/conditional-molecular-design-ssvae

Primary LanguagePython

conditional-molecular-design-ssvae

The code for the model described in the paper "Conditional molecular design with deep generative models" https://arxiv.org/abs/1805.00108

Components

  • run.py : main script
  • SSVAE.py - model architecture
  • preprocessing.py - functions for preprocessing

Dependencies

  • TensorFlow
  • NumPy
  • RDKit
  • scikit-learn