“Zooming” from Edinburgh, to Dublin, to Bratislava and back

My name is Joseph, I am 23 years old and I am a Computational Physicist studying at the University of Edinburgh, about to undertake my final Master’s year. It has not been a typical university experience with many interruptions to our learning (strikes, extreme weather, and some sort of pandemic), but my love for the logical simplicity of coding and the mesmerising beauty of Scotland has made up for these roadblocks many times over.

I happened upon PRACE in the midst of my search for internships this summer and found the vast array of projects incredibly appealing, particularly those involving Machine Learning. Having taken an introductory course in Artificial Intelligence, my interest in training models with big data to invert the problem-solving method led to my choosing of Neural Networks in Quantum Chemistry, under the stewardship of Dr. Marián Gall at the Slovak Academy of Sciences. To elaborate on the project, typically scientists discover chemicals in nature and use their known molecular structure to analyse their chemical properties with a quantum-mechanical treatment. However, this process is computationally dense and gets exponentially more expensive the more complicated your molecular structure is. Thus, with the help of artificial neural networks, we will replace the traditional analytical method with a machine learning approach using molecular descriptors via Dscribe as input. Moreover, in the name of high-performance computing (HPC), we will aim to parallelise the neural network using both GPUs and CPUs, comparing their relative speed-ups.

Learning that we would have travelled to Dublin for our training week in a “normal” year was quite the dampener as I have always longed to visit Ireland, but this disappointment was quickly swept aside by the wisdom being presented to us remotely by the Irish Centre for High-End Computing (ICHEC). In particular, the techniques to speed up Python code using tools such as Numba and Cython were especially insightful (and would have been incredibly useful a year ago when I was conducting week-long computer simulations of DNA!). Being able to exploit the power of their supercomputer, Kay, was also very exciting and provided a great opportunity to brush up on my remote desktop Linux commands via software such as Vim, Bash and Slurm.

Once again, I am incredibly eager to begin working on my project and look forward to a very enlightening Summer of HPC!