spib 1.1.0

SPIB is a deep learning-based framework that learns the reaction coordinates from high dimensional molecular simulation trajectories.

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.