• Corpus ID: 238744253

Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design

@article{Gao2022AmortizedTG,
  title={Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design},
  author={Wenhao Gao and Roc{\'i}o Mercado and Connor W. Coley},
  journal={ArXiv},
  year={2022},
  volume={abs/2110.06389}
}
Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to generate synthetic pathways as a Markov decision process conditioned on a target molecular embedding. This approach allows us to conduct synthesis planning in a bottom-up manner and design synthesizable molecules by decoding from optimized conditional codes… 

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