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Tox21 Data Challenge
The dataset used for the experiments in the paper, containing 12,000 molecules with 12 biological effects. -
QM9 and ZINC250k Datasets
The dataset used in the paper for molecule generation tasks. -
MoleculeNet
The MoleculeNet dataset is a collection of molecular property prediction tasks. It contains 17 datasets, each with a different type of molecular graph. -
ZINC Dataset
The dataset used in the paper is the ZINC dataset, which is a large dataset of molecules.