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2020 – today
- 2024
[j7]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): 5966 (2024)- [j6]Rohan Yuri Sanspeur, John R. Kitchin:
Circumventing data imbalance in magnetic ground state data for magnetic moment predictions. Mach. Learn. Sci. Technol. 5(1): 15023 (2024) - [j5]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): 25018 (2024) - [c2]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 - [c1]Adeesh Kolluru, John R. Kitchin:
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion. ICML 2024 - [i3]Adeesh Kolluru, John R. Kitchin:
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion. CoRR abs/2405.03962 (2024) - [i2]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 abs/2407.10844 (2024) - 2023
- [j4]Rohan Yuri Sanspeur, Javier Heras-Domingo, John R. Kitchin, Zachary W. Ulissi:
WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions. J. Chem. Inf. Model. 63(8): 2427-2437 (2023) - [j3]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): 7642-7654 (2023) - [i1]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 abs/2310.16802 (2023)
2010 – 2019
- 2019
- [j2]Michael E. Rose, John R. Kitchin:
pybliometrics: Scriptable bibliometrics using a Python interface to Scopus. SoftwareX 10: 100263 (2019) - 2017
- [j1]John R. Kitchin, Ana E. Van Gulick, Lisa Zilinski:
Automating data sharing through authoring tools. Int. J. Digit. Libr. 18(2): 93-98 (2017)
Coauthor Index
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last updated on 2024-10-07 22:20 CEST by the dblp team
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