Niklas W. A. Gebauer
Niklas W. A. Gebauer
Ph.D. student at Machine Learning Group, TU Berlin
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Cited by
Cited by
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules
N Gebauer, M Gastegger, K Schütt
Advances in Neural Information Processing Systems 32, 7566-7578, 2019
Inverse design of 3d molecular structures with conditional generative neural networks
NWA Gebauer, M Gastegger, SSP Hessmann, KR Müller, KT Schütt
Nature communications 13 (1), 973, 2022
Generating equilibrium molecules with deep neural networks
NWA Gebauer, M Gastegger, KT Schütt
NeurIPS Workshop on Machine Learning for Molecules and Materials 2018, 2018
3D-Scaffold: A deep learning framework to generate 3d coordinates of drug-like molecules with desired scaffolds
RP Joshi, NWA Gebauer, M Bontha, M Khazaieli, RM James, JB Brown, ...
The Journal of Physical Chemistry B 125 (44), 12166-12176, 2021
SchNetPack 2.0: A neural network toolbox for atomistic machine learning
KT Schütt, SSP Hessmann, NWA Gebauer, J Lederer, M Gastegger
The Journal of Chemical Physics 158 (14), 2023
Molecular relaxation by reverse diffusion with time step prediction
K Kahouli, SSP Hessmann, KR Müller, S Nakajima, S Gugler, ...
arXiv preprint arXiv:2404.10935, 2024
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