Search Results for author: Stefaan S. P. Hessmann

Found 2 papers, 2 papers with code

Date Published Github Stars

SchNetPack 2.0: A neural network toolbox for atomistic machine learning

2 code implementations • 11 Dec 2022 • Kristof T. Schütt, Stefaan S. P. Hessmann, Niklas W. A. Gebauer, Jonas Lederer, Michael Gastegger

SchNetPack is a versatile neural networks toolbox that addresses both the requirements of method development and application of atomistic machine learning.

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Paper
Code

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

1 code implementation • 10 Sep 2021 • Niklas W. A. Gebauer, Michael Gastegger, Stefaan S. P. Hessmann, Klaus-Robert Müller, Kristof T. Schütt

The rational design of molecules with desired properties is a long-standing challenge in chemistry.

45
Paper
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