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

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.