2025
BounDr.E: Predicting Drug-likeness via Biomedical Knowledge Alignment and EM-like One-Class Boundary Optimization
ICML 2025poster
The advent of generative AI now enables large-scale $\textit{de novo}$ design of molecules, but identifying viable drug candidates among them remains an open problem. Existing drug-likeness prediction methods often rely on ambiguous negative sets or purely structural features, limiting their ability…