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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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03/30/2022
Automatic Identification of Chemical Moieties
In recent years, the prediction of quantum mechanical observables with m...
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12/21/2021
Toward Explainable AI for Regression Models
In addition to the impressive predictive power of machine learning (ML) ...
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06/05/2020