"Applying Large Graph Neural Networks to Predict Transition Metal Complex ..."

Aaron G. Garrison et al. (2023)

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DOI: 10.1021/ACS.JCIM.3C01226

access: open

type: Journal Article

metadata version: 2024-06-08

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Aaron G. Garrison, Javier Heras-Domingo, John R. Kitchin, Gabriel dos Passos Gomes, Zachary W. Ulissi, Samuel M. Blau:
Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set. J. Chem. Inf. Model. 63(24): 7642-7654 (2023)

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