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Title: nfp (Neural Fingerprint)

Abstract

Keras layers for end-to-end learning on molecular structure. Based on Keras, Tensorflow, and RDKit. Source code used in the study Message-passing neural networks for high-throughput polymer screening

Developers:
 [1]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
Release Date:
Project Type:
Open Source, Publicly Available Repository
Software Type:
Scientific
Licenses:
BSD 3-clause "New" or "Revised" License
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies Office (EE-3B)

Primary Award/Contract Number:
AC36-08GO28308
Code ID:
22185
Site Accession Number:
NREL SWR-19-13
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Country of Origin:
United States

Citation Formats

St. John, Peter, and USDOE Office of Energy Efficiency and Renewable Energy. nfp (Neural Fingerprint). Computer software. https://www.osti.gov//servlets/purl/1545629. USDOE Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies Office (EE-3B). 14 Jan. 2019. Web. doi:10.11578/dc.20190731.1.
St. John, Peter, & USDOE Office of Energy Efficiency and Renewable Energy. (2019, January 14). nfp (Neural Fingerprint) [Computer software]. https://www.osti.gov//servlets/purl/1545629. doi:10.11578/dc.20190731.1.
St. John, Peter, and USDOE Office of Energy Efficiency and Renewable Energy. nfp (Neural Fingerprint). Computer software. January 14, 2019. https://www.osti.gov//servlets/purl/1545629. doi:10.11578/dc.20190731.1.
@misc{osti_1545629,
title = {nfp (Neural Fingerprint)},
author = {St. John, Peter and USDOE Office of Energy Efficiency and Renewable Energy},
abstractNote = {Keras layers for end-to-end learning on molecular structure. Based on Keras, Tensorflow, and RDKit. Source code used in the study Message-passing neural networks for high-throughput polymer screening},
url = {https://www.osti.gov//servlets/purl/1545629},
doi = {10.11578/dc.20190731.1},
year = {2019},
month = {1},
note =
}

Software:
Publicly Accessible Repository
https://github.com/NREL/nfp

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