Benchmarking machine learning models for polymer informatics: an example of glass transition temperature

L Tao, V Varshney, Y Li - Journal of Chemical Information and …, 2021 - ACS Publications
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 …

Predicting polymers' glass transition temperature by a chemical language processing model

G Chen, L Tao, Y Li - Polymers, 2021 - mdpi.com
We propose a chemical language processing model to predict polymers' glass transition
temperature (T g) through a polymer language (SMILES, Simplified Molecular Input Line …

[PDF][PDF] Machine learning discovery of high-temperature polymers

L Tao, G Chen, Y Li - Patterns, 2021 - cell.com
To formulate a machine learning (ML) model to establish the polymer's structure-property
correlation for glass transition temperature T g, we collect a diverse set of nearly 13,000 real …

From chemical structure to quantitative polymer properties prediction through convolutional neural networks

LA Miccio, GA Schwartz - Polymer, 2020 - Elsevier
In this work convolutional-fully connected neural networks were designed and trained to
predict the glass transition temperature of polymers based only on their chemical structure …

Copolymer informatics with multitask deep neural networks

C Kuenneth, W Schertzer, R Ramprasad - Macromolecules, 2021 - ACS Publications
Polymer informatics tools have been recently gaining ground to efficiently and effectively
develop, design, and discover new polymers that meet specific application needs. So far …

Impact of dataset uncertainties on machine learning model predictions: the example of polymer glass transition temperatures

A Jha, A Chandrasekaran, C Kim… - … and Simulation in …, 2019 - iopscience.iop.org
Over the past decade, there has been a resurgence in the importance of data-driven
techniques in materials science and engineering. The utilization of state-of-the art …

Machine learning with enormous “synthetic” data sets: Predicting glass transition temperature of polyimides using graph convolutional neural networks

IV Volgin, PA Batyr, AV Matseevich, AY Dobrovskiy… - ACS …, 2022 - ACS Publications
In the present work, we address the problem of utilizing machine learning (ML) methods to
predict the thermal properties of polymers by establishing “structure–property” relationships …

Predicting glass transition of amorphous polymers by application of cheminformatics and molecular dynamics simulations

A Karuth, A Alesadi, W Xia, B Rasulev - Polymer, 2021 - Elsevier
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 …

Machine learning in polymer informatics

W Sha, Y Li, S Tang, J Tian, Y Zhao, Y Guo, W Zhang… - InfoMat, 2021 - Wiley Online Library
Polymers have been widely used in energy storage, construction, medicine, aerospace, and
so on. However, the complexity of chemical composition and morphology of polymers has …

Machine learning glass transition temperature of polyacrylamides using quantum chemical descriptors

Y Zhang, X Xu - Polymer Chemistry, 2021 - pubs.rsc.org
Glass transition temperature, Tg, is an important thermophysical property of
polyacrylamides, which can be difficult to determine experimentally and resource-intensive …