Grégory Fonseca

Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules

Valentín Vassilev-Galindo, Grégory Fonseca, Igor Poltavsky et al. · The Journal of Chemical Physics · 2021 · 52 citations · Full text

Natural Sciences, Chemistry, Physics +17

Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning

Grégory Fonseca, Igor Poltavsky, Valentín Vassilev-Galindo et al. · Open Repository and Bibliography (University of Luxembourg) · 2021 · 31 citations · Full text

Natural Sciences, Biophysics, Chemistry +15

Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023

Igor Poltavsky, Mirela Puleva, Anton Charkin-Gorbulin et al. · Chemical Science · 2025 · 19 citations · Full text

Natural Sciences, Chemistry, Physics +17

Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023

Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva et al. · Chemical Science · 2025 · 13 citations · Full text

Natural Sciences, Chemistry, Materials Science +17