byun-jinyoung / hermnet

Heterogeneous relational message passing networks (HermNet)

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

• HermNet
  • Table of Contents
  • Architecture
  • Requirements
  • Citation

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}
}