Niklas W. A. Gebauer

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

Michael Gastegger, Kristof T. Schütt, Niklas W. A. Gebauer, 2019, NeurIPS.

Generating equilibrium molecules with deep neural networks pdf

Michael Gastegger, Kristof T. Schütt, Niklas W. A. Gebauer, 2018, ArXiv.

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

Michael Gastegger, Kristof T. Schütt, Niklas W. A. Gebauer, 2021, Nature Communications.