Amortized tree generation for bottom-up synthesis planning and synthesizable molecular design

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Here, we report an approach which allows us to conduct synthesis planning in a bottom-up manner and design synthesizable molecules by decoding from optimized conditional codes, demonstrating the potential to solve both problems of molecular design and synthesis simultaneously.

Recommended citation: Gao, Wenhao et al. (2021) “Amortized tree generation for bottom-up synthesis planning and synthesizable molecular design.” arXiv.