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most citedInverse design of 3d molecular structures with conditional generative neural networks

203 citations · 301 across the 5 of their papers we have counts for

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physics.chem-ph2022★ 91 cited

SchNetPack 2.0: A neural network toolbox for atomistic machine learning

Kristof T. Schütt, Stefaan S. P. Hessmann, Niklas W. A. Gebauer +2

SchNetPack is a versatile neural networks toolbox that addresses both the requirements of method development and application of atomistic machine learning. Version 2.0 comes with a…