Research Fellow, Machine Learning in Computational Chemistry

  • University of Warwick
  • University of Warwick, Coventry, UK
  • 09/05/2022
Full time Data Science Machine Learning Business Intelligence Statistics Biostatistics

Job Description

Job details

£31,406 - £40,927 a year
Job type
Fixed term contract

Full Job Description

Fixed-term contract for up to 12 months with funding currently fixed to end by 30 September 2023, 1.0 FTE.
We are looking for a postdoctoral researcher to join a project on “Machine learning of electronic structure for quantum dynamics at surfaces” in the group of Dr. Reinhard Maurer in the Department of Chemistry at the University of Warwick. In this role you will work on a curiosity-driven project towards developing novel machine learning representations of electronic structure to enable hitherto unfeasible quantum dynamics simulations. By combining machine-learning methods, nonadiabatic dynamics methods, and Density Functional Theory, the project will develop a first principles-based simulation framework for the description of light and electron-driven reaction dynamics in heterogeneous catalysis and photocatalysis.
The project takes place in a large and vibrant interdisciplinary research group and will provide you with space and resources for your personal career and profile development. Combining method development, application to real-world problems, and collaboration with experimental groups. Your project will complement ongoing work by other members in the group working towards common goals. The initial contract is for up to 12 months with the possibility of an extension to a duration of 36 months.
Who we are: In the Maurer group at Warwick (, we aim to develop computational simulation methodology to study quantum phenomena at surfaces with applications ranging from plasmonic catalysis, to nanotechnology, and electrochemistry. Our goal is to combine electronic structure theory, molecular and quantum dynamics methodology, and machine learning methods to achieve an accurate yet computationally feasible description of complex phenomena at solid/gas and solid/liquid interfaces. The current 17 members of the group come from diverse backgrounds in chemistry, mathematics, and physics, and foster a collaborative and supportive work environment. The group is one of seven computational chemistry groups and part of an interdepartmental computational materials research community spanning the Chemistry, Physics, and Engineering departments.
Who you are: You might have a background in computational chemistry, theoretical condensed matter physics, computer science, or a similar field. You love working on hard problems that live at the boundary of theoretical method and computational software development. You enjoy working in a team where you contribute your expertise and skill set to deliver an ambitious research vision and where you can contribute to the training of PhD and Master’s students. You are excited about opportunities to communicate with international collaborators across disciplinary and cultural boundaries.
If you have not yet been awarded your PhD but are near submission or have recently submitted your PhD, any offers of employment will be made as a Research Assistant on level 5 of the University grade structure (£30,497). Upon successful award of your PhD and evidence of this fact, you will be promoted to Research Fellow on the first point of the level 6 of the University grade structure (£31,406).
Interviews expected to take place week commencing 23rd of May 2022.

Job Description

The post holder will undertake research to support the work of the research group and the department, develop and enhance its reputation, both internally and externally. Work with project members in the successful execution of the project and fulfil other duties commensurate with the nature, level of responsibility, and grading of this post.

1. Conduct individual and collaborative research projects.
2. Write up research work for publication.
3. Continually update own knowledge and understanding in the field or specialism and translate knowledge of advances in the subject area into research activity.
4. May contribute to preparing proposals and applications to external bodies, e.g. for funding and contractual purposes, to support a developing research agenda.
5. May present information on research progress and outcomes to bodies supervising research, e.g. steering groups.
6. Present complex information (orally and in writing) and material of relevant research results at both national and international academic meetings.
7. Contribute to the research environment within the Maurer research group by supporting students and by engaging in regular group activities, such as group meetings and journal clubs.
8. Assist in the supervision of student projects and the development of student’s research skills.
9. Support departmental teaching efforts at an appropriate level.
10. To act with professionalism at all times and show respect to their colleagues and to understand and adhere to the University's value of dignity at work; they are also expected to work collegially and to support all the teams with which they have contact in achieving the University's objectives.
11. Any other duties commensurate with the grade and level of responsibility of this post, for which the post holder has the necessary experience and/or training.