STFC Scientific Computing

Four of our fantastic graduates recently had the incredible opportunity to visit CERN for the Inverted CERN School of Computing. Harriet Jones, one of these lucky graduates, shares her thoughts on the experience: “The school consists of a combination of lectures and hands-on exercises, given by former CERN School of Computing students. It was attended in person by over 35 students and Early Career Researchers from across Europe, while many more joined the lectures remotely. George C. and Elizabeth Mamchits, who both recently completed the STFC Scientific Computing Graduate Programme and are now Research Software Engineers in CCP-EM and DAFNI: Data & Analytics Facility for National Infrastructure respectively, both attended as lecturers. George’s talk was titled “Web for the win! A crash course in building web apps” and covered the fundamentals needed for platform-agnostic interfaces. Elizabeth spoke on “Automate All the Things: CI/CD for the Bold and the Brave”, providing a practical, in-depth look at modern CI/CD (Continuous Integration and Continuous Deployment) best practices within GitLab and GitHub environments. Both also presented highly engaging exercises, which were very well received. Bhumika Mistry (AI for Science) and myself attended as students of the school, and we agreed that we were quite overwhelmed with the sheer quality and quantity of the learning material available! As well as the wonderful academic experience, we were also treated to a tour of the Antimatter Factory and the CERN Data Centre, and a networking dinner in the CERN restaurant with a beautiful view of the mountains – neither Rutherford Appleton Laboratory nor Daresbury Laboratory can quite compete with that view! Many thanks to the amazing organisational team and students/lecturers for making this school a very special experience.”

We're so pleased that four of our experts are research partners for this collaborative project and authors on the paper! Jola Mirecka, funded by our Ada Lovelace Centre, is the joint first author of the paper. Tom Burnley, Jeyan Thiyagalingam, and Colin Palmer also played a crucial role in the project. This incredible work was done in collaboration with the Rosalind Franklin Institute and The Alan Turing Institute. ➡️Read for more information about the project: https://lnkd.in/e4ibDevt

We are delighted that our DAFNI: Data & Analytics Facility for National Infrastructure platform and team are playing a vital role in this collaborative project. Read in full for details of this exciting project: ➡️ https://lnkd.in/e5QcPgnH

Don't forget to register for this fantastic event! ➡️ https://lnkd.in/eaTSbQzb

Join us for the 20th annual Bath/RAL numerical analysis day at our Rutherford Appleton Laboratory! Don't miss out on this fantastic event, packed with lots of insightful talks and excellent networking opportunities. 🔗To find out more about the schedule and registration, follow https://lnkd.in/eB4t6pBn Please note that registration is free but mandatory. This event is followed by the SIAM UKIE Annual Meeting on the 11th April (https://lnkd.in/eaTSbQzb)

As our #InternationalWomensDay series draws to a close, we want to showcase one more of the amazing woman in our department. Meet Silvia Chiacchiera… “My work at STFC Scientific Computing is along two major lines: physics-based modelling on one side, and semantic technologies and knowledge representation on the other. These two lines involve very different methods which allow to tackle very different problems. On the physics side, phenomena of interest are modelled quantitatively: problems are formulated mathematically and solved either analytically or numerically. In my recent work, for example, I have applied these methods to study fluids with interesting electrostatic properties, such as oil/water interfaces. Knowledge representation, on the other hand, is a field which links many different disciplines, such as computer science, philosophy, and linguistics. It involves structuring knowledge in a way that can be understood by both humans and machines. This is important to enable a better use of data and digital tools. In my current work, for example, battery manufacturing is a domain to which I am applying these methods.”

Most people can’t say they have a career which has (unintentionally) spanned 3 countries and 2 PhDs, but Dr Valeria Losasso isn’t like most people. Dr Losasso comes from a background in biotechnology. She started her PhD in biosimulations in Italy, but after 2 years her supervisor moved to Germany. Faced with starting over or following him, she relocated to Germany. But the Italian institution wanted her to finish her work with them, and the German institution wouldn’t recognise this work, so she ended up earning 2 PhDs—one from each institution. Dr Losasso is now a valued member of our computational biology theme, working on a range of projects from simulating cancer-causing receptors to understanding antimicrobial peptides and cell membranes. We spoke with Dr Losasso about her unique career as part of our ongoing series for #InternationalWomensDay. She has watched the computing culture shift towards more diversity and inclusivity over the last 13 years, and she hopes that women entering the field now might feel less isolated than she initially did. Dr Losasso’s advice is to not be afraid of being a woman in a male dominated industry, or to not fit the stereotype of people in the field. “There have been people along my journey that have tried to demoralise me and tell me that this career is not right for me. But if it is something you like, and something that you want to do, you have a right to be there and you will find your way.”

In honour of #InternationalWomensDay last week, we are spotlighting some of the fantastic women in our department. Meet Dr Kakali Sen, a senior computational scientist working in our Computational Materials and Molecular Sciences theme. “My research involves understanding how enzymes (a class of proteins) carry out different chemical reactions that are essential to life. These complex molecules are constantly performing reactions in nature, for example to break down the food we eat, but this is difficult to recreate in a lab. To understand how enzymes work, we need to combine very accurate and resource-intensive calculations to understand the reactions they carry out alongside faster approximations that can capture the effect of the enzyme’s chemical environment, which have huge impact on the reactions. In our Multiscale Chemistry Group, we develop and extensively use the code ChemShell, which combines these two computational approaches to allow us to understand biomolecules. I research challenging scientific problems to demonstrate the utility and impact of the methods we develop and also support academic and industrial research in the wider research community. Our work is providing new insights into a category of enzyme reactions involving both protons and electrons. This will help the scientific community, particularity for pharmaceutical research and enhancing agricultural production in sustainable ways.”

We've been celebrating #InternationalWomensDay by asking women in our department about their experiences in the field of scientific computing. Unfortunately, this field is still very male dominated, and we want to spotlight women's career journeys, sharing how they have navigated different challenges, with the hope that this might reach younger women entering the field. Elizabeth Mamchits joined STFC Scientific Computing through our graduate scheme in 2022 after earning a master’s in chemistry from the University of Bath. Elizabeth shared with us the lessons and insights she has gained over the last 2½ years at STFC, along with some fantastic advice for young women starting out in the field. Please have a read and share!

Meet Jennifer Scott, a member of our Computational Maths Group. She has over 80 research papers published in academic journals and is also a professor of applied mathematics at the University of Reading. Jennifer has spent much of her career researching methods for solving large-scale linear systems of equations. Throughout her career, Jennifer has navigated working in a male dominated industry. For #InternationalWomensDay, she shared some of her insights and reflections from this experience: “I've been very fortunate that numerical linear algebra is a community in which there has been a reasonable number of women for quite a long time. I remember when I was a PhD student going to a conference, which was relatively small, and being the only woman there; I wouldn't have liked to have worked in that kind of environment forever. It can still be difficult for women. For several years, I was part of the London Mathematical Society Women in Mathematics Committee. We worked on raising awareness regarding gender equality, for example, ensuring women are included on the list of invited speakers when organising conferences. But also taking one step back and including women in the organising committee. I think it's in everybody's interest to broaden things out, and hopefully this is happening more now. When viewing a job specification, the male tendency is to look at the things they can do and to feel confident about applying, while the female perspective can be to look at the things that they can't do and feel that they're not qualified for and so are discouraged from applying. Women need to be encouraged to apply and to seek out opportunities, and to have the confidence that they can do it.”