Journal
MACROMOLECULAR RAPID COMMUNICATIONS
Volume 27, Issue 9, Pages 711-715Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/marc.200600026
Keywords
cheminformatics; glass transition; QSPR; recursive neural networks; structure-property relations
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We propose a new approach for predicting polymer properties from structured molecular representations based on recursive neural networks. To this aim, a structured representation is designed for the modeling of polymer structures. This representation can also account for average macromolecule characteristics. Preliminarily, this model is applied to the calculation of the T-g of (meth)acrylic polymers with different stereoregularity.
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