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ORCIDNiklas W. A. Gebauer
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Journal Articles
- 2024
[j1]Khaled Kahouli
, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller, Shinichi Nakajima, Stefan Gugler, Niklas W. A. Gebauer:
Molecular relaxation by reverse diffusion with time step prediction. Mach. Learn. Sci. Technol. 5(3): 35038 (2024)
Conference and Workshop Papers
- 2019
- [c1]Niklas W. A. Gebauer, Michael Gastegger, Kristof Schütt:
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules. NeurIPS 2019: 7564-7576
Data and Artifacts
- 2024
- [d1]Khaled Kahouli, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller, Shinichi Nakajima, Stefan Gugler, Niklas W. A. Gebauer:
MoreRed: Molecular Relaxation by Reverse Diffusion with Time Step Prediction. Zenodo, 2024
Informal and Other Publications
- 2024
- [i4]Khaled Kahouli, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller, Shinichi Nakajima, Stefan Gugler, Niklas W. A. Gebauer:
Molecular relaxation by reverse diffusion with time step prediction. CoRR abs/2404.10935 (2024) - 2021
- [i3]Niklas W. A. Gebauer, Michael Gastegger, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller, Kristof T. Schütt:
Inverse design of 3d molecular structures with conditional generative neural networks. CoRR abs/2109.04824 (2021) - 2019
- [i2]Niklas W. A. Gebauer, Michael Gastegger, Kristof T. Schütt:
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules. CoRR abs/1906.00957 (2019) - 2018
- [i1]Niklas W. A. Gebauer, Michael Gastegger, Kristof T. Schütt:
Generating equilibrium molecules with deep neural networks. CoRR abs/1810.11347 (2018)
Coauthor Index
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