skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Message-passing neural networks for high-throughput polymer screening

Authors:
ORCiD logo [1]; ORCiD logo [2];  [2];  [3];  [4]; ORCiD logo [1];  [3]; ORCiD logo [2]
  1. Biosciences Center, National Renewable Energy Laboratory, Golden, Colorado 80401-3393, USA
  2. Computational Science Center, National Renewable Energy Laboratory, Golden, Colorado 80401-3393, USA
  3. National Biaoenergy Center, National Renewable Energy Laboratory, Golden, Colorado 80401-3393, USA
  4. Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523-1872, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1527066
Grant/Contract Number:  
AC36-08GO28308
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 150 Journal Issue: 23; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

St. John, Peter C., Phillips, Caleb, Kemper, Travis W., Wilson, A. Nolan, Guan, Yanfei, Crowley, Michael F., Nimlos, Mark R., and Larsen, Ross E. Message-passing neural networks for high-throughput polymer screening. United States: N. p., 2019. Web. doi:10.1063/1.5099132.
St. John, Peter C., Phillips, Caleb, Kemper, Travis W., Wilson, A. Nolan, Guan, Yanfei, Crowley, Michael F., Nimlos, Mark R., & Larsen, Ross E. Message-passing neural networks for high-throughput polymer screening. United States. doi:10.1063/1.5099132.
St. John, Peter C., Phillips, Caleb, Kemper, Travis W., Wilson, A. Nolan, Guan, Yanfei, Crowley, Michael F., Nimlos, Mark R., and Larsen, Ross E. Fri . "Message-passing neural networks for high-throughput polymer screening". United States. doi:10.1063/1.5099132.
@article{osti_1527066,
title = {Message-passing neural networks for high-throughput polymer screening},
author = {St. John, Peter C. and Phillips, Caleb and Kemper, Travis W. and Wilson, A. Nolan and Guan, Yanfei and Crowley, Michael F. and Nimlos, Mark R. and Larsen, Ross E.},
abstractNote = {},
doi = {10.1063/1.5099132},
journal = {Journal of Chemical Physics},
number = 23,
volume = 150,
place = {United States},
year = {2019},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.5099132

Save / Share:

Works referenced in this record:

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
  • Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
  • DOI: 10.1021/ja00051a040

Design Rules for Donors in Bulk-Heterojunction Solar Cells—Towards 10 % Energy-Conversion Efficiency
journal, March 2006

  • Scharber, M. C.; Mühlbacher, D.; Koppe, M.
  • Advanced Materials, Vol. 18, Issue 6, p. 789-794
  • DOI: 10.1002/adma.200501717