6 datasets found

Formats: JSON Tags: Molecules

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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.

  • QM7

    The Quantum Chemistry dataset contains 7165 molecules. Each molecule is represented by the Coulomb (energy) matrix and its atomization energy.

  • ZINC Dataset

    The dataset used in the paper is the ZINC dataset, which is a large dataset of molecules.

  • QM9

    A dataset of small molecules for benchmarking molecule generation methods. The dataset consists of fingerprints of the molecules, and the goal is to predict the original...
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