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reaction_yield_nn

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

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Dependencies

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}
}