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  1. Keras-Generating-Focussed-Molecule-Libraries Keras-Generating-Focussed-Molecule-Libraries Public

    Working on reimplementing the work presented by Segler et al. in "Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks" https://arxiv.org/pdf/1701.01329.pdf

    Python 6 8

  2. darkreactions/DRP darkreactions/DRP Public

    Python 57 16

  3. DeltaBondLength-Tool DeltaBondLength-Tool Public

    A tool created to track changes in the lengths of common bonds across a reaction. This can be used as a qualitative measure of long term stability for reversible reactions or to create a machine le…

    Python 1

  4. p-lambda/wilds p-lambda/wilds Public

    A machine learning benchmark of in-the-wild distribution shifts, with data loaders, evaluators, and default models.

    Python 532 121