Frank Noé

45PUBLICATIONS
189CO-AUTHORS
Theoretical quantum chemistryEpidemiological modellingChemical and thermal processes in energy and combustionComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Microelectromechanical systems (MEMS)
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Publications (45)

|Nov 06, 2026
Ab initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo.

|Oct 26, 2026
Enhanced diffusion sampling: Efficient rare event sampling and free energy calculation with diffusion models.

|Sep 20, 2026
An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking.

|Jun 04, 2026
Scalable Boltzmann generators for equilibrium sampling of large-scale materials.

|May 12, 2026
Assessing generative modeling approaches for free energy estimates in condensed matter.

|Mar 16, 2026
Learning data-efficient coarse-grained molecular dynamics from forces and noise.

Aleksander E P Durumeric, Yaoyi Chen, Aldo S Pasos-Trejo

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Frequent Collaborators

11 joint publications

Cecilia Clementi

6 joint publications

Zeno Schätzle

6 joint publications

Tim Hempel

5 joint publications

Jan Hermann