A computational structure–property relationship study of glass transition temperatures for a diverse set of polymers
M Chen, F Jabeen, B Rasulev… - Journal of Polymer …, 2018 - Wiley Online Library
The glass transition temperature (Tg) is one of the most important properties affecting the
stability of a polymeric material. A cheminformatics‐based approach has been employed to …
stability of a polymeric material. A cheminformatics‐based approach has been employed to …
Prediction of the glass-transition temperatures of linear homo/heteropolymers and cross-linked epoxy resins
This work proposes a unified approach to predict glass-transition temperatures (T g) of linear
homo/heteropolymers and cross-linked epoxy resins by machine-learning approaches …
homo/heteropolymers and cross-linked epoxy resins by machine-learning approaches …
Benchmarking machine learning models for polymer informatics: an example of glass transition temperature
In the field of polymer informatics, utilizing machine learning (ML) techniques to evaluate the
glass transition temperature T g and other properties of polymers has attracted extensive …
glass transition temperature T g and other properties of polymers has attracted extensive …
Molecular-based guide to predict the pH of eutectic solvents: promoting an efficient design approach for new green solvents
T Lemaoui, F Abu Hatab, AS Darwish… - ACS Sustainable …, 2021 - ACS Publications
The case of sustainable solvents is of great interest both academically and industrially. With
research communities becoming more aware of the negative impacts of conventional …
research communities becoming more aware of the negative impacts of conventional …
[HTML][HTML] Predicting polymers' glass transition temperature by a chemical language processing model
We propose a chemical language processing model to predict polymers' glass transition
temperature (T g) through a polymer language (SMILES, Simplified Molecular Input Line …
temperature (T g) through a polymer language (SMILES, Simplified Molecular Input Line …
Predicting glass transition of amorphous polymers by application of cheminformatics and molecular dynamics simulations
Predicting the glass-transition temperatures (T g) of glass-forming polymers is of critical
importance as it governs the thermophysical properties of polymeric materials. The …
importance as it governs the thermophysical properties of polymeric materials. The …
A new accurate neural network quantitative structure-property relationship for prediction of θ (lower critical solution temperature) of polymer solutions
F Gharagheizi - e-Polymers, 2007 - degruyter.com
In this study, a new neural network quantitative structure-property relationship model for
prediction of θ (LCST) of polymer solutions is presented. The parameters of this model are …
prediction of θ (LCST) of polymer solutions is presented. The parameters of this model are …
Estimation of aniline point temperature of pure hydrocarbons: A quantitative structure− property relationship approach
F Gharagheizi, B Tirandazi… - Industrial & Engineering …, 2009 - ACS Publications
In the present work, a quantitative structure− property relationship (QSPR) study is
performed to predict the aniline point temperature of pure hydrocarbon components. As a …
performed to predict the aniline point temperature of pure hydrocarbon components. As a …
Support vector machine-based QSPR for the prediction of glass transition temperatures of polymers
X Yu - Fibers and Polymers, 2010 - Springer
In this study, the support vector machine (SVM), as a novel type of learning machine, for the
first time, was used to construct a quantitative structure-property relationship model for the …
first time, was used to construct a quantitative structure-property relationship model for the …
Prediction of the glass transition temperature of (meth) acrylic polymers containing phenyl groups by recursive neural network
C Bertinetto, C Duce, A Micheli, R Solaro, A Starita… - Polymer, 2007 - Elsevier
A recursive neural network QSPR model that can take directly molecular structures as input
was applied to the prediction of the glass transition temperature of 277 poly (meth) acrylates …
was applied to the prediction of the glass transition temperature of 277 poly (meth) acrylates …