4 datasets found

Groups: Molecules Tags: Molecules

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  • 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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