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Prediction of Polymer Properties from their Structure by Recursive Neural Networks

✍ Scribed by Celia Duce; Alessio Micheli; Antonina Starita; Maria Rosaria Tiné; Roberto Solaro

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
213 KB
Volume
27
Category
Article
ISSN
1022-1336

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✦ Synopsis

Abstract

Summary: 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.

Representation of poly(methyl methacrylate) as a chemical tree and unfolding of the encoding process through its structure.

magnified imageRepresentation of poly(methyl methacrylate) as a chemical tree and unfolding of the encoding process through its structure.

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