Popular repositories Loading

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 2 2

3. chemprop chemprop Public

   Forked from chemprop/chemprop

   Message Passing Neural Networks for Molecule Property Prediction

   Python 2 1

4. ensemble_projection ensemble_projection Public

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

   Python 1 1