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12/11/2022
SchNetPack 2.0: A neural network toolbox for atomistic machine learning
SchNetPack is a versatile neural networks toolbox that addresses both th...
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09/10/2021
Inverse design of 3d molecular structures with conditional generative neural networks
The rational design of molecules with desired properties is a long-stand...
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06/02/2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules
Deep learning has proven to yield fast and accurate predictions of quant...
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