Prof. Dr. Frank Noé

Research Group Lead | BIFOLD

Adjunct Professor | Rice University, Houston, TX / Dept. of Chemistry

Professor | Freie Universität Berlin / Joint Position between the departments of Mathematics, Physics,and Chemistry

Website | Google Scholar

Freie Universität Berlin

Computational Molecular Biology

Arnimallee 6

D-4195 Berlin

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Prof. Dr. Frank Noé

Research group lead:
“AI for the Sciences”

Research Interests

  • Machine Learning in the Sciences: Development of deep learning architectures and algorithms toaddress fundamental problems in statistical mechanics, quantum mechanics and theoretical chemistry.
  • Method development and simulation in chemical physics and theoretical chemistry: Protein moleculardynamics (especially long-timescale simulation), particle-based reaction dynamics for cellular signaling,multiscale modeling between atomistic and cellular scale, integration of simulation and experimentaldata.
  • Scientific software development for the open-source dissemination of our methods: Dissemination ofresearch in community-usable software, modular software design, Open source software in Python, C,C++, Java

Awards and Honors

2019, 2020, 2021 ISI Highly Cited Researcher (Web of Science)
2019 Simons Fellow at the Institute of Pure and Applied Mathematics (IPAM)
2019 Early-Career Award in Theoretical Chemistry of the Americal Chemical Society (ACS)
2018 – 2020 ERC consolidator grant (awarded 2017)
2013 -2017 ERC starting grant (awarded 2012)


  • Berlin-Brandenburg Academy of Sciences and Humanities
  • Fellow, European Laboratory for Learning and Intelligent Systems (ELLIS)
  • Editor, Machine Learning: Science and Technology (IOPscience)
  • Editorial Advisory Board, Journal of Chemical Theory and Computation (ACS)
  • Member: American Physical Society, American Chemical Society, Biophysical Society.