Kate Royse, Director of the Hartree Centre, spoke with The Innovation Platform Editor Maddie Hall, to discuss the Centre’s innovative work, collaborative projects, and the broader implications of its role in fostering digital transformation
The Hartree centre plays a pivotal role in advancing high-performance computing and digital technologies in the UK. With a commitment to addressing complex challenges through advanced computational techniques, the Centre is shaping a technology-driven future. It leverages artificial intelligence (AI) and data science to enhance processes, improve patient care within the NHS, and accelerate research and development cycles.
The Innovation Platform Editor, Maddie Hall, spoke with Kate Royse, Director of The Hartree Centre, to delve into the Centre’s innovative work, collaborative projects, and to explore the broader implications of the Centre’s role in fostering digital transformation.
Can you provide an overview of the Hartree Centre and its role in advancing high-performance computing?
The Hartree Centre was established in 2012 to enhance productivity, innovation and economic growth in the UK through computing and other digital technologies. We help UK businesses and public sector organisations to explore and adopt not only high-performance computing, but also data science, cloud, quantum computing and AI technologies. The computing landscape develops at a rapid rate, so our portfolio of technologies and expertise is always evolving. We have to stay at the cutting edge of experimental digital technologies in order to advise and assist other organisations in their own adoption and integration.
The Hartree Centre is part of the Science and Technology Facilities Council (STFC) and UK Research and Innovation (UKRI), building on a wealth of established scientific heritage and a network of international expertise.
The Hartree Centre is translating high-performance computing into real-world applications. One notable example is its collaboration with Alder Hey to address challenges within the NHS. Could you elaborate on this project, the specific challenges it aims to solve, and the progress made so far?
Our most recent project with Alder Hey Children’s Hospital is exploring how advanced digital technologies can transform staff scheduling for the NHS. The goal of the project is to develop AI solutions that ease complex rota planning and reduce clinician time spent on administrative tasks, so they have more time with patients. This would also support overall staff wellbeing, strengthen workforce planning and improve operational efficiency without compromising patient care.
We’ve had a longstanding collaboration with Alder Hey Children’s NHS Foundation Trust for over seven years now, and in that time have worked on various digital innovation projects – from alleviating anxiety for young patients through a friendly chatbot app to keeping staff informed of the latest developments during the COVID-19 pandemic.
In partnership with Swansea University, what advancements is the Hartree Centre making in the field of solar cell materials discovery using AI? Could you explain the Helios framework and discuss its potential benefits?
We’ve been working with Swansea University through the Hartree National Centre for Digital Innovation (HNCDI) programme to develop an AI pipeline that could accelerate next-generation solar cell discovery. This new approach is exciting because it has the potential to shorten R&D cycles, reduce waste, and support sustainable innovation in photovoltaic materials. Traditionally, the discovery of improved materials for high-performance organic solar cells has relied on slow and expensive experimental trial-and-error approaches. Our team developed the Helios framework, which combines molecular structure data with solar cell device measurements. It uses deep learning to predict power conversion efficiency and narrow down a list of promising materials for experimental validation. By enabling the rapid virtual screening of candidate materials, we can dramatically reduce the number of experiments needed to identify high-performing combinations.
Can you outline any other notable projects or initiatives that the Hartree Centre is currently working on in the realm of high-performance computing?
One of our key partnerships at the moment is our Fusion Computing Lab with the UK Atomic Energy Authority (UKAEA), which is aiming to build a digital twin of a fusion energy device to help make commercial fusion a reality. Our expertise in supercomputing, AI and data science, combined with UKAEA’s domain knowledge in fusion energy, is accelerating digital-first design solutions that will reduce the need for costly, time-intensive real-world prototyping. We’re partnering with pioneering SMEs, universities, and engineering specialists to deliver and commercialise fusion.
We also work with the Met Office to develop their weather forecasting and climate prediction models, something we’ve been involved in for over ten years. Travel disruption caused by severe winter weather experienced in the UK can cost the economy hundreds of millions of pounds per day, so making these models as accurate and efficient as possible has a huge impact on both the economy and on people’s everyday lives.
The Hartree Centre is committed to pushing the boundaries of quantum technologies. What specific advancements in quantum technology is the Hartree Centre focusing on, and how do you envision these developments impacting various industries in the near future?
Our work in quantum computing is focused on helping industry to become ‘quantum ready’ by integrating quantum computing with existing HPC systems through hybrid workflows, software tools and large-scale simulation. In the future, this could help sectors such as pharmaceuticals, healthcare, energy and advanced materials tackle complex problems more effectively as quantum technologies mature.
For example, we recently partnered with E.ON and IBM to explore the feasibility of applying quantum computing to optimise energy source and demand pairings for smarter energy distribution – specifically to balance local energy supply and demand. Long term, this approach could enable a shift from rigid centralised systems to intelligent, adaptive networks that maximise energy efficiency and build national resilience.
One example of your work in quantum is your simulation in collaboration with IBM and the National Physical Laboratory. How does the hybrid approach of combining classical supercomputing with quantum resources improve the simulation of complex materials compared to traditional computing methods?
We expect quantum computers to excel at simulating how materials respond to sudden environmental changes – for example, a magnetic field shift or rapid cooling – by directly representing how particles behave according to quantum physics. Preparing the initial quantum state, however, often consumes so much of the quantum computer’s limited resources that little capacity remains for the actual simulation. This creates a bottleneck which limits its simulation ability, a little like using up most of your fuel just to reach the starting line of a race.
For many materials science simulations, the initial entangled quantum state, or ‘starting line’, requires such deep quantum circuits that only the simplest, shortest simulations can follow. This has severely limited the complexity of quantum materials that researchers can study on pre-fault-tolerant quantum hardware.
Working with IBM and the National Physical Laboratory, our team found that hybrid quantum-classical approaches offer the best of both worlds by using classical supercomputing to dramatically reduce the quantum resources needed for state preparation.
The approach works because many of these initial quantum states can be efficiently represented on classical computers using tensor networks. Tensor networks are a way to approximate quantum systems which otherwise require huge amounts of data by connecting many small blocks of information instead of storing one massive object. By using classical computation to discover ‘shortcut’ quantum circuits, we preserve the quantum hardware’s capacity for where it matters: simulating the most complex dynamics.
Could you elaborate on the significance of the Mary Coombs supercomputer? What capabilities does it bring to the Hartree Centre?
Our Mary Coombs supercomputer will continue to provide UK businesses and the public sector with the computing power needed to turn ambitious ideas into real-world solutions, from drug discovery to climate research. Mary Coombs is GPU-based, designed for AI workloads, advanced visualisation, and processing vast and complex datasets faster and more efficiently than ever before.
It’s important for us to regularly renew our digital infrastructure in line with international rates of advancement in digital technologies. To this end, Mary Coombs delivers ten times the performance of its predecessor, Scafell Pike, all while being more energy efficient.
A 24.41 petaflop system, the supercomputer can perform 24.41 quadrillion floating-point calculations per second. For context, carrying out one calculation per second would take nearly 773 million years to achieve the same number.
The system is named in honour of Mary Coombs, the UK’s first woman commercial programmer, which represents the Hartree Centre’s mission to make supercomputing (and associated digital technologies) accessible and adoptable for UK industry.
The supercomputer is located at STFC’s Daresbury Laboratory, so it is considered a significant national asset for the Liverpool City Region too, strengthening the North West’s position as a hub for advanced technology, digital skills and high-value jobs.
What are the challenges or limitations of current high-performance computing technologies, and how is the Hartree Centre addressing these?
Just gaining access to HPC resources can be a challenge for many businesses and organisations due to financial limitations and knowledge barriers. That’s the exact challenge we aim to address as a centre. Our primary mission is enabling UK organisations to try out and adopt HPC technologies more easily, enhance their productivity, improve competitiveness and reap the economic benefits.
Hardware such as GPUs and the supporting infrastructure are expensive to acquire, run and maintain, so offering HPC through our Platform-as-a-Service – alongside access to computational and data experts to demystify the technologies – removes the cost and knowledge barriers for businesses.
Due to the technical complexity of high-performance computing systems, addressing information security issues can also be very challenging. At the Hartree Centre, we address this by operating a management system that has been independently certified to ISO 9001+27001 standards.
What future trends do you foresee in high-performance computing?
There is a big appetite internationally and within the UK to continue to develop and reap the economic benefits of quantum computing. You only need to look at the recent UK government announcement of £2bn to establish the UK as a world leader in quantum innovation, which states the UK’s goal to become first country in the world to commit to making and deploying quantum computers at scale by the early 2030s, and usher in a new era for computing which could add £200bn to the economy by 2045.
We’re also seeing society-wide shifts in how people and organisations are using AI, as it becomes more accessible and gains widespread adoption. This means we are likely to continue seeing economic shifts as industries and individual organisations decide how they will adopt, integrate and/or limit AI more comprehensively. This is alongside an increasing pressure to develop ethical and socially responsible policy, regulations and guidance around AI to prevent potential unintended consequences.
Though guidance and regulations in areas such as AI can sometimes struggle to ‘catch up’ with the latest technological advancements, our team at the Hartree Centre are incredibly keen to participate in these discussions with relevant stakeholders, input into Government policy where appropriate, and apply due concern for ethical and social responsibility to the best of our ability when working on our funded programmes and industry projects at the Hartree Centre.
