John R. Kitchin

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 11

Top Topics

Active Learning

Rotationally Invariant

Top Venues

Mach. Learn. Sci. Technol.

J. Chem. Inf. Model.

Publications

Joseph Musielewicz, Janice Lan, Matt Uyttendaele, John R. Kitchin
Rotationally Invariant Latent Distances for Uncertainty Estimation of Relaxed Energy Predictions by Graph Neural Network Potentials. CoRR (2024)
Adeesh Kolluru, John R. Kitchin
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion. CoRR (2024)
Xiaoxiao Wang, Joseph Musielewicz, Richard Tran, Sudheesh Kumar Ethirajan, Xiaoyan Fu, Hilda Mera, John R. Kitchin, Rachel C. Kurchin, Zachary W. Ulissi
Generalization of graph-based active learning relaxation strategies across materials. Mach. Learn. Sci. Technol. 5 (2) (2024)
Rohan Yuri Sanspeur, John R. Kitchin
Circumventing data imbalance in magnetic ground state data for magnetic moment predictions. Mach. Learn. Sci. Technol. 5 (1) (2024)
Victor Alves, San Dinh, John R. Kitchin, Vitor Gazzaneo, Juan C. Carrasco, Fernando V. Lima
Opyrability: A Python package for process operability analysis. J. Open Source Softw. 9 (94) (2024)
Nima Shoghi, Adeesh Kolluru, John R. Kitchin, Zachary W. Ulissi, C. Lawrence Zitnick, Brandon M. Wood
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction. ICLR (2024)
Aaron G. Garrison, Javier Heras-Domingo, John R. Kitchin, Gabriel dos Passos Gomes, Zachary W. Ulissi, Samuel M. Blau
Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set. J. Chem. Inf. Model. 63 (24) (2023)
Rohan Yuri Sanspeur, Javier Heras-Domingo, John R. Kitchin, Zachary W. Ulissi
: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions. J. Chem. Inf. Model. 63 (8) (2023)
Nima Shoghi, Adeesh Kolluru, John R. Kitchin, Zachary W. Ulissi, C. Lawrence Zitnick, Brandon M. Wood
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction. CoRR (2023)
Michael E. Rose, John R. Kitchin
pybliometrics: Scriptable bibliometrics using a Python interface to Scopus. SoftwareX 10 (2019)
John R. Kitchin, Ana E. Van Gulick, Lisa Zilinski
Automating data sharing through authoring tools. Int. J. Digit. Libr. 18 (2) (2017)