Data-driven recommendation of agents, temperature, and equivalence ratios for organic synthesis.

ABSTRACT: The identification of suitable reaction conditions is a crucial step in organic synthesis. Computer-aided synthesis planning promises to improve the efficiency of chemistry and enable robot-assisted workflows, but there remains a gap in bridging computational tools with experimental execution due to the challenge of reaction condition prediction. The conditions used to carry out a reaction consist of qualitative details, such as the discrete identities of "above-the-arrow" agents (catalysts, additives, solvents, etc.) as well as quantitative details, such as temperature and concentrations of both reactants (product contributing) and agents. These procedural aspects of organic chemistry exert a direct influence over the outcome of a chemical transformation and must be provided in any

SUBMITTER: Sun X 

PROVIDER: S-EPMC12426769 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature