GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

Implementation of GraphNVP(https://arxiv.org/abs/1905.11600) using PyTorch.

Data Preparation

python ./data/download_data.py --data_name=qm9

python ./data/download_data.py --data_name=zinc250k

Train GraphNVP

bash ./train.sh

Citation

@misc{madhawa2019graphnvp,
      title={GraphNVP: An Invertible Flow Model for Generating Molecular Graphs}, 
      author={Kaushalya Madhawa and Katushiko Ishiguro and Kosuke Nakago and Motoki Abe},
      year={2019},
      eprint={1905.11600},
      archivePrefix={arXiv},
      primaryClass={stat.ML}
}