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.
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file spib-1.1.0.tar.gz.
File metadata
- Download URL: spib-1.1.0.tar.gz
- Upload date:
- Size: 18.5 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.2 CPython/3.10.9
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
599e1838935106b06fc5e24a1b74285fb3db462efd52926900a592535db9711f
|
|
| MD5 |
e00a9fe47f1f8d0883696ce22fac7632
|
|
| BLAKE2b-256 |
0fe190190b885b4ad468fac8d37af5f3c0494eb06bb710f9493966e364664158
|
File details
Details for the file spib-1.1.0-py2.py3-none-any.whl.
File metadata
- Download URL: spib-1.1.0-py2.py3-none-any.whl
- Upload date:
- Size: 12.1 kB
- Tags: Python 2, Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.2 CPython/3.10.9
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
23c2d65b040e5f8890b36fc9696c7f972292cd1ca050f2c3927d4c4df2f1e0b9
|
|
| MD5 |
c90d914aebded54ad9480c3b4df5d74a
|
|
| BLAKE2b-256 |
b93439308c0577d769fd2b45f5af3c50c9aa03590bc01068327885c8f0d823f9
|
