| Accurate global machine learning force fields for molecules with hundreds of atoms S Chmiela, V Vassilev-Galindo, OT Unke, A Kabylda, HE Sauceda, ... Science Advances 9 (2), eadf0873, 2023 | 126 | 2023 |
| Efficient interatomic descriptors for accurate machine learning force fields of extended molecules A Kabylda, V Vassilev-Galindo, S Chmiela, I Poltavsky, A Tkatchenko Nature Communications 14 (1), 3562, 2023 | 28* | 2023 |
| Light Driven Ultrafast Bioinspired Molecular Motors: Steering and Accelerating Photoisomerization Dynamics of Retinal E Gruber*, AM Kabylda*, MB Nielsen, AP Rasmussen, R Teiwes, ... Journal of the American Chemical Society 144 (1), 69-73, 2022 | 16 | 2022 |
| Bisguanidinium-Catalyzed Epoxidation of Allylic and Homoallylic Amines under Phase Transfer Conditions KF Chin, X Ye, Y Li, R Lee, AM Kabylda, D Leow, X Zhang, EC Xia Ang, ... ACS Catalysis 10 (4), 2684-2691, 2020 | 16 | 2020 |
| A general mechanism of green-to-red photoconversions of GFP DA Gorbachev*, EF Petrusevich*, AM Kabylda*, EG Maksimov, ... Frontiers in Molecular Biosciences 7, 176, 2020 | 15 | 2020 |
| Efficient synthesis of tetrazole derivatives of cytisine using the azido-Ugi reaction DP Zarezin, AM Kabylda, VI Vinogradova, PV Dorovatovskii, ... Tetrahedron 74 (32), 4315-4322, 2018 | 14 | 2018 |
| Molecular simulations with a pretrained neural network and universal pairwise force fields A Kabylda, JT Frank, SS Dou, A Khabibrakhmanov, LM Sandonas, ... | 12 | 2025 |
| 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 |
| Controlling Light‐Induced Proton Transfer from the GFP Chromophore J Langeland, NW Persen, E Gruber, HV Kiefer, AM Kabylda, ... ChemPhysChem 22 (9), 833-841, 2021 | 6 | 2021 |
| Efficient Synthesis of the Peptide Fragment of the Natural Depsipeptides Jaspamide and Chondramide DP Zarezin, OI Shmatova, AM Kabylda, VG Nenajdenko European Journal of Organic Chemistry 2018 (34), 4716-4722, 2018 | 4 | 2018 |
| Analyzing Atomic Interactions in Molecules as Learned by Neural Networks M Esders, T Schnake, J Lederer, A Kabylda, G Montavon, A Tkatchenko, ... Journal of Chemical Theory and Computation, 2025 | 1 | 2025 |
| Mechanical Properties of Nanoporous Graphenes: Transferability of Graph Machine‐Learned Force Fields Compared to Local and Reactive Potentials A Kabylda, B Mortazavi, X Zhuang, A Tkatchenko Advanced Functional Materials, 2417891, 2024 | | 2024 |
| Front Cover: Controlling Light‐Induced Proton Transfer from the GFP Chromophore (ChemPhysChem 9/2021) J Langeland, NW Persen, E Gruber, HV Kiefer, AM Kabylda, ... ChemPhysChem 22 (9), 805-805, 2021 | | 2021 |
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSCVerified email at uni.lu