Artificial intelligence exploration of unstable protocells leads to predictable properties and discovery of collective behavior

Points, L. J., Taylor, J. W., Grizou, J., Donkers, K. and Cronin, L. (2018) Artificial intelligence exploration of unstable protocells leads to predictable properties and discovery of collective behavior. Proceedings of the National Academy of Sciences of the United States of America, 115(5), pp. 885-890. (doi:10.1073/pnas.1711089115) (PMID:29339510) (PMCID:PMC5798325)

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Abstract

Protocell models are used to investigate how cells might have first assembled on Earth. Some, like oil-in-water droplets, can be seemingly simple models, while able to exhibit complex and unpredictable behaviors. How such simple oil-in-water systems can come together to yield complex and life-like behaviors remains a key question. Herein, we illustrate how the combination of automated experimentation and image processing, physicochemical analysis, and machine learning allows significant advances to be made in understanding the driving forces behind oil-in-water droplet behaviors. Utilizing >7,000 experiments collected using an autonomous robotic platform, we illustrate how smart automation cannot only help with exploration, optimization, and discovery of new behaviors, but can also be core to developing fundamental understanding of such systems. Using this process, we were able to relate droplet formulation to behavior via predicted physical properties, and to identify and predict more occurrences of a rare collective droplet behavior, droplet swarming. Proton NMR spectroscopic and qualitative pH methods enabled us to better understand oil dissolution, chemical change, phase transitions, and droplet and aqueous phase flows, illustrating the utility of the combination of smart-automation and traditional analytical chemistry techniques. We further extended our study for the simultaneous exploration of both the oil and aqueous phases using a robotic platform. Overall, this work shows that the combination of chemistry, robotics, and artificial intelligence enables discovery, prediction, and mechanistic understanding in ways that no one approach could achieve alone.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Taylor, Mr James Ward and Points, Mr Laurie and Cronin, Professor Leroy and Grizou, Dr Jonathan
Authors: Points, L. J., Taylor, J. W., Grizou, J., Donkers, K., and Cronin, L.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Proceedings of the National Academy of Sciences of the United States of America
Publisher:National Academy of Sciences
ISSN:0027-8424
ISSN (Online):1091-6490
Published Online:16 January 2018

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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
561223Plug'n Play Photosynthetic for Rubisco Independent FuelsLeroy CroninBiotechnology and Biological Sciences Research Council (BBSRC)BB/M011267/1CHEM - CHEMISTRY
630101EVOPROGLeroy CroninEuropean Commission (EC)610730CHEM - CHEMISTRY
685741SMARTPOM: Artificial-Intelligence Driven Discovery and Synthesis of Polyoxometalate ClustersLeroy CroninEuropean Research Council (ERC)670467CHEM - CHEMISTRY