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Developing a Suitable Model for Water Uptake for Biodegradable Polymers Using Small Training Sets

Journal article published in 2016 by Loreto M. Valenzuela ORCID, Doyle D. Knight, Joachim Kohn
This paper is available in a repository.
This paper is available in a repository.

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Preprint: policy unknown
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Abstract

Prediction of the dynamic properties of water uptake across polymer libraries can accelerate polymer selection for a specific application. We first built semiempirical models using Artificial Neural Networks and all water uptake data, as individual input. These models give very good correlations (R2>0.78 for test set) but very low accuracy on cross-validation sets (less than 19% of experimental points within experimental error). Instead, using consolidated parameters like equilibrium water uptake a good model is obtained (R2=0.78 for test set), with accurate predictions for 50% of tested polymers. The semiempirical model was applied to the 56-polymer library of L-tyrosine-derived polyarylates, identifying groups of polymers that are likely to satisfy design criteria for water uptake. This research demonstrates that a surrogate modeling effort can reduce the number of polymers that must be synthesized and characterized to identify an appropriate polymer that meets certain performance criteria.