Awesome
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
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}
}