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 models for molecules and materials. After studying computer science, I obtained my Ph.D. 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 I led the research group on Machine Learning for Materials. My last position in industry was as Applied Scientist with Citrine Informatics, a start-up working on active learning for industrial materials discovery and optimization. My last position in academia was as faculty member at the Department of Computer and Information Science of the University of Konstanz, Germany. I am currently a research group leader at the Luxembourg Institute of Science and Technology (LIST).