先装好anaconda和cuda(这里推荐cuda 11.8),按照如下步骤创建虚拟环境(win环境):
conda create -n py38 python=3.8
activate py38
pip install panda
pip install ogb
pip install ase
pip install rdkit
pip3 install torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cu118
pip install torch_geometric
pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.0.0+cpu.html
有准备好的数据集理论上,直接python run.py即可开始训练