Dr Jonathan Smith 

Business Development Manager, STFC, Hartree

Could you briefly describe your background and scientific studies?

I received a master’s degree in physics, and throughout my studies I was always conscious of wanting to apply those skills to something with real-world value. Following my degree, I transitioned to e2v (now Teledyne e2v), where I focussed on engineering amplifiers for satellite communications. But after working in an industrial environment for roughly five years, I got itchy feet and decided to go back and get my PhD. Here, I worked closely with STFC staff on particle accelerator design. On completion of my doctorate I made the jump to Tech‑X UK Ltd, a company that brought together two things I had been interested in my whole career to date: computational electromagnetics and high-performance computing. However, after nearly ten years I was looking for a change. I had been transitioning away from a purely technical role and increasingly into business development while at Tech‑X, and this made my move to STFC Hartree Centre, becoming Business Development Manager in March of 2019, an apt switch. 

This theme of high-performance computing has carried throughout my career and scientific studies. I have always been interested in computers making intelligent decisions – bringing artificial intelligence (AI), big data and high-performance computing (HPC) together to solve productivity challenges. There is really only one place in the UK that does that at scale really nicely – and that’s the Hartree Centre.

What does your work at STFC Hartree Centre involve?

It’s best to frame this in terms of Hartree Centre’s role in the UK ecosystem, which is to enable businesses to adopt advanced digital technologies. Through events, various trade organisations and networking, I help them to first understand the potential of adopting cutting edge developments in these technologies. These include HPC, AI, machine learning and big-data technology, which are all ready for exploitation.

My role in this is starting a discussion with businesses to see what challenges they may be facing, and to determine if advanced digital technologies can help to improve their business in some way. That could be increasing productivity through improved use of cloud resources, using intelligent decision making within their processes or AI for forecasting production issues. In essence, my day-to-day role is networking with companies, talking to people about what’s going on in their business, and helping them to scope solutions that the dedicated technical teams at the Hartree Centre can deliver. 

What role does the STFC Hartree centre play in the materials chemistry industry? 

STFC Hartree Centre is able to fill a sector need, allowing for the targeting and optimisation of molecules, compositions or formulations within the materials chemistry industry. We develop software that enables people to perform experiments in silico; these are experiments that would otherwise require a lot of expensive and time-consuming lab testing. This ability to automate and predict properties of materials or formulations has far reaching performance benefits for people in a number of areas. By using predictive technologies to sweep over a large parameter space, the best collection of properties for a given composition of ingredients can be determined; in the first instance, this allows for intelligent down-selection to a much smaller number of candidate recipes or sets of ingredients. Essentially, the Hartree Centre is able to use HPC to run calculations in a shorter timeframe to speed up the process of developing new formulations, or fix the problems in existing ones. This helps companies minimise time to market, while reducing time and resources that might otherwise be wasted on experiments that don’t work.

A great recent example of this is presented in a case study from the pharmaceutical sector, which is different from the materials chemistry industry but closely related, in that it brings together data science with multiple scientific disciplines to accelerate innovation. Hartree Centre researchers worked with AstraZeneca to accelerate lead optimisation, providing insights on a new class of drugs with the potential to reduce costs and increase productivity.

More information on the case study mentioned in the interview can be found here: https://​stfc​.ukri​.org/​a​b​o​u​t​-​u​s​/​o​u​r​-​i​m​p​a​c​t​s​-​a​c​h​i​e​v​e​m​e​n​t​s​/​c​a​s​e​-​s​t​u​d​i​e​s​/​s​i​m​u​l​a​t​i​o​n​-​a​n​d​-​m​a​c​h​i​n​e​-​l​e​a​r​n​i​n​g​-​f​o​r​-​f​u​t​u​r​e​-​m​e​d​i​cine/

How do you work with KCMC in the materials chemistry space? What do you enjoy most about this?

All of KCMC’s partners have complimentary offers and provide different specialisms. At STFC Hartree Centre we specialise in the development of computational tools that can predict important properties of materials – taking existing tools and making them go faster or work better – particularly when applied to real-world challenges. 

I particularly enjoy creating partnerships with industry to understand and realise their needs, a key role and skill of KCMC. By working together with KCMC’s varied partners we can deliver positive outcomes that are more than the sum of the individual partner’s contributions.

Are there any materials chemistry projects underway between STFC Hartree Centre and KCMC that you are excited about?

With support from KCMC, we are currently collaborating with the University of Liverpool and NSG Pilkington, world leaders in the manufacture of glass and glazing solutions. Together we are working to fuse materials chemistry knowledge with high performance computing to highlight the opportunity for digital approaches and to tackle problems across their global business. As a result of this collaboration, NSG Pilkington has begun to embed new, faster, computational methods into its R&D teams, creating new opportunities for product development through innovative materials chemistry research.

Aside from that collaboration, due to the nature of our work, most of the other projects we are working on are protected under non-disclosure agreements. However, we have additionally collaborated with KCMC on networking events. In particular, it was a pleasure working with KCMC and KTN on the Going Digital workshop, also covered in this newsletter. 

We see plenty more opportunities for future projects utilising our supercomputing power, expertise in speeding up software, and projects involving our in-house computational chemistry team. Increasingly, I see us offering the data driven piece of a multi-partner project, leveraging our expertise in data science and AI to deliver new insights.

+44 (0) 7751 400029 Contact
Dr Jonathan Smith