Aaron G Garrison

6PUBLICATIONS
20CO-AUTHORS
Cheminformatics and quantitative structure-activity relationshipsFormal methods for softwareTheoretical quantum chemistryMain group metal chemistryResources engineering and extractive metallurgy not elsewhere classified
Featured researcher

Get your video featured.

JoVEPublish with JoVE
Journal

Publications (6)

|Jul 13, 2026
The BOS-Lig Data Set: Accurate Ligand Charges from a Consensus Approach for 66,810 Experimentally Synthesized Ligands.

|Feb 25, 2026
molSimplify 2.0: Improved Structure Generation for Automating Discovery in Inorganic Molecular and Reticular Chemistry.

Gianmarco G Terrones, Roland G St Michel, Jacob W Toney

|Feb 17, 2026
System-Specific Reparameterization of Density Functionals with Machine Learning: Application to Spin-Splitting Energies of Transition Metal Complexes.

Aaron G Garrison, Heather J Kulik

|Dec 16, 2025
Identifying Dynamic Metal-Ligand Coordination Modes with Ensemble Learning.

Jacob W Toney, Roland G St Michel, Aaron G Garrison

|Sep 20, 2024
Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes.

Ilia Kevlishvili, Roland G St Michel, Aaron G Garrison

|Dec 04, 2023
Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set.

Aaron G Garrison, Javier Heras-Domingo, John R Kitchin

Pageof 1

Frequent Collaborators

5 joint publications

Heather J Kulik

4 joint publications

Roland G St Michel

3 joint publications

Ilia Kevlishvili

3 joint publications

Jacob W Toney