HermNet
Heterogeneous relational message passing networks (HermNet)
Note: The code of HermNet is refactored from DGL-based to PYG-based because of the efficiency. Some codes are still unfinished and the related codes have not been tested.
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Table of Contents
Architecture
Three kinds of HermNet are proposed, i.e. Heterogeneous Vertex Networks (HVNet), Heterogeneous Pair Networks (HPNet), Heterogeneous Triadic Networks (HTNet). HermNet is inspired by LAMMPS, whose pair_style could be set as hybrid, which is self-consistent with heterogeneous. The entire architecture of HermNet is displayed as follows,
The subgraphs are extracted with the following operations,
The sub-network used in the manuscript is a modified and simplified PAINN, which is shown as follows,
Requirements
The following libraries are required:
PyTorch
Numpy
Torch_Scatter
Torch_Geometric
Ase
The code has been tested with the libraries whose versions could be found in requirements.txt.
Citation
@article{wang2022heterogeneous,
title={Heterogeneous relational message passing networks for molecular dynamics simulations},
author={Wang, Zun and Wang, Chong and Zhao, Sibo and Xu, Yong and Hao, Shaogang and Hsieh, Chang Yu and Gu, Bing-Lin and Duan, Wenhui},
journal={npj Computational Materials},
volume={8},
number={1},
pages={1--9},
year={2022},
publisher={Nature Publishing Group}
}