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README.en.md

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

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Cybertroncode for GNN-Based deep molecular model by MindSpore expand collapse
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