Human versus robots in the discovery and crystallization of gigantic polyoxometalates

Duros, V., Grizou, J., Xuan, W., Hosni, Z., Long, D.-L. , Miras, H. N. and Cronin, L. (2017) Human versus robots in the discovery and crystallization of gigantic polyoxometalates. Angewandte Chemie (International Edition), 56(36), pp. 10815-10820. (doi:10.1002/anie.201705721) (PMID:28649740) (PMCID:PMC5577512)

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Abstract

The discovery of new gigantic molecules formed by self-assembly and crystal growth is challenging as it combines two contingent events; first is the formation of a new molecule, and second its crystallization. Herein, we construct a workflow that can be followed manually or by a robot to probe the envelope of both events and employ it for a new polyoxometalate cluster, Na6[Mo120Ce6O366H12(H2O)78]⋅200 H2O (1) which has a trigonal-ring type architecture (yield 4.3 % based on Mo). Its synthesis and crystallization was probed using an active machine-learning algorithm developed by us to explore the crystallization space, the algorithm results were compared with those obtained by human experimenters. The algorithm-based search is able to cover ca. 9 times more crystallization space than a random search and ca. 6 times more than humans and increases the crystallization prediction accuracy to 82.4±0.7 % over 77.1±0.9 % from human experimenters.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Xuan, Mr Weimin and Moiras, Dr Charalampos and Long, Dr De Liang and DUROS, Wasilios and Cronin, Professor Leroy and Hosni, Mr Zied and Grizou, Dr Jonathan
Authors: Duros, V., Grizou, J., Xuan, W., Hosni, Z., Long, D.-L., Miras, H. N., and Cronin, L.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Angewandte Chemie (International Edition)
Publisher:Wiley
ISSN:1433-7851
ISSN (Online):1521-3773
Published Online:25 June 2017
Copyright Holders:Copyright © 2017 The Authors
First Published:First published in Angewandte Chemie International Edition 56(36):10515-10820
Publisher Policy:Reproduced under a Creative Commons License

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Project CodeAward NoProject NamePrincipal InvestigatorFunder's NameFunder RefLead Dept
503291Molecular-Metal-Oxide-nanoelectronicS (M-MOS): Achieving the Molecular LimitLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/H024107/1CHEM - CHEMISTRY
562821Innovative Manufacturing Research Centre for Continuous Manufacturing and Crystallisation (CMAC)Leroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/I033459/1CHEM - CHEMISTRY
571901International Collaboration in Chemistry - Modular microtubular architectures for photo-driven water splittingLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/J00135X/1CHEM - CHEMISTRY
577391Programmable Molecular Metal Oxides (PMMOs) - From Fundamentals to ApplicationLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/J015156/1CHEM - CHEMISTRY
605821The Multi-Corder: Poly-Sensor TechnologyDavid CummingEngineering and Physical Sciences Research Council (EPSRC)EP/K021966/1ENG - ENGINEERING ELECTRONICS & NANO ENG
616021Energy and the Physical Sciences: Hydrogen Production using a Proton Electron BufferLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/K023004/1CHEM - CHEMISTRY
621351Synthetic Biology applications to Water Supply and RemediationSteven BeaumontEngineering and Physical Sciences Research Council (EPSRC)EP/K038885/1VPO VICE PRINCIPAL RESEARCH & ENTERPRISE
633821A Digital DNA Nano Writer (DNA NanoFab)Leroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/L015668/1CHEM - 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
630101EVOPROGLeroy CroninEuropean Commission (EC)610730CHEM - CHEMISTRY
599451Microscale Chemically Reactive Electronic AgentsLeroy CroninEuropean Commission (EC)FP7 ICT MICRE318671CHEM - CHEMISTRY
685741SMARTPOM: Artificial-Intelligence Driven Discovery and Synthesis of Polyoxometalate ClustersLeroy CroninEuropean Research Council (ERC)670467CHEM - CHEMISTRY