SPIB is a deep learning-based framework that learns the reaction coordinates from high dimensional molecular simulation trajectories.
Project description
spib
State Predictive Information Bottleneck (SPIB)
Author: Dedi Wang
Free software: MIT license
Documentation: https://spib.readthedocs.io.
What is it?
SPIB is a deep learning-based framework for dimension reduction and Markov model construction of MD trajectories. Please read and cite this manuscript when using SPIB: https://aip.scitation.org/doi/abs/10.1063/5.0038198. Here is an implementation of SPIB in Pytorch.
Credits
This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.
History
1.1.0 (2023-12-14)
Complete rewrite of everything allowing more robust dimension reduction and Markov model construction of MD trajectories.
0.1.0 (2023-01-13)
First release on PyPI.
Project details
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