Anglia Ruskin University ARU Featured PhD Programmes
Anglia Ruskin University ARU Featured PhD Programmes

Balancing Physical and Machine Learning models in Materials Discovery

Department of Chemistry

Liverpool United Kingdom Applied Mathematics Computational Chemistry Data Analysis Computer Science Mathematics

About the Project

The PhD position is funded by the Leverhulme Centre for Functional Materials Design at the University of Liverpool via the Leverhulme Trust. The centre aims to bring together chemical knowledge with state-of-the-art computer science and automated technologies to develop a new approach to revolutionize the design of functional materials at the atomic scale.

Machine learning is now an integral part of materials discovery but its relationship with more established modelling approaches based on classical and quantum simulations and the underlying physical principles are not well developed. This PhD project will explore the possibility of integrating physical models with machine learning models in the area of materials discovery. One objective is to construct machine learning models that are constrained or informed by physical laws and are therefore suitable for the prediction of novel materials substantially different that the known ones. The project will consider real world problems of immediate technological relevance among those investigated within the Materials Innovation Factory in Liverpool and including, for example, energy storage materials, molecular photocatalysis, polymeric and composite materials.

The project will be supervised by Prof. Alessandro Troisi and it is suitable for students with degrees in chemistry, physics, materials science and related subjects. Interests in the more quantitative aspects of the disciplines and specifically data analysis is essential. The applicants must have direct experience with computational or theoretical research, e.g. an undergraduate research project or summer placement

Further information on the research group can be found at The project will be based at the Materials Innovation Factory a new institute devoted to innovative approaches to materials discovery ( It is recommended to make informal enquires to Prof. Troisi before applying. Please include your CV on your first contact and a brief explanation of your interest in the research area of this studentship

Then after which you can apply via: Please quote reference CCPR012 in the funding section of the online application form.

For any enquiries please contact Prof. Alessandro Troisi on:

Funding Notes

The award is primarily available to UK students and will pay full tuition fees and a maintenance grant for 42 months (£15,609 for 2021/2022). EU and non-EU students are eligible to apply but would need to have their own funding to cover the difference between the UK and international tuition fees. Please refer to our Fees and Funding webpage View Website. EU students starting before 1st October 2021 may be eligible for the reduced UK fee rate.

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