Madison, Wisc. – Dr. Frank Noé, Partner Research Manager at Microsoft Research AI for Science in Berlin, has been awarded the 2025–2026 Joseph O. Hirschfelder Prize in Theoretical Chemistry.
Dr. Noé will visit the Department of Chemistry at the University of Wisconsin–Madison and present talks on October 20, 2025, at 2:30 p.m. and October 21, 2025, at 11 a.m. He will be honored at an award banquet on October 21, 2025.
Dr. Noé is a pioneer in integrating artificial intelligence with theoretical chemistry. He has developed deep learning approaches that address fundamental challenges in statistical mechanics: Boltzmann Generators, which introduced AI generative models into statistical mechanics to transform molecular sampling; VAMPnets, which provide a deep learning framework for constructing kinetic models of biomolecular dynamics; and the recent BioEmu-1 model, which enables the prediction of protein structural ensembles with unprecedented efficiency. In addition, his group has advanced quantum chemistry through the development of deep learning–based quantum Monte Carlo methods that deliver accurate solutions to the electronic Schrödinger equation. Together, these landmark contributions have established artificial intelligence as a transformative frontier in theoretical chemistry.
In addition to his current role at Microsoft Research AI for Science, Dr. Noé is an honorary Professor at Freie Universität Berlin and an adjunct Professor at Rice University, Houston. He is a Fellow of the American Physical Society, recognized for his pioneering contributions to AI for Science.
“Noé has made transformative contributions at the interface of machine learning and theoretical chemistry,” says Professor and TCI Director Xuhui Huang. “From Boltzmann Generators to BioEmu, his innovations in molecular sampling and protein dynamics have addressed some of the most difficult problems in statistical mechanics. His work has not only deepened our understanding of molecular systems but also opened new directions for the future of theoretical chemistry.”
The annual Joseph O. Hirschfelder Prize in Theoretical Chemistry was established by the Theoretical Chemistry Institute in 1991 from funds donated by Professor Joseph O. Hirschfelder and his wife, Dr. Elizabeth S. Hirschfelder. Professor Hirschfelder was the founder of the Theoretical Chemistry Institute at the University of Wisconsin–Madison and had a distinguished career of teaching, research, and public service at UW–Madison for over forty years.
The Joseph O. Hirschfelder Prize, awarded by the UW–Madison Department of Chemistry, recognizes outstanding contributions to theoretical chemistry. The selection process involves review by a committee comprised of faculty members of the Theoretical Chemistry Institute and two additional faculty members from the Department of Chemistry. The chosen awardee is invited to present two lectures, meet with faculty and graduate students, and receive the award, which includes a monetary prize, at the annual Hirschfelder Awards Banquet.