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Organic Chemistry

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Theoretical and Computational Chemistry

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Last 3 years

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explainable artificial intelligence

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2 results in Keywords: explainable artificial intelligence

Theoretical and Computational Chemistry

Global interpretability and geometry of graph convolu- tional neural networks for chemistry in terms of chemical moieties

Amer El-Samman, Incé Husain, Mai Huynh, Stefano De Castro, Brooke Morton, Guillaume Acke, Stijn De Baerdemacker

Version 1 posted 05 September 2023

174

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Theoretical and Computational Chemistry

Ground truth explanation dataset for chemical property prediction on molecular graphs

Eugen Hruska, Liang Zhao, Fang Liu

Version 2 posted 14 December 2022

736

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