3 datasets found

Groups: Molecular Graphs

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  • ESOL and Freesol datasets

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

  • ESOL and FreeSolv

    Experimental results of DG-GAT for the ESOL and FreeSolv datasets show major improvement over those of the standard graph convolution network based on 2D molecular graphs.

  • 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...