Stars
Represent trained machine learning models as Pyomo optimization formulations
LOOS: a lightweight object-oriented structure analysis library
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation
Gaussian-Mixture-Based Enhanced Sampling
Implementation of the EMUS algorithm for recombining multiple biased data sources in python
Code for the multivariate Generalised von Mises
moldyn / FastPCA
Forked from lettis/FastPCAFast, parallelized implementation of Principal Component Analysis with constant memory consumption for large data sets.
this software is not supported anymore. please visit https://github.com/moldyn/FastPCA for the current version.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
ivo-s / libertinus
Forked from alerque/libertinusLibertinus font family
The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-based simulations with Monte Carlo methods.
Notebooks and code for the book "Introduction to Machine Learning with Python"
Chemical library developed using OpenModelica for steady-state and dynamic process simulation