Osvaldo Lanzalunga ha il piacere di invitarvi al seminario:
Phases, Pores and Proteins: Data‑Driven Many‑Body Potentials for Realist
di Francesco Paesani, University of California, USA
Il seminario si terrà lunedì 19 gennaio alle ore 18.00 e potrà essere seguito unicamente da remoto al seguente link: https://meet.google.com/vps-ebjq-xtw
Abstract
Achieving chemical accuracy in molecular simulations remains a central challenge. I will present a unified, data-driven many-body (DD-MB) formalism that enables predictive simulations from gas-phase clusters to bulk solutions, interfaces, nanoporous materials, and biomolecules. Our MB-pol potential for water and its generalization into MB-nrg potentials for ions and generic molecules combine explicit many-body physics with machine-learned n-body terms trained on coupled-cluster [CCSD(T)] reference data, the current gold standard for chemical accuracy. These potentials not only reproduce structural, thermodynamic, dynamical, and spectroscopic observables across phases but also predict emergent behavior such as the liquid–liquid phase transition in supercooled water and the formation of three-dimensional hydrogen-bond networks under confinement. I will highlight applications ranging from aqueous solutions and interfaces to biomolecules, demonstrating predictive simulations rooted in fundamental physics. I will close by outlining a physics-in-the-loop integration with generative AI for the design of molecules and materials, enabled by our open-source software infrastructure that makes DD-MB simulations broadly accessible.
Short Bio Prof. F. Paesani
Professor Francesco Paesani received his Ph.D. in Theoretical Physical Chemistry from the University of Rome “La Sapienza” in 2000. He was a postdoctoral fellow at the University of California, Berkeley, and at the University of Utah. 
In 2009, he joined the faculty of the University of California, San Diego, where he was promoted to Associate Professor in 2015 and Professor in 2017. He is currently the Kurt Shuler Faculty Scholar in the Department of Chemistry and Biochemistry, and is affiliated with the Materials Science and Engineering graduate program and the San Diego Supercomputer Center. He is a founding member of the Halicioǧlu Data Science Institute. His research focuses on the development, implementation, and application of many-body theories at the intersection of chemistry, physics, and computer science for predictive molecular simulations of complex systems. He received the ACS OpenEye Outstanding Junior Faculty Award in Computational Chemistry in 2014, the NSF CAREER Award in 2015, the ACS Early Career Award in Theoretical Chemistry in 2016, the Legacy Lecture Award from UC San Diego student body in 2017, and the Cozzarelli Prize in 2019 from the National Academy of Sciences U.S.A. In 2024, he was elected Fellow of the American Physical Society. He has held several roles within the American Chemical Society, including serving as Chair of the Theoretical Chemistry Subdivision in 2019 and, since 2023, serving in the leadership of the Division of Physical Chemistry, where he currently serves as Chair. He has been an Associate Editor for Science Advances since 2019.