coleygroup

dl-chem-101-stripped Public
A fork of `dl-chem-101` stripped of comments and docstrings for an exercise in adding documentation.

Python 0 0 0 0 Updated Aug 7, 2022
rxn-ebm Public
Energy-based modeling of chemical reactions

Python 12 MIT 3 0 0 Updated Aug 1, 2022
molpal Public
active learning for accelerated high-throughput virtual screening

Jupyter Notebook 97 MIT 25 5 1 Updated Jul 29, 2022
rogi Public
Measures of roughness for molecular property landscapes

Python 2 MIT 0 0 0 Updated Jul 20, 2022
rogi-results Public

Jupyter Notebook 0 MIT 0 0 0 Updated Jul 20, 2022
dsp Public
bayesian optimization with input-space pruning

Python 2 MIT 0 0 0 Updated Jul 11, 2022
openretro Public

Python 2 1 0 0 Updated Jun 10, 2022
del_qsar Public

Jupyter Notebook 13 MIT 4 4 0 Updated Jun 8, 2022
QM-augmented_GNN Public

Python 14 MIT 3 0 0 Updated May 23, 2022
polymer-chemprop Public
Message Passing Neural Networks for Molecule Property Prediction

Python 5 MIT 377 0 0 Updated May 19, 2022

Popular repositories