README.md

graphvae_approx

Tensorflow implementation of the model described in the paper Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation

Components

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

Dependencies

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

Citation

@Article{Kwon2019,
  title={Efficient learning of non-autoregressive graph variational autoencoders for molecular graph generation},
  author={Kwon, Youngchun and Yoo, Jiho and Choi, Youn-Suk and Son, Won-Joon and Lee, Dongseon and Kang, Seokho},
  journal={Journal of Cheminformatics},
  volume={11},
  pages={70},
  year={2019},
  doi={10.1186/s13321-019-0396-x}
}