Grégory Fonseca

University of Luxembourg — LU

Materials Science · Physical Sciences

6h-index124citations9works8.52yr avg
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Research Topics

Machine Learning in Materials Science(9), Computational Drug Discovery Methods(4), Protein Structure and Dynamics(3), Electron and X-Ray Spectroscopy Techniques(2), Fuel Cells and Related Materials(1)

Publications9 total

Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023
Chemical Science·2025· 12 citedOpen Access
Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023
Chemical Science·2025· 10 citedOpen Access
Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Model Analysis in the TEA Challenge 2023
2024· 7 cited
Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Molecular Dynamics in the TEA Challenge 2023
2024· 5 cited
Force Field Analysis Software and Tools (FFAST): Assessing Machine Learning Force Fields under the Microscope
Journal of Chemical Theory and Computation·2023· 9 citedOpen Access
Force Field Analysis Software and Tools (FFAST): Assessing Machine Learning Force Fields Under the Microscope
arXiv (Cornell University)·2023Open Access
Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning
Open Repository and Bibliography (University of Luxembourg)·2021· 31 citedOpen Access
Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules
The Journal of Chemical Physics·2021· 50 citedOpen Access
Unbiasing machine learning for molecular dynamics: emphasising out-of-equilibrium geometries using clustering
Bulletin of the American Physical Society·2020

Frequent Co-authors

Alexandre Tkatchenko(9), Igor Poltavsky(8), Mirela Puleva(4), Anton Charkin-Gorbulin(4), Ilyes Batatia(4), Nicholas J. Browning(4), Stefan Chmiela(4), Mengnan Cui(4), J. Thorben Frank(4), Stefan Heinen(4), Bing Huang(4), Silvan Käser(4), Adil Kabylda(4), Danish Khan(4), Carolin Müller(4), Alastair J. A. Price(4), Kai Riedmiller(4), Kai Töpfer(4), Tsz Wai Ko(4), Markus Meuwly(4)