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SchNetPack 2.0: A neural network toolbox for atomistic machine learning


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

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Automatic Identification of Chemical Moieties


Mar 30, 2022
Jonas Lederer, Michael Gastegger, Kristof T. Schütt, Michael Kampffmeyer, Klaus-Robert Müller, Oliver T. Unke

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Toward Explainable AI for Regression Models


Dec 21, 2021
Simon Letzgus, Patrick Wagner, Jonas Lederer, Wojciech Samek, Klaus-Robert Müller, Gregoire Montavon

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* 17 pages, 10 figures, preprint 

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XAI for Graphs: Explaining Graph Neural Network Predictions by Identifying Relevant Walks


Jun 12, 2020
Thomas Schnake, Oliver Eberle, Jonas Lederer, Shinichi Nakajima, Kristof T. Schütt, Klaus-Robert Müller, Grégoire Montavon

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* 12 pages + 12 pages supplement 

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