Jacob W Toney

6PUBLICATIONS
20CO-AUTHORS
Statistical mechanics, physical combinatorics and mathematical aspects of condensed matterComputational chemistryFormal methods for softwareMain group metal chemistryCheminformatics and quantitative structure-activity relationships
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Publications (6)

|Sep 14, 2026
BOS-TMC Data Set: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States.

|Aug 12, 2026
Robust generative transition-state models for unseen chemistry.

|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

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

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

|Oct 06, 2025
Graph neural networks for predicting metal-ligand coordination of transition metal complexes.

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

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Frequent Collaborators

6 joint publications

Heather J Kulik

4 joint publications

Roland G St Michel

4 joint publications

Aaron G Garrison

2 joint publications

Ilia Kevlishvili