4 datasets found

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  • Chemical Compound Dataset

    The chemical compound dataset used for the proof of concept.

  • GDB-17

    The GDB-17 dataset is systematically generated based on the molecular connectivity graphs and covers a complete and unbiased enumeration of the chemical compound space of small...

  • 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...