We benchmark on the community-standard Dalke NN dataset (1,000 high-similarity ChEMBL pairs) — the same dataset widely used by RDKit, CDK, and the academic MCS literature. Identical SMILES input, same ...
Antimicrobial resistance (AMR) continues to pose one of the greatest threats to global health, contributing substantially to morbidity and mortality worldwide 1. Traditional antimicrobial ...