Corpus ID: 202768445

Retrosynthesis Prediction with Conditional Graph Logic Network

@inproceedings{Dai2019RetrosynthesisPW,
  title={Retrosynthesis Prediction with Conditional Graph Logic Network},
  author={Hanjun Dai and Chengtao Li and Connor W. Coley and Bo Dai and Le Song},
  booktitle={NeurIPS},
  year={2019}
}
  • Hanjun Dai, Chengtao Li, +2 authors Le Song
  • Published in NeurIPS 2019
  • Mathematics, Computer Science
  • Retrosynthesis is one of the fundamental problems in organic chemistry. The task is to identify reactants that can be used to synthesize a specified product molecule. Recently, computer-aided retrosynthesis is finding renewed interest from both chemistry and computer science communities. Most existing approaches rely on template-based models that define subgraph matching rules, but whether or not a chemical reaction can proceed is not defined by hard decision rules. In this work, we propose a… CONTINUE READING

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