Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network - researchr publication

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Tymofii Yu. Nikolaienko, Oleksandr Gurbych, Maksym Druchok. Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network. Journal of Computational Chemistry, 43(10):728-739, 2022. [doi]

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