Extended Data Fig. 8: Illustration of detailed prompts for optimizing reactions including Pd-catalysed imidazole C-H arylation reaction, Pd-catalysed Buchwald-Hartwig reaction, and our unreported synthesis of aryl-substituted reaction of nitrogen heterocycles, respectively.
From: Large language models to accelerate organic chemistry synthesis
(a) The detailed prompts used for optimizing conditions of imidazole C-H arylation and Buchwald-Hartwig reactions. (b-c) Details of reaction optimization process. A total of 16 experiments are conducted in s closed-loop fashion continuously. Taking imidazole C-H arylation reaction as a example, for each optimized process, the initial solvent-base variables are randomly selected from the entire reaction space. We interact with Chemma by zero-shot prompts to acquire a suitable ligand. Initial generation provides a preliminary exploration of the reaction space. Subsequently, we leverage both the observed yield from the initial exploration and the generated ligand to construct the ICL prompts and ask Chemma to suggest a ‘higher-yield’ ligand. If the suggested ligand has been tested in previous runs, we randomly change the reaction condition variables except the ligand for the next group of zero-shot interaction and experimental runs.
