Copolymer informatics with multitask deep neural networks
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 …
develop, design, and discover new polymers that meet specific application needs. So far …
Polymer informatics with multi-task learning
Modern data-driven tools are transforming application-specific polymer development cycles.
Surrogate models that can be trained to predict properties of polymers are becoming …
Surrogate models that can be trained to predict properties of polymers are becoming …
Machine learning for polymeric materials: an introduction
Polymers are incredibly versatile materials and have become ubiquitous. Increasingly,
researchers are using data science and polymer informatics to design new materials and …
researchers are using data science and polymer informatics to design new materials and …
Polymer graph neural networks for multitask property learning
O Queen, GA McCarver, S Thatigotla… - npj Computational …, 2023 - nature.com
The prediction of a variety of polymer properties from their monomer composition has been a
challenge for material informatics, and their development can lead to a more effective …
challenge for material informatics, and their development can lead to a more effective …
Representing polymers as periodic graphs with learned descriptors for accurate polymer property predictions
ER Antoniuk, P Li, B Kailkhura… - Journal of Chemical …, 2022 - ACS Publications
Accurately predicting new polymers' properties with machine learning models apriori to
synthesis has potential to significantly accelerate new polymers' discovery and …
synthesis has potential to significantly accelerate new polymers' discovery and …
Polymer genome: a data-powered polymer informatics platform for property predictions
The recent successes of the Materials Genome Initiative have opened up new opportunities
for data-centric informatics approaches in several subfields of materials research, including …
for data-centric informatics approaches in several subfields of materials research, including …
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 …
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 …
Machine-learning-based predictions of polymer and postconsumer recycled polymer properties: a comprehensive review
There has been a tremendous increase in demand for virgin and postconsumer recycled
(PCR) polymers due to their wide range of chemical and physical characteristics. Despite …
(PCR) polymers due to their wide range of chemical and physical characteristics. Despite …
polyBERT: a chemical language model to enable fully machine-driven ultrafast polymer informatics
C Kuenneth, R Ramprasad - Nature Communications, 2023 - nature.com
Polymers are a vital part of everyday life. Their chemical universe is so large that it presents
unprecedented opportunities as well as significant challenges to identify suitable application …
unprecedented opportunities as well as significant challenges to identify suitable application …