Tristan Bereau

24PUBLICATIONS
66CO-AUTHORS
Statistical mechanics in chemistryCheminformatics and quantitative structure-activity relationshipsStatistical mechanics, physical combinatorics and mathematical aspects of condensed matterComputational chemistryComputational complexity and computability
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Publications (24)

|Jul 09, 2026
Data-efficient multidimensional free energy estimation via physics-informed score learning.

|Jun 22, 2026
Mapping the Molecular Universe: Exploring Chemical Compound Space by Multiscale High-Throughput Screening and Machine Learning.

|Dec 20, 2025
Fast Parametrization of Martini3 Models for Fragments and Small Molecules.

Magdalena Szczuka, Gilberto P Pereira, Luis J Walter

|Oct 30, 2025
Fokker-Planck Score Learning: Efficient Free-Energy Estimation under Periodic Boundary Conditions.

Daniel Nagel, Tristan Bereau

|Aug 11, 2025
Navigating chemical space: multi-level Bayesian optimization with hierarchical coarse-graining.

Luis J Walter, Tristan Bereau

|Mar 25, 2025
Solvation free energies from neural thermodynamic integration.

Bálint Máté, François Fleuret, Tristan Bereau

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Frequent Collaborators

4 joint publications

Dirk Schneider

3 joint publications

Luis J Walter

3 joint publications

Joseph F Rudzinski

2 joint publications

Mischa Bonn