# Cybertroncode

**Repository Path**: witcan/cybertroncode

## Basic Information

- **Project Name**: Cybertroncode
- **Description**: Cybertroncode for GNN-Based deep molecular model by MindSpore
- **Primary Language**: Python
- **License**: Apache-2.0
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 20
- **Created**: 2022-12-30
- **Last Updated**: 2022-12-30

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# Cybertroncode

## Description

Cybertron: A general framework for GNN-Based deep molecular model base on the AI framework MindSpore

Copyright @ AIMM Group at Shenzhen Bay Labortory & Peking University

Developers: Yi Isaac Yang, Jun Zhang, Dechin Chen, Huiyao Zhang, Yaqiang Zhou,
            Yaokun Lei, Lijiang Yang and Yi Qin Gao.

Email: yangyi@szbl.ac.cn

Reference:  <https://arxiv.org/abs/2012.11816>

## Installation

This code was developed base on the AI framework MindSpore: <https://mindspore.cn/>

## Tutorials

Tutorial_00.py：Dataset pre-processing.

Tutorial_01.py：Basic tutorial 1

Tutorial_02.py：Basic tutorial 2

Tutorial_03.py：Use normalized dataset and validation dataset

Tutorial_04.py：Read parameters and hyperparameters from checkpoint file (example 1)

Tutorial_05.py：Multi-task with multiple readouts (example 1)

Tutorial_06.py：Multi-task with multiple readouts (example 2)

Tutorial_07.py：Dataset with force

Tutorial_08.py：Read parameters and hyperparameters from checkpoint file (example 2)

The dataset can be download from：

dataset_qm9.npz: <http://gofile.me/6Utp7/tJ5hoDIAo>

ethanol_dft.npz: <http://gofile.me/6Utp7/hbQBofAFM>

## Gitee Feature

1. You can use Readme\_XXX.md to support different languages, such as Readme\_en.md, Readme\_zh.md
2. Gitee blog [blog.gitee.com](https://blog.gitee.com)
3. Explore open source project [https://gitee.com/explore](https://gitee.com/explore)
4. The most valuable open source project [GVP](https://gitee.com/gvp)
5. The manual of Gitee [https://gitee.com/help](https://gitee.com/help)
6. The most popular members  [https://gitee.com/gitee-stars/](https://gitee.com/gitee-stars/)