Concepedia

Niklas W. A. Gebauer

NW

Statistics

Publications

6

Citations

441

H-Index

6

Active since

2018

Affiliations

Technische Universität Berlin(Current)

Berlin Institute for the Foundations of Learning and Data

Niklas W. A. Gebauer is an author at Technische Universität Berlin specializing in molecular modeling, computational chemistry, and natural sciences.

Publications per year

2018–2023

6

Publications

6

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

Niklas W. A. Gebauer, Michael Gastegger, Stefaan S. P. Hessmann et al. · Nature Communications · 2022 · 196 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +12

SchNetPack 2.0: A neural network toolbox for atomistic machine learning

Kristof T. Schütt, Stefaan S. P. Hessmann, Niklas W. A. Gebauer et al. · The Journal of Chemical Physics · 2023 · 84 citations

Natural Sciences, Chemistry, Computational Chemistry +15

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

Niklas W. A. Gebauer, Michael Gastegger, Kristof T. Schütt · arXiv (Cornell University) · 2019 · 67 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +16

3D-Scaffold: A Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds

Rajendra P. Joshi, Niklas W. A. Gebauer, Mridula Bontha et al. · The Journal of Physical Chemistry B · 2021 · 48 citations · Full text

Pharmacy, Bioinformatics, Medicinal Chemistry +15

Generating equilibrium molecules with deep neural networks

Niklas W. A. Gebauer, Michael Gastegger, Kristof T. Schütt · arXiv (Cornell University) · 2018 · 27 citations · Full text

Natural Sciences, Chemistry, Materials Science +17

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