Implementation of coarse-graining Autoencoders for our paper https://arxiv.org/abs/1812.02706
We include several simple examples of coarse-graining molecules.
required packages:
mdtraj 1.9.2
pytorch 1.1.0
numpy
To cite our work:
@article{Wang2018VCGAE,
author = {Wang, Wujie and G{\'{o}}mez-Bombarelli, Rafael},
journal = {arXiv:1812.02706},
title = {{Coarse-Graining Auto-Encoders for Molecular Dynamics}},
url = {http://arxiv.org/abs/1812.02706 https://arxiv.org/abs/1812.02706},
year = {2018}
}