Tools for reweighted estimation of Markov models.

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  • License: MIT License (MIT)
  • Author: John Russo
  • Requires: Python >=3.8
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Project description

Markov Reweighting Toolkit

Tests Documentation

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.

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  • License: MIT License (MIT)
  • Author: John Russo
  • Requires: Python >=3.8
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