Research Associate in AI for Chemistry (NAT01774)

Imperial College London

Closing Date 22-Aug-2024

We are seeking a Research Associate to join our team as part of the AI for Chemistry (AIchemy) hub, specialising in multi-fidelity closed-loop Bayesian optimization of chemical experiments.

AIchemy, funded by the EPSRC, is a research hub dedicated to advancing artificial intelligence (AI) and machine learning (ML) in the field of chemistry. AIchemy aims to develop new AI approaches and promote their adoption within the chemistry community. The hub unites AI researchers from various subdisciplines including computer science and both experimental and computational chemists, fostering connectivity, training, networking, and state-of-the-art research.

This position offers an exciting opportunity to design and implement novel algorithms in Bayesian optimisation for chemical experiments while collaborating with the larger team at Imperial College London and across the UK-wide AIchemy hub to collectively advance AI in chemistry. You will also become an affiliate member of I-X, Imperial’s initiative in AI for Science that is co-located adjacent to Chemistry on Imperial College London’s White City Campus.

You will co-develop the project in partnership with experimental chemists and machine-learning academics across the Departments of Chemistry, Chemical Engineering, and Computing. This position provides academic freedom and will leverage the deep science base of Imperial College London, the University of Liverpool, other UK academics, and industrial partners, including self-driving labs and high-throughput synthesis and analysis setups, enabling you to make a significant contribution to the field. You will join a cohort of computational and experimental researchers, technicians, and software engineers working at the AI/Chemistry interface and a thriving community of events and initiatives that you can take a role in shaping.

This role is supported by AI Futures Grants, a UK Government scheme designed to help the next generation of AI leaders meet the costs of relocating to the UK. AI Futures Grants provide financial support to reimburse relocation costs such as visa fees, the immigration health surcharge and travel/subsistence expenses. Successful candidates for this role may be able to get up to £10,000 to meet relocations costs, subject to terms and conditions.

What you would be doing

  • Implement and develop methodologies for multi-fidelity closed-loop Bayesian optimisation of chemical experiments.
  • Potentially incorporate physics-based models for reaction mechanism discovery.
  • Collaborate and cooperate with other research staff and industrial partners of AIchemy and other AI for Science projects funded by the UK EPSRC.
  • Act as the representative for Imperial College London in meetings, conference calls and present research at conferences, workshops, and open days, and publish research results in journals.
  • Assist in the supervision of undergraduate and postgraduate research students and research assistants as required.
  • Take initiative in the planning of research, co-developing your project with a range of academic mentors.
  • Develop and maintain open-source software together with other group members.

What we are looking for

  • Hold, or be near completion of, a PhD in Chemistry or Computer Science or a closely related discipline, or equivalent research, industrial or commercial experience
  • Working knowledge in state-of-the-art machine learning methods, ideally for use in the chemical sciences.
  • Practical experience in state-of-the-art techniques in AI for chemistry, such as Bayesian optimisation and graph neural networks.
  • Development experience of machine learning algorithms and model development.
  • To apply for this position, you must have a proven strong publication track record in machine learning, computational chemistry, process systems engineering, or a closely related discipline.

Desirable requirements

  • Experience in dealing with multidisciplinary experimental and computational collaborators.
  • Current knowledge in computational chemistry, physics, or materials science.

What we can offer you

  • The opportunity to continue your career at a world-leading institution
  • Sector-leading salary and remuneration package (including 39 days off a year)

Further information

This is a full time, fixed term position for two years. You will be based at White City Campus.

Due to funding constraints for this role, we can offer salary range only at £46,593 – £50,305 per annum. However, you will be eligible for incremental raises as per our standard pay scale for this grade.

*Candidates who have not yet been officially awarded their PhD will be appointed as Research Assistant within the salary range £41,694 – £44,888 per annum.

Should you require any further details on the role please contact: Prof. Kim Jelfs – k.jelfs@imperial.ac.uk

Available documents

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