Markov Reweighting Toolkit

• Author: John Russo
• Free software: MIT license
• Documentation: https://mr-toolkit.readthedocs.io

Tools for reweighting Markov models.

Todo

• Remove deeptime dependency for kmeans -- replace with sklearn
• Remove msm_we dependency for connected sets -- really heavy
• Replace pyemma dependencies with deeptime (probably want to write some tests first)
• Sample NESS splicing + estimation notebook
• Sample reweighting notebook
• Sample Sigopt hyperparameter optimization notebook

Copyright

Copyright (c) 2023, John Russo

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.1.