Publications
Solvation Free Energies from Neural Thermodynamic Integration
2025
B. Máté, F. Fleuret and T. Bereau
The Journal of Chemical Physics 162 (12), Editor's Pick
@article{10.1063/5.0251736,
author = {Máté, Bálint and Fleuret, François and Bereau, Tristan},
title = {Solvation free energies from neural thermodynamic integration},
journal = {The Journal of Chemical Physics},
volume = {162},
number = {12},
pages = {124107},
year = {2025},
month = {03},
issn = {0021-9606},
doi = {10.1063/5.0251736},
url = {https://doi.org/10.1063/5.0251736},
}
Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion Models
2024
B. Máté, F. Fleuret and T. Bereau
The Journal of Physical Chemistry Letters 15 (45)
@article{mate2024neural,
author = {Mát{\'e}, Bálint and Fleuret, Fran{\c{c}}ois and Bereau, Tristan},
title = {Neural Thermodynamic Integration: Free Energies from Energy-Based Diffusion Models},
journal = {The Journal of Physical Chemistry Letters},
volume={15},
number = {45},
pages = {11395-11404},
year = {2024},
doi = {10.1021/acs.jpclett.4c01958},
note ={PMID: 39503734},
URL = {https://doi.org/10.1021/acs.jpclett.4c01958},
eprint = {2406.02313},
pages={11395--11404},
}
Multi-Lattice Sampling of Quantum Field Theories via Neural Operator-based Flows
2024
B. Máté and F. Fleuret
Machine Learning: Science and Technology 5 (4)
@article{mate2024multi,
doi = {10.1088/2632-2153/ad9707},
url = {https://dx.doi.org/10.1088/2632-2153/ad9707},
year = {2024},
month = {dec},
publisher = {IOP Publishing},
volume = {5},
number = {4},
pages = {045053},
author = {Bálint Máté and François Fleuret},
title = {Multi-lattice sampling of quantum field theories via neural operator-based flows},
journal = {Machine Learning: Science and Technology},
}
Learning Interpolations between Boltzmann Densities
2023
B. Máté and F. Fleuret
Transactions on Machine Learning Research (TMLR)
@article{m{\'a}t{\'e}2023learning,
title={Learning Interpolations between Boltzmann Densities},
author={B{\'a}lint M{\'a}t{\'e} and Fran{\c{c}}ois Fleuret},
journal={Transactions on Machine Learning Research},
issn={2835-8856},
year={2023},
url={https://openreview.net/forum?id=TH6YrEcbth},
note={}
}
Flowification: Everything is a Normalizing Flow
2022
B. Máté, S. Klein, T. Golling and F. Fleuret
Neural Information Processing Systems (NeurIPS)
@article{mate2022flowification,
title={Flowification: Everything is a normalizing flow},
author={M{\'a}t{\'e}, B{\'a}lint and Klein, Samuel and Golling, Tobias and Fleuret, Fran{\c{c}}ois},
journal={Advances in Neural Information Processing Systems},
volume={35},
pages={35478--35489},
year={2022}
}
