PSEvolve is a graph-based genetic algorithm for molecular design.
PSEvolve was applied for designing solvents with high lignin solubilities and lignocellulose processing here.
main.py:
- main file for solvent design.
utils.py:
- contains all functions of PSEvolve
How to cite PSEvolve:
@Article{
author ="Laura König-Mattern, Edgar I. Sancez Medina, Anastasia O. Komarova, Steffen Linke, Liisa Rihko-Struckmann, Jeremy Luterbacher, Kai Sundmacher",
title ="Machine learning-supported solvent design for lignin-first biorefineries and lignin upgrading",
journal ="Nature Communications (submitted)",
year ="2024"
}
The following packages are required:
- RDKit >= 2021.03.1
- networkx >= 2.6.3
This material is licensed under the MIT License and is free and provided as-is.
If you use the code provided in this repository please cite the original publication.