10 datasets found

Groups: Chemistry Formats: JSON

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  • MCG

    The dataset used in this paper is the MCG dataset, which is a collection of molecular graphs.

  • ESOL and Freesol datasets

    The ESOL and Freesol datasets are used for training and evaluating 3D-extended GCNs.

  • Molecule Graph Dataset

    The dataset used in the paper is a molecule graph dataset, which is used for molecule property prediction and generation tasks.

  • Mutagenicity dataset

    The Mutagenicity dataset contains 4,337 molecule graphs labeled as mutagenic or non-mutagenic in S. typhimurium.

  • ESOL and FreeSolv datasets

    ESOL and FreeSolv datasets used for training and evaluating DG-GCN.

  • rMD17

    The dataset used in this paper is a collection of molecular dynamics trajectories of ten small molecules.

  • Binding MOAD

    The dataset is used for compound-protein binding affinity prediction, and it contains 1963 compound-protein pairs.

  • BindingDB

    The dataset is used for compound-protein binding affinity prediction, and it contains 218,615 compound-protein pairs.

  • QM7 dataset

    The dataset used in this paper for regression task on atomization energies 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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