John R. Kitchin

According to our database, John R. Kitchin authored at least 11 papers between 2017 and 2025.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2025

Multiscale optimization of formic acid dehydrogenation process via linear model decision tree surrogates.

Ethan M. Sunshine, Giovanna Bucci, Tanusree Chatterjee, Shyam Deo, Victoria M. Ehlinger, Wenqin Li, Thomas Moore, Corey Myers, Wenyu Sun, Bo-Xun Wang, Mengyao Yuan, John R. Kitchin, Carl D. Laird, Matthew J. McNenly, Sneha A. Akhade

Comput. Chem. Eng., 2025

2024

Circumventing data imbalance in magnetic ground state data for magnetic moment predictions.

Rohan Yuri Sanspeur, John R. Kitchin

Mach. Learn. Sci. Technol., March, 2024

Opyrability: A Python package for process operability analysis.

Victor Alves, San Dinh, John R. Kitchin, Vitor Gazzaneo, Juan C. Carrasco, Fernando V. Lima

J. Open Source Softw., February, 2024

Generalization of graph-based active learning relaxation strategies across materials.

Xiaoxiao Wang, Joseph Musielewicz, Richard Tran, Sudheesh Kumar Ethirajan, Xiaoyan Fu, Hilda Mera, John R. Kitchin, Rachel C. Kurchin, Zachary W. Ulissi

Mach. Learn. Sci. Technol., 2024

Rotationally Invariant Latent Distances for Uncertainty Estimation of Relaxed Energy Predictions by Graph Neural Network Potentials.

Joseph Musielewicz, Janice Lan, Matt Uyttendaele, John R. Kitchin

CoRR, 2024

AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion.

Adeesh Kolluru, John R. Kitchin

Proceedings of the Forty-first International Conference on Machine Learning, 2024

From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction.

Nima Shoghi, Adeesh Kolluru, John R. Kitchin, Zachary W. Ulissi, C. Lawrence Zitnick, Brandon M. Wood

Proceedings of the Twelfth International Conference on Learning Representations, 2024

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, Gabriel dos Passos Gomes, Zachary W. Ulissi, Samuel M. Blau

J. Chem. Inf. Model., December, 2023

<i>WhereWulff</i>: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions.

Rohan Yuri Sanspeur, Javier Heras-Domingo, John R. Kitchin, Zachary W. Ulissi

J. Chem. Inf. Model., April, 2023

2019

pybliometrics: Scriptable bibliometrics using a Python interface to Scopus.

Michael E. Rose, John R. Kitchin

SoftwareX, 2019

2017

Automating data sharing through authoring tools.

John R. Kitchin, Ana E. Van Gulick, Lisa Zilinski

Int. J. Digit. Libr., 2017