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Research Associate in Machine Learning and Reaction Modelling (fixed term)

University of Bath - Chemistry

Location: Bath
Salary: £34,304 to £40,927 per annum (grade 7)
Hours: Full Time
Contract Type: Fixed-Term/Contract
Placed On: 5th October 2021
Closes: 1st November 2021
Job Ref: CC8738

We have an exciting opportunity funded by the EPSRC to work on the development of new synthesis prediction tools. You will join the Grayson group in the Department of Chemistry to develop fast, accurate and mechanism-based reactivity prediction models by combining machine learning with reaction modelling for applications in organic synthesis, covalent drug design and toxicology. To demonstrate their broad applicability, you will then apply the models to rationalising experimental reactivity data of organic and biological reactions for which the use of traditional modelling approaches would be prohibitively slow.

As a Research Associate, you will:

  • Gain experience in the use of machine learning and reaction modelling in organic synthesis, covalent drug design and toxicology.
  • Perform both individual and collaborative research projects.
  • Write up research results for publication in scientific journals.
  • Disseminate your work through presentations at national and international conferences.
  • Help lead the research of our enthusiastic group of researchers.
  • Work with the group to develop new ideas and contribute to grant applications.
  • Have the opportunity to be the day-to-day supervisor of undergraduate and/or postgraduate research students.

Qualifications and experience

We are looking for a highly motivated individual to join our group. You must hold a PhD (or be close to finishing one) in computational chemistry or a related discipline and should have experience in coding (any language). You should also have experience of scientific writing and experience in machine learning and/or reaction modelling is highly desirable. Please include a CV with your application.  


This position is fixed-term for a period of up to 2 years.

We welcome informal enquiries about the position. Please get in touch with Dr Matthew Grayson ( if you have any questions, however, please submit your application, along with a copy of your CV, via the University website.

The Department of Chemistry is internationally renowned, with 98% of our research rated as either world-leading or internationally excellent in the most recent REF exercise. We offer a well-equipped and supportive department that provides an excellent environment for teaching, learning, and research.

The Department and the University are committed to providing a supportive and inclusive working environment. The Department currently holds an Athena SWAN Silver Award and we are working to further improve equality, diversity and inclusivity within the Department. We invite applications from candidates irrespective of their gender, age, disability, ethnicity, sexual orientation, or religious beliefs. We particularly welcome applications from women and other under-represented groups.

What we can offer you:

Our campus is surrounded by beautiful countryside, and the City of Bath with its historic charm and social activity only a short distance away creates an excellent environment in which to work. 

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