ALFABET™ and nfp (Neural Fingerprint) [SWR-19-13]

Software · Mon Jan 14 00:00:00 EST 2019

DOI:https://doi.org/10.11578/dc.20190731.1· OSTI ID:1545629 · Code ID:22185

St. John, Peter ^[1]

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1. National Renewable Energy Lab. (NREL), Golden, CO (United States)

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. SEE ALSO https://github.com/NREL/alfabet

• Short Name / Acronym: nfp and ALFABET™
• Project Type: Open Source, Publicly Available Repository
• Site Accession Number: NREL SWR-19-13
• Software Type: Scientific
• License(s): BSD 3-clause "New" or "Revised" License
• Programming Language(s): Python
• Research Organization: National Renewable Energy Laboratory (NREL), Golden, CO (United States)
• Sponsoring Organization: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Bioenergy Technologies Office

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  Primary Award/Contract Number:

  AC36-08GO28308
• DOE Contract Number: AC36-08GO28308
• Code ID: 22185
• OSTI ID: 1545629
• Country of Origin: United States