Research Associate for AI for Chemistry

Location: White City Campus

About the role:

The EPSRC has funded an International Centre to Centre grant for AIchemy (EPSRC AI for Chemistry hub) to collaborate internationally to explore chemical optimisation accelerated by automation and artificial intelligence (AI). AIchemy seeks to both develop new AI approaches and to uptake AI into the chemistry community. The Hub brings together AI researchers from many subdisciplines and both experimental and computational chemists.

This is an exciting opportunity to design and implement novel optimisation technologies in collaboration with a wide range of academic and industrial partners across Imperial College London, the University of Liverpool, and our international partner the Acceleration Consortium, based at the University of Toronto. The Research Associate will work on projects coordinated between both experimental chemistry and machine learning academics. The project will be computational in nature, but the post-holder will work together with researchers across a range of automated chemical facilities (at DigiFAB at Imperial and the Materials Innovation Factory in Liverpool) and our international partner.

What you would be doing:

You will:

• Develop new approaches for the accelerated discovery of promising molecules and materials that have the potential to be synthesised by experimental collaborators.
• Apply and develop machine learning methods, Bayesian optimisation strategies for the successful prediction of a range of chemical systems.
• Using existent in-house software, automate computational chemistry simulations to produce lower-fidelity data to the optimisation algorithms.

What we are looking for:

• Current knowledge in computer science or computational chemistry, physics, or materials science.
• Current knowledge in AI, ideally for use in the chemical sciences.
• Practical experience in state-of-the-art optimisation algorithms.
• Experience of dealing with multidisciplinary experimental and computational collaborators.
• Practical experience within a research environment and publications in relevant and refereed journals.

What we can offer you:

• The chance to join the AIchemy Hub, a multidisciplinary team working at the forefront of AI in Chemistry.
• The opportunity to continue your career at a world-leading institution and be part of our mission to continue science for humanity.
• Grow your career: gain access to Imperial’s sector-leading dedicated career support for researchers as well as opportunities for promotion and progression.
• Sector-leading salary and remuneration package (including 41 days off a year and generous pension schemes).
• Be part of a diverse, inclusive and collaborative work culture with various staff networks and resources to support your personal and professional wellbeing.

Further Information

This is a full-time post (35 hours per week).

Candidates who have not yet been officially awarded their PhD will be appointed as a Research Assistant.

This role is for a fixed-term contract for 36 months. The expected start date is June 2026, or as soon as possible thereafter.

You will be based at Imperial’s White City Campus, with some time spent at South Kensington Campus, as required for the delivery of the research.

If you require any further details about the role, please contact:

Prof. Kim Jelfs k.jelfs@imperial.ac.uk or Prof. Ruth Misener r.misener@imperial.ac.uk.

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