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  1. im2smiles im2smiles Public

    Repo contains code for neural network training and synthetic data generation as well as dataset of hand-drawn images

    Python 1

  2. qm-egnn qm-egnn Public

    Graph neural network for QM-9 property prediction

    Python

  3. mtzgroup/aimsprop mtzgroup/aimsprop Public

    A repository for the representation and manipulation of AIMS-type trajectories, particularly for use in computing time-dependent properties (bond lengths, angles, torsions, X-ray scattering, UED, p…

    Python 3 3