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Aaron Garrison

3 results in Authors: Aaron Garrison

Theoretical and Computational Chemistry

Graph neural networks for predicting metal–ligand coordination of transition metal complexes

Jacob Toney, Roland St. Michel, Aaron Garrison, Ilia Kevlishvili, Heather Kulik

Version 1 posted 04 October 2024

777

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Theoretical and Computational Chemistry

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset

Aaron Garrison, Javier Heras-Domingo, John Kitchin, Gabriel Gomes, Zachary Ulissi, Samuel Blau

Version 2 posted 09 November 2023

893

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Theoretical and Computational Chemistry

Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes

Ilia Kevlishvili, Roland St. Michel, Aaron Garrison, Jacob Toney, Husain Adamji, Haojun Jia, Heather Kulik

Version 1 posted 06 May 2024

411

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