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Popular repositories

  1. characterizing_uncertainty_scripts characterizing_uncertainty_scripts Public

    Scripts associated with the paper "Characterizing Uncertainty in Machine Learning for Chemistry". They show how the data for this paper were calculated.

    Python 5 1

  2. QM_descriptors_calculation QM_descriptors_calculation Public

    Forked from yanfeiguan/QM_descriptors_calculation

    Python 1 2

  3. chemprop chemprop Public

    Forked from chemprop/chemprop

    Message Passing Neural Networks for Molecule Property Prediction

    Python 1

  4. ensemble_projection ensemble_projection Public

    Calculate the expected error for a dataset using different model ensemble sizes

    Python 1 1