enviroment

python 3.8.13

torch==1.7.1

numpy==1.22.1

pandas==1.4.2

torch-geometric==1.7.2

pyGPGO==0.5.1

rdkit==2021.09.5

run project

src/pointgay.py，Install other required python packages according to the error report.

/Data/    Data set and related files required for C10 training
/RawData    Raw data files of the C10 data set (mol files, log files, xyz files, DM21 energy files of the C10 data set)
/src/MMFF.pt    Model weights

/src/    Code files
/src/pointgat.py    The main code file of the project, all data sets have been prepared, python pointgat.py can run the project

README.md    Introduce project overview