Fig. 6: Results of the optimization experiments.
From: Autonomous chemical research with large language models
a, A general reaction scheme from the flow synthesis dataset analysed in c and d. b, The mathematical expression used to calculate normalized advantage values. c, Comparison of the three approaches (GPT-4 with prior information, GPT-4 without prior information and GPT-3.5 without prior information) used to perform the optimization process. d, Derivatives of the NMA and normalized advantage values evaluated in c, left and centre panels. e, Reaction from the C–N cross-coupling dataset analysed in f and g. f, Comparison of two approaches using compound names and SMILES string as compound representations. g, Coscientist can reason about electronic properties of the compounds, even when those are represented as SMILES strings. DMSO, dimethyl sulfoxide.
