Fig. 8: The applications of LLM-RDF in the chemical synthesis development.
From: An automatic end-to-end chemical synthesis development platform powered by large language models
a Nucleophilic aromatic substitution (SNAr) reaction. b Experiment Designer proposed a 2-hour sampling schedule for SNAr kinetic experiments, and Hardware Executor generated liquid handler OT-2 code to automate the sampling process. c The kinetic model of the SNAr reaction identified by Result Interpreter as the most suitable through analysis of kinetic data among various possible models. d Mechanism of the SNAr reaction. e Photocatalytic cross-coupling reaction via amino radical transfer (ART) strategy. f Workflow for automated photocatalytic reaction optimization, in which Hardware Executor generated OT-2 running code, OT-2 executed the experiments, and Bayesian optimization (BO) algorithm suggested next-round trials. g Yield of 19 during the photocatalytic reaction optimization process driven by BO. h Result Interpreter’s recommendation at 15th experiment to stop reaction optimization. i Photoelectrochemical decarboxylative trifluoromethylation. j Photoelectrochemical reaction mechanism in tungsten trioxide (WO3) fluorine-doped tin oxide (FTO) glass photoanode: The incident photon (hν) excites the photoanode, generating electron-hole pairs (e⁻/h⁺) pairs. Electrons flow to the circuit via FTO, while holes drive the oxidation of trifluoroacetate. k Multi-electrode array approach proposed by Experiment Designer. The right part illustrates the division of the photoanode into smaller sections. l The left part shows how Result Interpreter constructed a finite-element conductivity (FEC) model for the current distribution simulation in FTO photoanode, revealing a 59% edge-to-center current density drop in a single large-area electrode. The right part illustrates the optimization process of FTO photoanode dimensions by Experiment Designer. 12 parallel-connected array photoanodes, each measuring 3.8 cm × 8.3 cm, meeting the design requirements. The heatmap plots of current distribution for the FTO photoanode in panel l share the color bar. The dagger symbol indicates numerical results from LLM-based agents’ code interpreter, while the asterisk denotes those provided by the LLM directly. The images of Opentrons OT-2 liquid handler in Fig. 8b and f were obtained from the Opentrons website (www.opentrons.com.cn).
