8 datasets found

Formats: JSON Tags: molecular generation

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  • MOSES dataset

    The dataset used for testing the performance of the deep generative model.

  • Molecular Sets (MOSES)

    The MOSES dataset is a benchmarking platform for molecular generation models. It contains a large collection of molecules with their 3D conformers calculated by RDKit.

  • Geom, energy-annotated molecular conformations for property prediction and mo...

    Geom, energy-annotated molecular conformations for property prediction and molecular generation.

  • GEOM-DRUGS

    The GEOM-DRUGS dataset contains 27M conformations for 300k molecules, and it serves as a standard benchmark for the machine learning-based 3D molecular generators.

  • Uni-Mol

    The Uni-Mol dataset contains 208M conformations for 12M molecules and 3.2M spatial structures of protein pockets.

  • GFlowNet

    The GFlowNet dataset is a dataset of molecules used for molecular docking and generation. It contains 300,000 molecules with their corresponding properties and structures.

  • 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.

  • MOSES and HIV datasets

    The MOSES dataset is a large dataset of molecules, and the HIV dataset is a subset of the MOSES dataset containing 41127 molecules.
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