• 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
  • \doi{10.6342/NTU202002354}

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

@mastersthesis{hsieh2020moleculevae,
	author = {Tung-Ching Hsieh},
	title = {Assisted Design of Chemical Structures for Electrolyte Materials in Li-ion Batteries and Properties Prediction via Deep Generative Model},
	year = {2020},
	school = {National Taiwan University},
}