Quantum-Chemical Insights from Interpretable Atomistic Neural Networks

Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller. Quantum-Chemical Insights from Interpretable Atomistic Neural Networks. In Wojciech Samek, Grégoire Montavon, Andrea Vedaldi, Lars Kai Hansen, Klaus-Robert Müller, editors, Explainable AI: Interpreting, Explaining and Visualizing Deep Learning. Volume 11700 of Lecture Notes in Computer Science, pages 311-330, Springer, 2019. [doi]

Abstract

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