Frank Noé

Frank Noé is a Professor at Freie Universität Berlin and an Adjunct Professor at Rice University Houston, while serving as a Partner Research Manager at Microsoft Research AI4Science in Berlin. His work bridges artificial intelligence, molecular simulation, and computational biophysics, focusing on deep learning for scientific discovery.

His research interests lie at the intersection of machine learning and physical sciences, particularly in developing methods to solve fundamental problems in quantum chemistry and statistical mechanics. He is known for co-developing Markov state modeling (MSM) and creating deep learning systems like Boltzmann Generators and BioEmu for molecular simulation. His work emphasizes open research and reproducible software.

The recent publications highlight a strong trend in using deep generative models—such as Graphormers and emulators—for predicting molecular conformations and protein dynamics, enabling scalable and efficient simulation of complex biological systems. These efforts are central to the emerging 'fifth paradigm' of data- and AI-driven science.

Scientific Awards:

• ISI Highly Cited Researcher
• Fellow of the American Physical Society (2024)
• Member of the Berlin-Brandenburg Academy of Sciences
• Recipient of two European Research Council (ERC) Grants

Advising and Grants: While specific students are not listed, Frank Noé has led major research initiatives and secured significant funding, including two ERC grants, supporting his interdisciplinary work in AI for science. His leadership at Microsoft Research and academic institutions reflects a strong record of mentorship and team building.

Labs and Teams: He leads the Berlin team of Microsoft Research AI4Science, a global initiative focused on leveraging AI to transform scientific discovery across disciplines. This lab collaborates internationally and develops foundational AI models for molecular and physical sciences.