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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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05/01/2021
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects
In recent years, machine-learned force fields (ML-FFs) have gained incre...
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02/05/2021
