Niklas W. A. Gebauer | DeepAI

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Featured Co-authors

Klaus-Robert Müller
116 publications
Kristof T. Schütt
18 publications
Michael Gastegger
18 publications
Jonas Lederer
4 publications
Stefaan S. P. Hessmann
2 publications

research

∙ 12/11/2022

SchNetPack 2.0: A neural network toolbox for atomistic machine learning

SchNetPack is a versatile neural networks toolbox that addresses both th...

0 Kristof T. Schütt, et al. ∙

research

∙ 09/10/2021

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

The rational design of molecules with desired properties is a long-stand...

22 Niklas W. A. Gebauer, et al. ∙

research

∙ 06/02/2019

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

Deep learning has proven to yield fast and accurate predictions of quant...

0 Niklas W. A. Gebauer, et al. ∙

research

∙ 10/26/2018

Generating equilibrium molecules with deep neural networks

Discovery of atomistic systems with desirable properties is a major chal...

1 Niklas W. A. Gebauer, et al. ∙