Tools for reweighted estimation of Markov models.
Project description
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 withsklearn
- Remove
msm_we
dependency for connected sets -- really heavy - Replace
pyemma
dependencies withdeeptime
(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.
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