marcel.science / home

Hello! 👋 I’m Marcel, a postdoc in the COSMO Lab at EPFL in Lausanne, Switzerland. Previously, I was a doctoral student at the Fritz Haber Institute (in the NOMAD Laboratory) and TU Berlin (in the Machine Learning group).

Here’s the brief, jargon-y pitch for my research:

Computational quantum-mechanical modelling methods such as density functional theory can predict the properties of materials from first principles, but are limited by their high computational cost. In settings involving many simulations, machine learning can reduce these costs, often by orders of magnitude, by interpolating between reference calculations. In my research, I study how to design such fast surrogate models.

In practical terms, this means that I’m trying to understand how various machine-learning models can be used to approximate the relationship between the structure (i.e. the position of atoms and the unit cell) of a material and certain properties, in particular the energy and forces. This requires getting into the nitty-gritty of how these methods work, how physical requirements can be incorporated into them, and doing lots of parameter searches.

Here are some other places on the internet where you can find me:

• Twitter for banter and updates,
• notes.marcel.science for some technical notes,
• Gitlab and Github for code,
• Google Scholar or ORCID for official scientific activity,
• marcel.computer for my personal (online) life!

If you have any questions, or just want to say hi, you should be able to reach me on twitter, or at mail@marcel.science.

Thanks for stopping by! 🚀