Generation - TDC

Home Start

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 Single-cell DTI Group Protein-Peptide Binding Affinity Group Counterfactual Prediction Group Clinical Trial Outcome Prediction 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