Matthias Rupp

Machine learning for atomistic systems


Matthias Rupp

Dr. Matthias Rupp
Machine learning for physics, chemistry and materials science


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I work on machine learning for molecules and materials, e.g., quantitative structure-property relationships and machine-learning interatomic potentials.

After studying computer science, I obtained my PhD in bioinformatics at the University of Frankfurt in 2009. I then worked as a postdoctoral researcher on cheminformatics at the Helmholtz center in Munich, machine learning at the Technical University of Berlin, computer-assisted drug design at ETH Zurich, and physical chemistry at the University of Basel. At the Fritz Haber Institute of the Max Planck Society in Berlin, I led the research group on Machine Learning for Materials. I was a faculty member at the Department of Computer and Information Science of the University of Konstanz, Germany. In industry, I worked as Applied Scientist for Citrine Informatics, a start-up working on active learning for industrial materials discovery and optimisation.

I am currently leading the research group on Process Modelling, Automation and Robotisation at the Luxembourg Institute of Science and Technology (LIST). I am also acting as Senior Scientific Advisor for Quantum Generative Materials (GenMat).