A graph representation of molecular ensembles for polymer property prediction

Author(s)
Aldeghi, Matteo; Coley, Connor W
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Creative Commons Attribution NonCommercial License 3.0 https://creativecommons.org/licenses/by-nc/3.0/
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Abstract
<jats:p>A graph representation that captures critical features of polymeric materials and an associated graph neural network achieve superior accuracy to off-the-shelf cheminformatics methodologies.</jats:p>
Date issued
2022-05-17
URI
https://hdl.handle.net/1721.1/146009
Department
Massachusetts Institute of Technology. Department of Chemical Engineering; Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science
Journal
Chemical Science
Publisher
Royal Society of Chemistry (RSC)
Citation
Aldeghi, Matteo and Coley, Connor W. 2022. "A graph representation of molecular ensembles for polymer property prediction." Chemical Science, 13 (35).
Version: Final published version
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