Generating equilibrium molecules with deep neural networks. - Niklas W. A. Gebauer; Michael Gastegger; Kristof T. Schütt (CoRR, 2018)

Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules. - Niklas W. A. Gebauer; Michael Gastegger; Kristof Schütt (NeurIPS, 2019)

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)

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)

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 (Zenodo, 2024)