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 …

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 …

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 …

Prediction and Interpretability of Glass Transition Temperature of Homopolymers by Data-Augmented Graph Convolutional Neural Networks

J Hu, Z Li, J Lin, L Zhang - ACS Applied Materials & Interfaces, 2023 - ACS Publications
Establishing the structure–property relationship by machine learning (ML) models is
extremely valuable for accelerating the molecular design of polymers. However, existing ML …

Estimation and Prediction of the Polymers' Physical Characteristics Using the Machine Learning Models

IP Malashin, VS Tynchenko, VA Nelyub, AS Borodulin… - Polymers, 2023 - mdpi.com
This article investigates the utility of machine learning (ML) methods for predicting and
analyzing the diverse physical characteristics of polymers. Leveraging a rich dataset of …

A neural network approach to prediction of glass transition temperature of polymers

X Chen, L Sztandera… - International Journal of …, 2008 - Wiley Online Library
Polymeric materials are finding increasing application in commercial optical communication
systems. Taking advantage of techniques from the field of artificial intelligence, the goal of …

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 …

Deep learning based approach for prediction of glass transition temperature in polymers

S Goswami, R Ghosh, A Neog, B Das - Materials Today: Proceedings, 2021 - Elsevier
Abstract Glass Transition Temperature is one of the most studied fields in material science
and measurement of Glass Transition Temperatures for the ever-expanding list of polymers …

Neural network prediction of glass-transition temperatures from monomer structure

SJ Joyce, DJ Osguthorpe, JA Padgett… - Journal of the Chemical …, 1995 - pubs.rsc.org
Our goal is to establish the applicability of artificial neural networks to the prediction of
physical and mechanical polymer properties from their monomer structures alone. We …

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 …