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 …
Polymer informatics beyond homopolymers
Polymers are diverse and versatile materials that have met a wide range of material
application demands. They come in several flavors and architectures (eg, homopolymers …
application demands. They come in several flavors and architectures (eg, homopolymers …
Modeling glass transition temperatures of epoxy systems: a machine learning study
S Meier, RQ Albuquerque, M Demleitner… - Journal of Materials …, 2022 - Springer
The use of machine learning (ML) models to screen new materials is becoming increasingly
common as they accelerate material discovery and increase sustainability. In this work, the …
common as they accelerate material discovery and increase sustainability. In this work, the …
Modified group contribution scheme to predict the glass-transition temperature of homopolymers through a limiting property dataset
Y Yang, X Zou, H Ye, W Zhu, H Dong, M Bi - ACS omega, 2020 - ACS Publications
Previous studies on glass-transition temperature (T g) prediction mainly focus on developing
diverse methods with higher regression accuracy, but very little attention has been paid to …
diverse methods with higher regression accuracy, but very little attention has been paid to …
Mapping chemical structure–glass transition temperature relationship through artificial intelligence
LA Miccio, GA Schwartz - Macromolecules, 2021 - ACS Publications
Artificial neural networks (ANNs) have been successfully used in the past to predict different
properties of polymers based on their chemical structure and to localize and quantify the …
properties of polymers based on their chemical structure and to localize and quantify the …
Machine-learning-based predictive modeling of glass transition temperatures: a case of polyhydroxyalkanoate homopolymers and copolymers
Polyhydroxyalkanoate-based polymers—being ecofriendly, biosynthesizable, and
economically viable and possessing a broad range of tunable properties—are currently …
economically viable and possessing a broad range of tunable properties—are currently …
Explainability and extrapolation of machine learning models for predicting the glass transition temperature of polymers
A Babbar, S Ragunathan, D Mitra… - Journal of Polymer …, 2024 - Wiley Online Library
Abstract Machine learning (ML) offers promising tools to develop surrogate models for
polymers' structure–property relations. Surrogate models can be built upon existing polymer …
polymers' structure–property relations. Surrogate models can be built upon existing polymer …
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 …
A machine learning framework for predicting the glass transition temperature of homopolymers
T Nguyen, M Bavarian - Industrial & Engineering Chemistry …, 2022 - ACS Publications
Technological advances and the need for new polymers necessitate continuous research in
the design and identification of polymers with specific physical and chemical properties …
the design and identification of polymers with specific physical and chemical properties …
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 …