git clone https://github.com/kiibo382/AD-MDMGCL
conda install -c conda-forge mamba
!mamba env create -f environment.yml > /dev/null 2>&1
conda activate AD-MDMGCL
python train.py --config=configs/pre-train_QM9.yml
You can monitor the pre-training process on tensorboard.
tensorboard --logdir=runs --port=6006
python train.py --config=configs/tune_QM9_homo.yml