3 datasets found

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  • CogMol

    The dataset used in this study consists of 1.6M chemical molecules from the MOSES benchmarking dataset, 211k ligand molecules from the BindingDB database, and 12 in vitro...

  • SELFIES

    The SELFIES dataset is a string representation of molecules, which is used as input to the proposed CHA2 method for inverse molecular design.

  • ZINC250K

    The ZINC250K dataset is a large dataset of molecules used for molecular design and generation. It contains 250,000 molecules with their corresponding properties and structures.