Structure Prediction from Neutron Scattering Profiles: A Data Sciences Approach

Cristina Garcia-Cardona; Ramakrishnan Kannan; Travis Johnston; Thomas Proffen; Sudip K. Seal

doi:10.1109/BigData50022.2020.9377853

Structure Prediction from Neutron Scattering Profiles: A Data Sciences Approach

Cristina Garcia-Cardona, Ramakrishnan Kannan, Travis Johnston, Thomas Proffen, Sudip K. Seal

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

2 Scopus citations

Abstract

One of the main goals of neutron data analysis is to determine the internal structure of materials from their neutron scattering profiles. These structures are defined by a crystallographic class label and a set of real-valued parameters specific to that class. Existing structure analysis approaches use computationally expensive loop refinements methods that routinely take days, and even weeks, to complete. Additionally, the outcomes often rely on the fidelity of physical models that are computed during the refinement process.

Original language	English
Title of host publication	Proceedings - 2020 IEEE International Conference on Big Data, Big Data 2020
Editors	Xintao Wu, Chris Jermaine, Li Xiong, Xiaohua Tony Hu, Olivera Kotevska, Siyuan Lu, Weijia Xu, Srinivas Aluru, Chengxiang Zhai, Eyhab Al-Masri, Zhiyuan Chen, Jeff Saltz
Publisher	Institute of Electrical and Electronics Engineers Inc.
Pages	1147-1155
Number of pages	9
ISBN (Electronic)	9781728162515
DOIs	https://doi.org/10.1109/BigData50022.2020.9377853
State	Published - Dec 10 2020
Externally published	Yes
Event	8th IEEE International Conference on Big Data, Big Data 2020 - Virtual, Atlanta, United States Duration: Dec 10 2020 → Dec 13 2020

Publication series

Name	Proceedings - 2020 IEEE International Conference on Big Data, Big Data 2020

Conference

Conference	8th IEEE International Conference on Big Data, Big Data 2020
Country/Territory	United States
City	Virtual, Atlanta
Period	12/10/20 → 12/13/20

Funding

This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan) A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. A portion of this research used resources at the Argonne Leadership Computing Facility, a DOE Office of Science User Facility operated by the Argonne National Laboratory. This research was sponsored by ExaLearn, an Exascale Computing Project, DOE.

Funders	Funder number
U.S. Department of Energy

Access to Document

10.1109/BigData50022.2020.9377853

Cite this

Garcia-Cardona, C., Kannan, R., Johnston, T., Proffen, T., & Seal, S. K. (2020). Structure Prediction from Neutron Scattering Profiles: A Data Sciences Approach. In X. Wu, C. Jermaine, L. Xiong, X. T. Hu, O. Kotevska, S. Lu, W. Xu, S. Aluru, C. Zhai, E. Al-Masri, Z. Chen, & J. Saltz (Eds.), Proceedings - 2020 IEEE International Conference on Big Data, Big Data 2020 (pp. 1147-1155). Article 9377853 (Proceedings - 2020 IEEE International Conference on Big Data, Big Data 2020). Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/BigData50022.2020.9377853

Garcia-Cardona, Cristina ; Kannan, Ramakrishnan ; Johnston, Travis et al. / Structure Prediction from Neutron Scattering Profiles : A Data Sciences Approach. Proceedings - 2020 IEEE International Conference on Big Data, Big Data 2020. editor / Xintao Wu ; Chris Jermaine ; Li Xiong ; Xiaohua Tony Hu ; Olivera Kotevska ; Siyuan Lu ; Weijia Xu ; Srinivas Aluru ; Chengxiang Zhai ; Eyhab Al-Masri ; Zhiyuan Chen ; Jeff Saltz. Institute of Electrical and Electronics Engineers Inc., 2020. pp. 1147-1155 (Proceedings - 2020 IEEE International Conference on Big Data, Big Data 2020).

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title = "Structure Prediction from Neutron Scattering Profiles: A Data Sciences Approach",

abstract = "One of the main goals of neutron data analysis is to determine the internal structure of materials from their neutron scattering profiles. These structures are defined by a crystallographic class label and a set of real-valued parameters specific to that class. Existing structure analysis approaches use computationally expensive loop refinements methods that routinely take days, and even weeks, to complete. Additionally, the outcomes often rely on the fidelity of physical models that are computed during the refinement process.",

author = "Cristina Garcia-Cardona and Ramakrishnan Kannan and Travis Johnston and Thomas Proffen and Seal, {Sudip K.}",

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language = "English",

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editor = "Xintao Wu and Chris Jermaine and Li Xiong and Hu, {Xiaohua Tony} and Olivera Kotevska and Siyuan Lu and Weijia Xu and Srinivas Aluru and Chengxiang Zhai and Eyhab Al-Masri and Zhiyuan Chen and Jeff Saltz",

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Garcia-Cardona, C, Kannan, R, Johnston, T, Proffen, T & Seal, SK 2020, Structure Prediction from Neutron Scattering Profiles: A Data Sciences Approach. in X Wu, C Jermaine, L Xiong, XT Hu, O Kotevska, S Lu, W Xu, S Aluru, C Zhai, E Al-Masri, Z Chen & J Saltz (eds), Proceedings - 2020 IEEE International Conference on Big Data, Big Data 2020., 9377853, Proceedings - 2020 IEEE International Conference on Big Data, Big Data 2020, Institute of Electrical and Electronics Engineers Inc., pp. 1147-1155, 8th IEEE International Conference on Big Data, Big Data 2020, Virtual, Atlanta, United States, 12/10/20. https://doi.org/10.1109/BigData50022.2020.9377853

Structure Prediction from Neutron Scattering Profiles: A Data Sciences Approach. / Garcia-Cardona, Cristina; Kannan, Ramakrishnan; Johnston, Travis et al.
Proceedings - 2020 IEEE International Conference on Big Data, Big Data 2020. ed. / Xintao Wu; Chris Jermaine; Li Xiong; Xiaohua Tony Hu; Olivera Kotevska; Siyuan Lu; Weijia Xu; Srinivas Aluru; Chengxiang Zhai; Eyhab Al-Masri; Zhiyuan Chen; Jeff Saltz. Institute of Electrical and Electronics Engineers Inc., 2020. p. 1147-1155 9377853 (Proceedings - 2020 IEEE International Conference on Big Data, Big Data 2020).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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A2 - Lu, Siyuan

A2 - Xu, Weijia

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Garcia-Cardona C, Kannan R, Johnston T, Proffen T , Seal SK. Structure Prediction from Neutron Scattering Profiles: A Data Sciences Approach. In Wu X, Jermaine C, Xiong L, Hu XT, Kotevska O, Lu S, Xu W, Aluru S, Zhai C, Al-Masri E, Chen Z, Saltz J, editors, Proceedings - 2020 IEEE International Conference on Big Data, Big Data 2020. Institute of Electrical and Electronics Engineers Inc. 2020. p. 1147-1155. 9377853. (Proceedings - 2020 IEEE International Conference on Big Data, Big Data 2020). doi: 10.1109/BigData50022.2020.9377853

Structure Prediction from Neutron Scattering Profiles: A Data Sciences Approach

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