| Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set AG Garrison, J Heras-Domingo, JR Kitchin, G dos Passos Gomes, ... Journal of Chemical Information and Modeling 63 (24), 7642-7654, 2023 | 8 | 2023 |
| Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes I Kevlishvili, RGS Michel, AG Garrison, JW Toney, H Adamji, H Jia, ... Faraday Discussions, 2025 | 1 | 2025 |
| Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_rev Dataset A Garrison, J Heras-Domingo, J Kitchin, G Gomes, Z Ulissi, S Blau | 1 | 2023 |
| Graph neural networks for predicting metal–ligand coordination of transition metal complexes J Toney, RS Michel, A Garrison, I Kevlishvili, H Kulik | | 2024 |
| Tmqm++ Dataset and Machine Learning Model Benchmarks A Garrison, J Heras-Domingo, SM Blau, Z Ulissi 2022 AIChE Annual Meeting, 2022 | | 2022 |
