Introducing Scott le Roux, Mathematician to Quantum Chemist

My name is Scott le Roux, I am a recent mathematics graduate living in Dublin, Ireland. I undertook my bachelor’s in Trinity College Dublin and studied abroad in the University of Pennsylvania for my 3rd year, which was unfortunately cut short due to the COVID pandemic. I found out about the summer of HPC through an email from a university lecturer and thought it sounded great. Luckily the application deadline was pushed back this year as I would never have heard about it otherwise. The application was not easy as I was interested in doing almost all of the projects on offer, making the decision very hard. I am happy with my choice and allocation to undertake the project “Neural Networks in Quantum Chemistry“, mentored by Dr. Marián Gall. I am excited to get stuck into what will be a relatively new topic for me. With a degree in Mathematics it has been on my own head for me to gain exposure to the computational fields with more practical applications like computer science and machine learning. I became interested in applying mathematics to problems in other sciences after I undertook research in Upenn on my year abroad where I studied topics in Applied Topology. I learned about the protein folding process and molecular modelling and how topology can be used to understand these concepts. This gave me the inclination to further look into these problems and what other tools were being used to attack them. With all the hype around ML/DL and DeepMinds AlphaFold making giant leap towards the solving the protein folding problem late last year this accelerated my desire to learn more about how I can use machine learning to work on exciting problems in the natural sciences, hence my SoHPC project is perfectly suited to that desire.

More on me outside of academia: I am an avid sports player and fan. I played rugby in school and university and was afforded the opportunity to go on an exchange to play for Muir College just outside Port Elizabeth in South Africa for 3 months when I was 16. I was born in England and but have lived in Ireland most of my life. Before the pandemic hit I had begun to start travelling the world properly. During the summer of 2019 I travelled across Thailand and Vietnam before heading to America on my year abroad where I got to visit Las Vegas, New York and Mexico during my holidays. Fingers crossed everything returns to normality and I can pick up where I left off!

I am really looking forward to this summer to learn all about quantum and computational chemistry through the application of Machine Learning models. I hope this project will act as a fantastic stepping stone which will help consolidate everything I learned so far throughout my college career and can help me improve my technical and research skills. I would like to thank the team over at ICHEC for the enjoyable training week in which they comprehensively covered lots of interesting HPC material that I’m sure I will refer to throughout this project. Also, to Leon Kos and the rest of the team for their organisation of the program.