Optimized convergence for multiple histogram analysis. - Tristan Bereau; Robert H. Swendsen (J. Comput. Phys., 2009)

Deriving Static Atomic Multipoles from the Electrostatic Potential. - Christian Kramer; Tristan Bereau; Alexander Spinn; Klaus R. Liedl; Peter Gedeck; Markus Meuwly (J. Chem. Inf. Model., 2013)

The Role of Conformational Entropy in the Determination of Structural-Kinetic Relationships for Helix-Coil Transitions. - Joseph F. Rudzinski; Tristan Bereau (Comput., 2018)

Adversarial reverse mapping of equilibrated condensed-phase molecular structures. - Marc Stieffenhofer; Michael Wand 001; Tristan Bereau (Mach. Learn. Sci. Technol., 2020)

Interpretable embeddings from molecular simulations using Gaussian mixture variational autoencoders. - Yasemin Bozkurt Varolgunes; Tristan Bereau; Joseph F. Rudzinski (Mach. Learn. Sci. Technol., 2020)

Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion Models. - Bálint Máté; François Fleuret; Tristan Bereau (CoRR, 2024)

Solvation Free Energies from Neural Thermodynamic Integration. - Bálint Máté; François Fleuret; Tristan Bereau (CoRR, 2024)

Martignac: Computational Workflows for Reproducible, Traceable, and Composable Coarse-Grained Martini Simulations. - Tristan Bereau; Luis J. Walter; Joseph F. Rudzinski (J. Chem. Inf. Model., 2024)

EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning. - Ganna Gryn'ova; Tristan Bereau; Carolin Müller; Pascal Friederich; Rebecca C. Wade; Ariane Nunes-Alves; Thereza A. Soares; Kenneth M. Merz Jr. (J. Chem. Inf. Model., 2024)