Coarse-Graining-Auto-encoders

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}
}