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 |
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Status: | Published |
Refereed: | Yes |
Glasgow Author(s) Enlighten ID: | Xuan, Mr Weimin and Hosni, Mr Zied and Moiras, Professor Haralampos and Grizou, Dr Jonathan and Long, Dr Deliang and DUROS, Wasilios and Cronin, Professor Lee |
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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