Tristan Bereau
- Adversarial Reverse Mapping of Equilibrated Condensed-Phase Molecular\n Structures
2020/03/17 by Marc Stieffenhofer, Michael Wand, Stieffenhofer, Marc +3 · 4 citations
Materials Science · Engineering · #Machine Learning in Materials Science #Block Copolymer Self-Assembly #Phase Equilibria and Thermodynamics
- Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion Models
2024/06/04 by Bálint Máté, François Fleuret, Tristan Bereau · 1 voice · 1 citation
Physics and Astronomy · Computer Science · #cond-mat.stat-mech #cs.LG
- Solvation free energies from neural thermodynamic integration
2024/10/21 by Bálint Máté, François Fleuret, Tristan Bereau · 1 voice · 3 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · Engineering · #Protein Structure and Dynamics #Machine Learning in Materials Science #Phase Equilibria and Thermodynamics
- Shared Metadata for Data-Centric Materials Science
2022/05/29 by Luca M. Ghiringhelli, Carsten Baldauf, Ghiringhelli, Luca M. +67 · 1 citation
Computer Science · Decision Sciences · #Data Quality and Management #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Research Data Management Practices #Scientific Computing and Data Management