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Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery

Yunchao Liu, Yu Wang, Oanh Vu, Rocco Moretti, Bobby Bodenheimer, Jens Meiler, Tyler Derr. Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery. In Brian Williams 0001, Yiling Chen 0001, Jennifer Neville, editors, Thirty-Seventh AAAI Conference on Artificial Intelligence, AAAI 2023, Thirty-Fifth Conference on Innovative Applications of Artificial Intelligence, IAAI 2023, Thirteenth Symposium on Educational Advances in Artificial Intelligence, EAAI 2023, Washington, DC, USA, February 7-14, 2023. pages 14356-14364, AAAI Press, 2023. [doi]

Authors

Yunchao Liu

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Yu Wang

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Oanh Vu

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Rocco Moretti

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Bobby Bodenheimer

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Jens Meiler

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Tyler Derr

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