Retrosynthesis with attention-based NMT model and chemical analysis of “wrong” predictions

  title={Retrosynthesis with attention-based NMT model and chemical analysis of “wrong” predictions},
  author={Hongliang Duan and Ling Wang and Chengyun Zhang and Jianjun Li},
  journal={RSC Advances},
  pages={1371 - 1378}
We consider retrosynthesis to be a machine translation problem. Accordingly, we apply an attention-based and completely data-driven model named Tensor2Tensor to a data set comprising approximately 50 000 diverse reactions extracted from the United States patent literature. The model significantly outperforms the seq2seq model (37.4%), with top-1 accuracy reaching 54.1%. We also offer a novel insight into the causes of grammatically invalid SMILES, and conduct a test in which experienced… 

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