• Requirements of Python packages below
  • Python 3.6
  • PyTorch 0.4.1
  • RDKit 2018.03.4.0
• Requirements of programming environment

pip install -r requirements.txt

• Assisted Design of Chemical Structures for Electrolyte Materials in Li-ion Batteries and Properties Prediction via Deep Generative Model

Our implementation is modified on the code from

• https://github.com/DavidJanz/molecule_grammar_rnn
• https://github.com/chaoyan1037/Re-balanced-VAE

If our code is useful to you, please cite our thesis