An artificial intelligence enabled chemical synthesis robot for exploration and optimization of nanomaterials

Jiang, Y., Salley, D., Sharma, A. , Keenan, G., Mullen, M. and Cronin, L. (2022) An artificial intelligence enabled chemical synthesis robot for exploration and optimization of nanomaterials. Science Advances, 8(40), eabo2626. (doi: 10.1126/sciadv.abo2626) (PMID:36206340) (PMCID:PMC9544322)

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Abstract

We present an autonomous chemical synthesis robot for the exploration, discovery, and optimization of nanostructures driven by real-time spectroscopic feedback, theory, and machine learning algorithms that control the reaction conditions and allow the selective templating of reactions. This approach allows the transfer of materials as seeds between cycles of exploration, opening the search space like gene transfer in biology. The open-ended exploration of the seed-mediated multistep synthesis of gold nanoparticles (AuNPs) via in-line ultraviolet-visible characterization led to the discovery of five categories of nanoparticles by only performing ca. 1000 experiments in three hierarchically linked chemical spaces. The platform optimized nanostructures with desired optical properties by combining experiments and extinction spectrum simulations to achieve a yield of up to 95%. The synthetic procedure is outputted in a universal format using the chemical description language (χDL) with analytical data to produce a unique digital signature to enable the reproducibility of the synthesis.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Salley, Daniel and Jiang, Yibin and Sharma, Mr Abhishek and Cronin, Professor Lee and Keenan, Graham
Creator Roles:
Jiang, Y.Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review and editing
Salley, D.Conceptualization, Investigation, Methodology, Resources, Supervision, Visualization, Writing – original draft, Writing – review and editing
Sharma, A.Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Project administration, Software, Validation, Visualization, Writing – original draft, Writing – review and editing
Keenan, G.Software
Cronin, L.Conceptualization, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review and editing
Authors: Jiang, Y., Salley, D., Sharma, A., Keenan, G., Mullen, M., and Cronin, L.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Science Advances
Publisher:American Association for the Advancement of Science
ISSN:2375-2548
ISSN (Online):2375-2548
Published Online:07 October 2022
Copyright Holders:Copyright © 2022 The Authors
First Published:First published in Science Advances 8(40):eabo2626
Publisher Policy:Reproduced under a Creative Commons license

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Project CodeAward NoProject NamePrincipal InvestigatorFunder's NameFunder RefLead Dept
190796Programmable 'Digital' Synthesis for Discovery and Scale-up of Molecules, Clusters and NanomaterialsLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/L023652/1Chemistry
301241Ultra-Reduced Polyoxometalates as Electron-Coupled-Proton-Systems for Energy StorageLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/R020914/1Chemistry
304037EPSRC International Centre-to-Centre CroninLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/S030603/1Chemistry
300591Programmable Molecular Metal Oxides (PMMOs) - From Fundamentals to ApplicationLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/R01308X/1Chemistry
3026673DSynth: Design and fabrication of cartridges for digital chemical synthesisLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/S017046/1Chemistry
304413UK:Brazil Joint Centre Partnership in leishmaniasisRichard McCullochMedical Research Council (MRC)R2099802 - MR/S019472/1III - Parasitology