| Inverse design of 3d molecular structures with conditional generative neural networks NWA Gebauer, M Gastegger, SSP Hessmann, KR Müller, KT Schütt Nature communications 13 (1), 973, 2022 | 151 | 2022 |
| SchNetPack 2.0: A neural network toolbox for atomistic machine learning KT Schütt, SSP Hessmann, NWA Gebauer, J Lederer, M Gastegger The Journal of Chemical Physics 158 (14), 2023 | 36 | 2023 |
| Molecular relaxation by reverse diffusion with time step prediction K Kahouli, SSP Hessmann, KR Müller, S Nakajima, S Gugler, ... Machine Learning: Science and Technology, 2024 | 1 | 2024 |
| Accelerating crystal structure search through active learning with neural networks for rapid relaxations SSP Hessmann, KT Schütt, NWA Gebauer, M Gastegger, T Oguchi, ... arXiv preprint arXiv:2408.04073, 2024 | | 2024 |
