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1. SML_CV SML_CV Public

   Using supervised machine learning to build collective variables for accelerated sampling

   Jupyter Notebook 28 7

2. tf_metadynamics tf_metadynamics Public

   Using neural networks for enhanced sampling in computational biophysics

   Jupyter Notebook 16 6

3. kinase_msm kinase_msm Public

   set of scripts to analyze kinases

   Python 4 5

4. msmbuilder msmbuilder Public

   Forked from msmbuilder/msmbuilder

   sklearn-compatible mixture and hidden Markov models

   Python

5. tica_metadynamics tica_metadynamics Public

   Efficient sampling of protein mutants via transfer learning from the wild-type simulation

   Python 6 4

6. vde_metadynamics vde_metadynamics Public

   Enhanced protein mutational sampling using time-lagged variational autoencoders

   Python 29 8