graphvae_compress

Tensorflow implementation of the model described in the paper Compressed Graph Representation for Scalable Molecular Graph Generation

Components

• preprocessing.py - script for data preprocessing
• train.py - script for model training
• test.py - script for model evaluation (molecular graph generation)
• GVAE.py - model architecture
• util.py

Dependencies

• Python
• TensorFlow
• RDKit
• NumPy
• scikit-learn
• sparse

Citation

@Article{Kwon2020,
  title={Compressed graph representation for scalable molecular graph generation},
  author={Kwon, Youngchun and Lee, Dongseon and Choi, Youn-Suk and Shin, Kyoham and Kang, Seokho},
  journal={Journal of Cheminformatics},
  volume={12},
  pages={58},
  year={2020},
  doi={10.1186/s13321-020-00463-2}
}