| 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 | 139 | 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 | 26 | 2023 |
| Molecular relaxation by reverse diffusion with time step prediction K Kahouli, SSP Hessmann, KR Müller, S Nakajima, S Gugler, ... arXiv preprint arXiv:2404.10935, 2024 | | 2024 |
| Molecules generated with cG-SchNet NWA Gebauer, M Gastegger, SSP Hessmann, KR Müller, KT Schütt | | |
