To run the experiments, install the environment first:

echo y | conda create -n diffsub python=3.8
conda activate diffsub
pip install -e .
pip install torch-geometric

Note: if you want to use other versions of torch or torch-geometric, or other versions of cuda, see to these links torch versions, PyG version and replace them in the setup.py file. You can also download them separately via pip or conda.

After successful installation then simply run python main.py with /path/to/your/configs

e.g. python main.py with configs/zinc/normal_training.yaml