| Atomistic global optimization X: A Python package for optimization of atomistic structures MPV Christiansen, N Rønne, B Hammer The Journal of Chemical Physics 157 (5), 2022 | 44 | 2022 |
| Atomistic structure search using local surrogate model N Rønne, MPV Christiansen, AM Slavensky, Z Tang, F Brix, ME Pedersen, ... The Journal of Chemical Physics 157 (17), 2022 | 26 | 2022 |
| Generative diffusion model for surface structure discovery N Rønne, A Aspuru-Guzik, B Hammer Physical Review B 110 (235427), 8, 2024 | 24 | 2024 |
| Augmentation of universal potentials for broad applications J Pitfield, F Brix, Z Tang, AM Slavensky, N Rønne, MPV Christiansen, ... Physical Review Letters 134 (5), 056201, 2025 | 11 | 2025 |
| Efficient ensemble uncertainty estimation in Gaussian processes regression MPV Christiansen, N Rønne, B Hammer Machine Learning: Science and Technology 5 (4), 045029, 2024 | 10 | 2024 |
| Shoot from the HIP: Hessian Interatomic Potentials without derivatives A Burger, L Thiede, N Rønne, V Bernales, N Vijaykumar, T Vegge, ... arXiv preprint arXiv:2509.21624, 2025 | 1 | 2025 |
| Atomistic Generative Diffusion for Materials Modeling N Rønne, B Hammer arXiv preprint arXiv:2507.18314, 2025 | 1 | 2025 |
| GO-Diff: Data-free and amortized global structure optimization N Rønne, T Vegge, A Bhowmik arXiv preprint arXiv:2510.13448, 2025 | | 2025 |
| Data-Driven Methods for Material Discovery NF Rønne | | 2024 |
