| Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules V Vassilev-Galindo, G Fonseca, I Poltavsky, A Tkatchenko The Journal of Chemical Physics 154 (9), 2021 | 38 | 2021 |
| Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning G Fonseca, I Poltavsky, V Vassilev-Galindo, A Tkatchenko The Journal of Chemical Physics 154 (12), 2021 | 29 | 2021 |
| Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023 I Poltavsky, M Puleva, A Charkin-Gorbulin, G Fonseca, I Batatia, ... Chemical Science, 2025 | 6 | 2025 |
| Force Field Analysis Software and Tools (FFAST): Assessing Machine Learning Force Fields under the Microscope G Fonseca, I Poltavsky, A Tkatchenko Journal of Chemical Theory and Computation 19 (23), 8706-8717, 2023 | 6 | 2023 |
