Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set
Garrison, Aaron G., Heras-Domingo, Javier, Kitchin, John R., dos Passos Gomes, Gabriel, Ulissi, Zachary W., Blau, Samuel M.
Published in Journal of chemical information and modeling (25.12.2023)
Published in Journal of chemical information and modeling (25.12.2023)
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Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes
Kevlishvili, Ilia, St Michel, Roland G, Garrison, Aaron G, Toney, Jacob W, Adamji, Husain, Jia, Haojun, Román-Leshkov, Yuriy, Kulik, Heather J
Published in Faraday discussions (20.09.2024)
Published in Faraday discussions (20.09.2024)
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