Niklas Wa Gebauer

Niklas Wa Gebauer

Technische Universität Berlin - Berlin / Germany
Engineering & Technology / Computer Science
AD Scientific Index ID: 4577245
Technical University of Berlin TU Berlin
person_outline Niklas Wa Gebauer's MOST POPULAR ARTICLES
1-) Symmetry-adapted generation of 3d point sets for the targeted discovery of moleculesN Gebauer, M Gastegger, K SchüttAdvances in Neural Information Processing Systems 32, 7566-7578, 2019872019
2-) Inverse design of 3d molecular structures with conditional generative neural networksNWA Gebauer, M Gastegger, SSP Hessmann, KR Müller, KT SchüttNature Communications 13 (1), 973, 2022402022
3-) SchNetPack 2.0: A neural network toolbox for atomistic machine learningKT Schütt, SSP Hessmann, NWA Gebauer, J Lederer, M GasteggerThe Journal of Chemical Physics 158 (14), 2023442023
4-) Generating equilibrium molecules with deep neural networksNWA Gebauer, M Gastegger, KT SchüttNeurIPS Workshop on Machine Learning for Molecules and Materials 2018, 2018432018
5-) 3D-Scaffold: A deep learning framework to generate 3d coordinates of drug-like molecules with desired scaffoldsRP Joshi, NWA Gebauer, M Bontha, M Khazaieli, RM James, JB Brown, ...The Journal of Physical Chemistry B 125 (44), 12166-12176, 2021352021