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Machine Learning Senior Software Developer

STFC - The Science and Technology Facilities Council - Scientific Computing

Hours: Full time or Part time (minimum 28 hours per week)

Benefits: 30 days holiday + 8 bank holidays + 2.5 privilege days + exceptional average salary pension + Christmas shut down + excellent work life balance

Contract Type: Fixed Term 36 months  

Location: Science and Technology Facilities Council, Rutherford Appleton Laboratory, Oxford / Daresbury Laboratory, Warrington

We have a great opportunity for a Senior Software Developer to join the Scientific Computing Department (SCD) of STFC-UKRI and develop new applications of machine learning at the collaborate with materials science. Researchers from universities and from industry use STFC-UKRI for a very wide range of scientific applications ranging from revealing ancient fossils and improving battery technology, to characterising materials, to understanding the impact of climate change. In this position, you will have the opportunity to co-design and deliver innovating work alongside leading researchers at the forefront of machine learning and modelling. 

About the role 

The post sits within the recently EPSRC-funded Goldilocks project [1], with an initial period of 36 months with the possibility of extension based on mutual agreement. 

Goldilocks aims to develop, validate and disseminate large language models to help researchers to prepare optimal input files for various electronic structure computational tasks, reducing the time needed to get meaningful simulations running and hence reducing the human and computational time overheads as well as energy cost of computational materials science research. The project is a collaboration between the Computational Materials and Molecular Science and SciML Themes at the Scientific Computing Department. 

A central tenet of the initiative is knowledge exchange and collaborative, open-source software development. You will attend regular meetings with the other researchers and software engineers within STFC and UK universities and present your work at large community meetings as well as national and international conferences. The successful applicant will be applying and developing novel, state-of-the-art machine learning (ML) and data analysis techniques to analyse Density Functional Theory input and outputs for a variety of materials classes and simulation types with the view of advancing their accuracy, reproducibility and sustainability in the longer term. You will also interact with other related and relevant initiatives active at SCD, starting but not limited to CoSeC (, the Ada Lovelace Centre (ALC (, and the Physical Science Database Infrastructure (PSDI (

We are looking for people with: 

  • A PhD (or equivalent experience) in machine learning 
  • Experience in machine learning or Bayesian methods. Including an experience in using one or more machine learning frameworks, especially related to large language models and their fine tuning. 
  • Evidence of modern software engineering experience & experience in using high performance or Al computing systems 
  • Solid knowledge of Python 
  • Awareness of software engineering principles, with regard to robustness, portability, and usability. 
  • Experience with using and developing open source machine learning frameworks, e.g pytorch 
  • Working knowledge of database technologies is an advantage 
  • Evidence of teamwork experience, good written communication skills as exemplified by technical reports, peer reviewed papers and/or similar material (e.g. a dissertation as part of a postgraduate degree) 
  • Within the selection processes, you will also be asked to provide a relevant sample of code that you have written. 

The Scientific Computing Department of STFC has an excellent track record in high end computing, scientific software development and related research. The group has access to a number of STFC HPC platforms, as well as access to the ARCHER2 national supercomputer and some Tier 2 HPC centres. 

For informal enquiries about the positions, please contact Alin Marin Elena,, Gilberto Teobaldi and Juan Bicarregui 

Employee Benefits

  • We are offering a fixed term position with a whole host of benefits including:
  • 30 days holiday (in addition to 10.5 bank holidays, Christmas shut down and privilege days).
  • Flexible working hours.
  • An excellent average salary pension scheme.
  • Employee shopping/travel discounts.

We are committed to a diverse and inclusive workforce. We are invested in creating an environment that is welcoming and supportive of all, to help us achieve the highest possible standards in our work and organisation together. In this regard, we encourage applications from under-represented groups.

We ask some of the biggest questions in the universe, to answer some of the biggest challenges in the world. Together, our scientists, technologists, engineers and business support team explore the unknown across every field you could think of. 

What could you achieve with the world-leading facilities and experts of one of Europe's largest research organisations by your side? Join us and discover what’s possible.

About The Science and Technology Facilities Council (STFC)

As one of Europe’s largest research organisations, we ask the biggest questions in the universe to find answers that change the world around us. We seek understanding. We’re proud of the impact we make. And we’re committed to helping build a globally competitive, knowledge-based UK economy. Being part of all this means contributing to work that pushes boundaries and creates possibilities. You’ll work with, and learn from, true experts. Whatever your role, you’ll be free to question, and encouraged to share ideas. And, in a positive and supportive culture, you’ll discover just what a difference you can make when you’re equipped and inspired to excel.

We’re a place where curious minds thrive. Not bound by profit, we explore ideas that others don’t, ask questions that others won’t, and discover answers that others are not equipped to find. And, alongside Mars landings and black holes, we also explore diverse, international projects in everything from science and engineering to computing and technology. Whether it’s at the cutting edge or behind the scenes, our work is intellectually challenging. It’s very often ground-breaking.  And it’s endlessly, irresistibly fascinating.

For more information about STFC please visit 

You can also visit our careers site 

About UK Research Innovation (UKRI) 

UKRI is an organisation that brings together the seven disciplinary research councils, Research England and Innovate UK. Together, we build an independent organisation with a strong voice and vision ensuring the UK maintains its world-leading position in research and innovation. 

Supporting some of the world’s most exciting and challenging research projects, we develop and operate some of the most remarkable scientific facilities in the world. We are pushing the frontiers of human knowledge through fundamental research and delivering benefits for UK society and the economy through world-class research, skills and business-led innovation. 

More information can be found at  

Choosing to come to work at UKRI means that you will have access to a whole host of benefits from a defined benefit pension scheme, excellent holiday entitlement, access to employee shopping/travel discounts and salary sacrifice cycle to work scheme.  For more details, visit benefits of working for UKRI.

The role holder will be required to have the appropriate level of security screening/vetting required for the role.  UKRI reserves the right to run or re-run security clearance as required during the course of employment.

How we support EDI in the workforce 

At UKRI, we believe that everyone has a right to be treated with dignity and respect, and to be provided with equal opportunities to thrive and succeed in an environment that enables them to do so. We also value diversity of thought and experience within inclusive groups, organisations and the wider community. For further information, please visit ‘How we support EDI in the workforce’

Disability Confident Employer

As users of the disability confident scheme, we guarantee to interview all disabled applicants who meet the minimum criteria for the vacancy/ies. We will ensure that individuals with disabilities are provided reasonable accommodation to participate in the job application or interview process, to perform essential job functions, and to receive other benefits and privileges of employment. Please contact us to request accommodation. 
How to apply

Online applications only preferred for this role. Please submit a CV and covering letter which clearly outlines how you fulfil the criteria specified along with your motivation for UKRI and the role. Ensure that the job reference number is included in the filename description of each document uploaded. Note that failure to address the above criteria or submit an application without a covering letter may result in the application not being considered. Assessment will only be based upon the content of your submitted covering letter and CV and not the ‘experience’ section of the application. 

UKRI seeks to ensure it creates and maintains a system of openness, fairness and inclusion – a collaborative, trusted environment, which is attractive to and accessible to everyone who is interested in developing their career with us. 

Location: Didcot, Warrington
Salary: £48,802 to £53,682
Hours: Full Time, Part Time
Contract Type: Fixed-Term/Contract
Placed On: 10th May 2024
Closes: 5th June 2024
Job Ref: 240000GS
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