reaction_yield_nn

PyTorch implementation of the model described in the paper Uncertainty-Aware Prediction of Chemical Reaction Yields with Graph Neural Networks

Components

• data/* - dataset files used
• data/get_data.py - script for dataset file generation
• model/* - model files used
• run_code.py - script for model training/evaluation
• dataset.py - data structure & functions
• model.py - model architecture & functions
• util.py

Data

• The datasets used in the paper can be downloaded from
  • https://github.com/rxn4chemistry/rxn_yields/

Dependencies

• Python
• PyTorch
• DGL
• RDKit

Citation

@Article{Kwon2022,
  title={Uncertainty-aware prediction of chemical reaction yields with graph neural networks},
  author={Kwon, Youngchun and Lee, Dongseon and Choi, Youn-Suk and Kang, Seokho},
  journal={Journal of Cheminformatics},
  volume={14},
  pages={2},
  year={2022},
  doi={10.1186/s13321-021-00579-z}
}