chen +5
Biomedical knowledge graphs (KGs) accelerate drug discovery, but standard pipelines assume query molecules already exist as graph entities, leaving unregistered molecules disconnec…