A deep neural network for accurate and robust prediction of the glass transition temperature of polyhydroxyalkanoate homo-and copolymers
… prediction can be as crucial as the prediction’s accuracy for chemical applications. The DNN
model belongs to the category of black-box models… of PHA homopolymers and copolymers. …
model belongs to the category of black-box models… of PHA homopolymers and copolymers. …
Machine learning for melting temperature predictions and design in polyhydroxyalkanoate-based biopolymers
KK Bejagam, J Lalonde, CN Iverson… - The Journal of …, 2022 - ACS Publications
… developed glass transition temperature (T g ) prediction … -based homopolymers and binary
copolymers were gathered … of the T m and T g prediction models using a principal component …
copolymers were gathered … of the T m and T g prediction models using a principal component …
Multitask Neural Network for Mapping the Glass Transition and Melting Temperature Space of Homo- and Co-Polyhydroxyalkanoates Using σProfiles Molecular …
… predicting the glass transition temperature (T g ) and melting temperature (T m ) of PHA
homopolymers and copolymers. … , in this case, for predicting the glass transition (T g ) and melting …
homopolymers and copolymers. … , in this case, for predicting the glass transition (T g ) and melting …
Predicting the Glass Transition Temperature of Biopolymers via High-Throughput Molecular Dynamics Simulations and Machine Learning
… glass transition temperature of a series of 58 homopolymers, which exhibit good agreement
with experiments, and 488 copolymers… polymers; for instance, polyhydroxyalkanoate-based …
with experiments, and 488 copolymers… polymers; for instance, polyhydroxyalkanoate-based …
A machine learning framework for predicting the glass transition temperature of homopolymers
T Nguyen, M Bavarian - Industrial & Engineering Chemistry …, 2022 - ACS Publications
… of polymers, the glass transition temperature is a key property in … Here, to predict the glass
transition temperatures of polymers, … for improving the models’ prediction. Here, for the tested …
transition temperatures of polymers, … for improving the models’ prediction. Here, for the tested …
Machine learning glass transition temperature of styrenic random copolymers
Y Zhang, X Xu - Journal of Molecular Graphics and Modelling, 2021 - Elsevier
… Predictive modeling of glass transition temperature on polyhydroxyalkanoate homopolymers
and copolymers is developed through … The parametrization of θ in this case is then: θ m …
and copolymers is developed through … The parametrization of θ in this case is then: θ m …
Composition and configuration dependence of glass-transition temperature in binary copolymers and blends of polyhydroxyalkanoate biopolymers
KK Bejagam, CN Iverson, BL Marrone… - Macromolecules, 2021 - ACS Publications
… PHA homopolymers, we systematically explore these chemical trends for glass-transition
temperature (T g ) in PHA copolymers and … forming copolymers in each case. More specifically, …
temperature (T g ) in PHA copolymers and … forming copolymers in each case. More specifically, …
Benchmarking machine learning models for polymer informatics: an example of glass transition temperature
… the ML models on the Data set_1 of homopolymers and then evaluate their performances
using the unlabeled homopolymers in … Therefore, we use the polystyrene case as a qualitative …
using the unlabeled homopolymers in … Therefore, we use the polystyrene case as a qualitative …
Elucidating the physicochemical basis of the glass transition temperature in linear polyurethane elastomers with machine learning
… Even in homopolymers, this dynamic transition is heterogeneous, and glassy domains on …
The predictive models for T g in polyolefins, polyacrylates, and polyhydroxyalkanoates depend …
The predictive models for T g in polyolefins, polyacrylates, and polyhydroxyalkanoates depend …
Predicting polymers' glass transition temperature by a chemical language processing model
… However, it is not the case when it comes to polymer science and engineering, such as …
While the polymers in this study are homopolymers, the framework is general and can be …
While the polymers in this study are homopolymers, the framework is general and can be …