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Uncertainty quantification in machine learning and nonlinear least squares regression models
Uncertainty quantification in machine learning and nonlinear least squares regression models
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Uncertainty quantification in machine learning and nonlinear least squares regression models

Zhan, Ni ; Kitchin, John R.

AIChE journal, 2022-06, Vol.68 (6), p.n/a [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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42
Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models
Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models
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Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models

Liu, Mingjie ; Yang, Yilin ; Kitchin, John R.

The Journal of chemical physics, 2021-04, Vol.154 (13), p.134701-134701 [Periódico revisado por pares]

United States: American Institute of Physics

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43
Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites
Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites
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Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites

Curnan, Matthew T ; Kitchin, John R

Journal of physical chemistry. C, 2014-12, Vol.118 (49), p.28776-28790 [Periódico revisado por pares]

American Chemical Society

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44
Modeling palladium surfaces with density functional theory, neural networks and molecular dynamics
Modeling palladium surfaces with density functional theory, neural networks and molecular dynamics
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Modeling palladium surfaces with density functional theory, neural networks and molecular dynamics

Gao, Tianyu ; Kitchin, John R.

Catalysis today, 2018-08, Vol.312, p.132-140 [Periódico revisado por pares]

Elsevier B.V

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45
Machine-learning accelerated geometry optimization in molecular simulation
Machine-learning accelerated geometry optimization in molecular simulation
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Machine-learning accelerated geometry optimization in molecular simulation

Yang, Yilin ; Jiménez-Negrón, Omar A. ; Kitchin, John R.

The Journal of chemical physics, 2021-06, Vol.154 (23), p.234704-234704 [Periódico revisado por pares]

Melville: American Institute of Physics

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46
Generalization of graph-based active learning relaxation strategies across materials
Generalization of graph-based active learning relaxation strategies across materials
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Generalization of graph-based active learning relaxation strategies across materials

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

Machine learning: science and technology, 2024-06, Vol.5 (2), p.025018 [Periódico revisado por pares]

Bristol: IOP Publishing

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47
Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo Simulations
Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo Simulations
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Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo Simulations

Boes, Jacob R ; Kitchin, John R

Journal of physical chemistry. C, 2017-02, Vol.121 (6), p.3479-3487 [Periódico revisado por pares]

American Chemical Society

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48
Effects of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskites
Effects of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskites
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Effects of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskites

Akhade, Sneha A ; Kitchin, John R

The Journal of chemical physics, 2011-09, Vol.135 (10), p.104702-104702 [Periódico revisado por pares]

United States

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49
Sub-milliSievert (sub-mSv) CT colonography: a prospective comparison of image quality and polyp conspicuity at reduced-dose versus standard-dose imaging
Sub-milliSievert (sub-mSv) CT colonography: a prospective comparison of image quality and polyp conspicuity at reduced-dose versus standard-dose imaging
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Sub-milliSievert (sub-mSv) CT colonography: a prospective comparison of image quality and polyp conspicuity at reduced-dose versus standard-dose imaging

Lubner, Meghan G. ; Pooler, B. Dustin ; Kitchin, Douglas R. ; Tang, Jie ; Li, Ke ; Kim, David H. ; del Rio, Alejandro Munoz ; Chen, Guang-Hong ; Pickhardt, Perry J.

European radiology, 2015-07, Vol.25 (7), p.2089-2102 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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50
Simulating Segregation in a Ternary Cu–Pd–Au Alloy with Density Functional Theory, Machine Learning, and Monte Carlo Simulations
Simulating Segregation in a Ternary Cu–Pd–Au Alloy with Density Functional Theory, Machine Learning, and Monte Carlo Simulations
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Simulating Segregation in a Ternary Cu–Pd–Au Alloy with Density Functional Theory, Machine Learning, and Monte Carlo Simulations

Yang, Yilin ; Guo, Zhitao ; Gellman, Andrew J ; Kitchin, John R

Journal of physical chemistry. C, 2022-02, Vol.126 (4), p.1800-1808 [Periódico revisado por pares]

American Chemical Society

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Deste Autor:

  1. Kitchin, C
  2. Kitchin, R
  3. Hubbard, P
  4. Fuller, M
  5. Thrift, N

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