The 2025–2026 Joseph O. Hirschfelder Prize in Theoretical Chemistry was awarded to Dr. Frank Noé, Partner Research Manager at Microsoft Research AI for Science on October 21, 2025 at the Hirschfelder Award Banquet held at Maple Bluff Country Club. The award, accompanied by a monetary prize, recognizes outstanding contributions to theoretical chemistry. The banquet was attended by more than 100 faculty, postdocs, students, and staff of the UW–Madison’s Department of Chemistry.
Dr. Noé was chosen through a selection process involving review by a committee comprised of faculty members of the Theoretical Chemistry Institute (TCI) and two additional faculty members from the Department of Chemistry. Over a three-day visit to the department, Dr. Noé presented two lectures. He also meet with faculty and graduate students.
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.
“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.
