Generation - TDC

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Datasets

Overview Single-instance Prediction Multi-instance Prediction Generation

Data Functions

Overview Model Evaluation Dataset Splits Data Processing Molecule Generation Oracles

Leaderboards

Guidelines ADMET Group DrugCombo Group Docking Group DTI DG Group

HF Models News Team NeurIPS Paper Nat Chem Bio Paper Docs GitHub

Generation Problem

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