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  • Generation Problem
    • MolGen Molecule Generation
    • RetroSyn Retrosynthesis Prediction
    • Reaction Reaction Outcome Prediction
    • SBDD Structure-based Drug Design

  • Others
    • Single-instance Prediction Problem
    • Multi-instance Prediction Problem

Generation Datasets

Task Dataset
MolGen ZINC, MOSES, ChEMBL
Reaction USPTO
RetroSyn USPTO-50K, USPTO
SBDD PDBBind, DUD-E, scPDB, CrossDock
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