Frank Noé

43PUBLICATIONS
188CO-AUTHORS
Theoretical quantum chemistryChemical and thermal processes in energy and combustionComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Microelectromechanical systems (MEMS)Gene expression (incl. microarray and other genome-wide approaches)
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Publications (43)

|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

|Feb 18, 2026
Extending the range of graph neural networks with global encodings.

Alessandro Caruso, Jacopo Venturin, Lorenzo Giambagli

|Sep 09, 2025
Operator forces for coarse-grained molecular dynamics.

Leon Klein, Atharva Kelkar, Aleksander Durumeric

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Frequent Collaborators

10 joint publications

Cecilia Clementi

5 joint publications

Zeno Schätzle

5 joint publications

Jan Hermann

5 joint publications

Simon Olsson