Replication Data for: Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

Sun, Lixin; Vandermause, Jonathan; Batzner, Simon; Xie, Yu; Clark, David; Chen, Wei; Kozinsky, Boris

doi:10.7910/DVN/UEK4YH

Title: Replication Data for: Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

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Abstract

The data underlying this published work have been made publicly available in this repository as part of the IMASC Data Management Plan. This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0012573.

Authors:

Sun, Lixin; Vandermause, Jonathan; Batzner, Simon; Xie, Yu; Clark, David; Chen, Wei; Kozinsky, Boris

Harvard Univ., Cambridge, MA (United States); OSTI
Harvard Univ., Cambridge, MA (United States)

Publication Date:: Tue May 17 04:00:00 UTC 2022

DOE Contract Number:: SC0012573

Research Org.:: Harvard Univ., Cambridge, MA (United States). Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC) (EFRC)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

OSTI Identifier:: 1873115

DOI:: https://doi.org/10.7910/DVN/UEK4YH

Citation Formats


                    Sun, Lixin, Vandermause, Jonathan, Batzner, Simon, Xie, Yu, Clark, David, Chen, Wei, and Kozinsky, Boris. Replication Data for: Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events.  United States: N. p., 2022. 
        Web.  doi:10.7910/DVN/UEK4YH.

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                    Sun, Lixin, Vandermause, Jonathan, Batzner, Simon, Xie, Yu, Clark, David, Chen, Wei, & Kozinsky, Boris. Replication Data for: Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events.  United States.  doi:https://doi.org/10.7910/DVN/UEK4YH

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                    Sun, Lixin, Vandermause, Jonathan, Batzner, Simon, Xie, Yu, Clark, David, Chen, Wei, and Kozinsky, Boris. 2022.  
"Replication Data for: Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events".  United States.  doi:https://doi.org/10.7910/DVN/UEK4YH.  https://www.osti.gov/servlets/purl/1873115. Pub date:Tue May 17 04:00:00 UTC 2022

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@article{osti_1873115,

  title        = {Replication Data for: Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events},

  author       = {Sun, Lixin and Vandermause, Jonathan and Batzner, Simon and Xie, Yu and Clark, David and Chen, Wei and Kozinsky, Boris},

  abstractNote = {The data underlying this published work have been made publicly available in this repository as part of the IMASC Data Management Plan. This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0012573.},

  doi          = {10.7910/DVN/UEK4YH},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 17 04:00:00 UTC 2022},

  month        = {Tue May 17 04:00:00 UTC 2022}

}

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DOI: https://doi.org/10.7910/DVN/UEK4YH

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