FONDA PhD student Martin Kuban successfully defends his dissertation on “Classification of materials based on similarity measures”

Martin Kuban defended his doctoral thesis on April 15, 2025. He is a member of the Theoretical Solid-State Physics group at Humboldt-Universität zu Berlin. His work focused on extracting comparable “fingerprints” for materials from heterogeneous data sources in order to identify compounds which may have similar properties. As part of this work, he developed MADAS, a python framework providing a modular and extendable interface for similarity calculations in material science.

His contributions to subproject A3 in FONDA include automating this technique as a workflow to calculate similarity between different instances of the same material in an open source repository, where its features have been calculated using different sets of parameters. This allows for the automated detection of parameters which produce reliable results, and identification of those which introduce artifacts.

His excellent work and presentation earned the grade summa cum laude – with highest honors. Congratulations Martin!

PI-Lecture Series Part 3

We had the third session of PI-Lectures on Monday, February 3rd. Tilmann Hickel presented on his work in computational materials science, “Workflows as an enabler for computational materials design”. This was followed by a tutorial on using the FONDA cluster by Vasilis Bountris, and the second part of Ulf Leser’s tutorial on workflow systems.

There will not be a lecture next week. We will meet again on February 17th at Unter den Linden 6 for our next set of talks.