Designing algorithms to aid discovery by chemical robots

Henson, A. B. , Gromski, P. S. and Cronin, L. (2018) Designing algorithms to aid discovery by chemical robots. ACS Central Science, 4(7), pp. 793-804. (doi: 10.1021/acscentsci.8b00176) (PMID:30062108) (PMCID:PMC6062836)

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Recently, automated robotic systems have become very efficient, thanks to improved coupling between sensor systems and algorithms, of which the latter have been gaining significance thanks to the increase in computing power over the past few decades. However, intelligent automated chemistry platforms for discovery orientated tasks need to be able to cope with the unknown, which is a profoundly hard problem. In this Outlook, we describe how recent advances in the design and application of algorithms, coupled with the increased amount of chemical data available, and automation and control systems may allow more productive chemical research and the development of chemical robots able to target discovery. This is shown through examples of workflow and data processing with automation and control, and through the use of both well-used and cutting-edge algorithms illustrated using recent studies in chemistry. Finally, several algorithms are presented in relation to chemical robots and chemical intelligence for knowledge discovery.

Item Type:Articles
Glasgow Author(s) Enlighten ID:Henson, Dr Alon and Gromski, Dr Piotr and Cronin, Professor Lee
Authors: Henson, A. B., Gromski, P. S., and Cronin, L.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:ACS Central Science
Publisher:American Chemical Society
ISSN (Online):2374-7951
Published Online:03 July 2018
Copyright Holders:Copyright © 2018 American Chemical Society
First Published:First published in ACS Central Science 4(7): 793-804
Publisher Policy:Reproduced under a Creative Commons License

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Project CodeAward NoProject NamePrincipal InvestigatorFunder's NameFunder RefLead Dept
577391Programmable Molecular Metal Oxides (PMMOs) - From Fundamentals to ApplicationLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/J015156/1CHEM - CHEMISTRY
646611Programmable 'Digital' Synthesis for Discovery and Scale-up of Molecules, Clusters and NanomaterialsLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/L023652/1CHEM - CHEMISTRY
562821Innovative Manufacturing Research Centre for Continuous Manufacturing and Crystallisation (CMAC)Leroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/I033459/1CHEM - CHEMISTRY
616021Energy and the Physical Sciences: Hydrogen Production using a Proton Electron BufferLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/K023004/1CHEM - CHEMISTRY
685741SMARTPOM: Artificial-Intelligence Driven Discovery and Synthesis of Polyoxometalate ClustersLeroy CroninEuropean Research Council (ERC)670467CHEM - CHEMISTRY