Niklas W. A. Gebauer

According to our database, Niklas W. A. Gebauer authored at least 5 papers between 2018 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

MoreRed: Molecular Relaxation by Reverse Diffusion with Time Step Prediction.

Khaled Kahouli, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller, Shinichi Nakajima, Stefan Gugler, Niklas W. A. Gebauer

Dataset, April, 2024

Molecular relaxation by reverse diffusion with time step prediction.

Khaled Kahouli, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller, Shinichi Nakajima, Stefan Gugler, Niklas W. A. Gebauer

Mach. Learn. Sci. Technol., 2024

2021

Inverse design of 3d molecular structures with conditional generative neural networks.

Niklas W. A. Gebauer, Michael Gastegger, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller, Kristof T. Schütt

CoRR, 2021

2019

Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules.

Niklas W. A. Gebauer, Michael Gastegger, Kristof Schütt

Proceedings of the Advances in Neural Information Processing Systems 32: Annual Conference on Neural Information Processing Systems 2019, 2019

2018

Generating equilibrium molecules with deep neural networks.

Niklas W. A. Gebauer, Michael Gastegger, Kristof T. Schütt

CoRR, 2018