Optimal search strategies for automated, robotic material discovery


   School of Electrical Engineering, Electronics and Computer Science

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Dr J Fearnley Prof Andy Cooper  Applications accepted all year round  Competition Funded PhD Project (European/UK Students Only)

About the Project

This position will remain open until a suitable candidate has been found.

New functional materials are central to society but they can be hard to find in the laboratory because of the astronomical search space that is defined by the available atomic and molecular building blocks. To address this, we have recently developed a unique mobile ‘robotic chemist’ that can search for new materials in an automated fashion. A video of our progress so far can be found here: https://youtu.be/ehjMBDFhZ5A

This new hardware raises interesting challenges in Data and Computer Sciences, for example, in defining the most effective search strategies, where the ‘best’ material will usually be the global minimum in a highly complex search space. There are also difficult questions about how much prior knowledge to incorporate in the search algorithms. As such, the aim of this PhD is to build the ‘brain’ that will power the robotic search hardware in the laboratory.

The project will utilize and improve over the state of the art techniques in Optimisation, Data Mining and Machine Learning, in particular, tools from Bayesian optimisation, Recommender Systems and Graphical Models will be applied.
The project forms part of the £10 M Leverhulme Research Centre for Functional Materials Design, and there will be multiple opportunities to interact with other members of that centre in a range of areas such as experimental chemistry, computational chemistry, robotics, algorithms, and artificial intelligence.

Environment: The studentship will be physically based in the Materials Innovation Factory (MIF), a new £82M research facility, and supervised Dr John Fearnley, Dr Vladimir Gusev, and Professor A. I. Cooper FRS (the MIF Academic Director). The studentship is funded by the Leverhulme Research Centre for Functional Materials Design, a £10 M, 10-year activity funded by the Leverhulme Trust.
Qualifications: Applications are welcomed from students with a 2:1 or higher master’s degree or equivalent in Computer Science/Mathematics. Good understanding of theory will be very helpful. Keen interest in applied research is a plus.

Informal enquiries should be addressed to John Fearnley
Please apply by completing the online postgraduate research application form.
Please ensure you quote the following reference on your application: LRCVG


Funding Notes

The award is primarily available to students resident in the UK/EU and will pay full tuition fees and a maintenance grant for 3.5years (£14,777 pa in 2018/19). Non-EU nationals are not eligible for this position and applications from non-EU candidates will not be considered unless you have your own funding.

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Project supervisors

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Career overview

Professor Andy Cooper graduated from the University of Nottingham in 1991 and obtained his Ph.D. there in 1994. Following his Ph.D., he held a 1851 Fellowship and a Royal Society NATO Fellowship at the University of North Carolina at Chapel Hill, USA, and subsequently a Ramsay Memorial Research Fellowship at the University of Cambridge. In 1999, he was appointed as a Royal Society University Research Fellow in Liverpool. In 2007, he became the founding Director of the Centre for Materials Discovery, which established a long-term strategic collaboration between Unilever and the University of Liverpool. He served as Head of Chemistry and then as the first Head of the School of Physical Sciences from 2007 to 2012, during which he was a member of the University Council. In 2017, he co-founded Porous Liquid Technologies, a spin-out company based on a new class of material, porous liquids, developed in the UK as part of an EPSRC-funded project. Professor Cooper led the initiative to establish the Materials Innovation Factory (MIF) through the UK Research Partnerships Infrastructure Fund and is its first Academic Director. He also directs the £10 million Leverhulme Centre for Functional Materials Design. His research interests encompass organic materials, supramolecular chemistry, and materials for energy production and molecular separation, supported by a strong technical interest in high-throughput methods and robotics. A central theme in his research is the integration of computational prediction and experimental work to discover new materials with significant properties.


Research interests

Professor Cooper''s research focuses on organic materials, supramolecular chemistry, and materials for energy production and molecular separation. His work is underpinned by a strong technical interest in high-throughput methods and robotics. A unifying theme in his research is the close fusion of computational prediction and experiment to discover new materials with step-change properties. This has involved close collaboration with Graeme Day, Professor of Chemical Modelling at the University of Southampton. Professor Cooper has been involved in significant projects, including the establishment of the Materials Innovation Factory and the Leverhulme Centre for Functional Materials Design, and has contributed to the invention of porous liquids as part of an EPSRC-funded project.

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