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 …
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 …
the design and identification of polymers with specific physical and chemical properties …
Machine learning discovery of high-temperature polymers
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 …
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 …
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 …
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 …
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
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 …
Deep learning based approach for prediction of glass transition temperature in polymers
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 …
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 …
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 …
properties of polymers based on their chemical structure and to localize and quantify the …