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

Published in ICLR 2022, 2022

Recommended citation: Gao, Wenhao et al. (2022) "Amortized tree generation for bottom-up synthesis planning and synthesizable molecular design." ICLR 2022. link

link

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. Here, we report an amortized approach to generate synthetic pathways as a Markov decision process conditioned on a target molecular embedding.

Recommended citation: Gao, Wenhao et al. (2022) “Amortized tree generation for bottom-up synthesis planning and synthesizable molecular design.” ICLR 2022.