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)

Abstract

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
• Status: Published
• Refereed: Yes
• 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: 2374-7951
• 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

Project Code	Award No	Project Name	Principal Investigator	Funder's Name	Funder Ref	Lead Dept
57739	1	Programmable Molecular Metal Oxides (PMMOs) - From Fundamentals to Application	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/J015156/1	CHEM - CHEMISTRY
64661	1	Programmable 'Digital' Synthesis for Discovery and Scale-up of Molecules, Clusters and Nanomaterials	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/L023652/1	CHEM - CHEMISTRY
56282	1	Innovative Manufacturing Research Centre for Continuous Manufacturing and Crystallisation (CMAC)	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/I033459/1	CHEM - CHEMISTRY
61602	1	Energy and the Physical Sciences: Hydrogen Production using a Proton Electron Buffer	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/K023004/1	CHEM - CHEMISTRY
68574	1	SMARTPOM: Artificial-Intelligence Driven Discovery and Synthesis of Polyoxometalate Clusters	Leroy Cronin	European Research Council (ERC)	670467	CHEM - CHEMISTRY