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 …

Polymer informatics with multi-task learning

C Kuenneth, AC Rajan, H Tran, L Chen, C Kim… - Patterns, 2021 - cell.com
Modern data-driven tools are transforming application-specific polymer development cycles.
Surrogate models that can be trained to predict properties of polymers are becoming …

Machine learning for polymeric materials: an introduction

MM Cencer, JS Moore, RS Assary - Polymer International, 2022 - Wiley Online Library
Polymers are incredibly versatile materials and have become ubiquitous. Increasingly,
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 …

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 …

Polymer genome: a data-powered polymer informatics platform for property predictions

C Kim, A Chandrasekaran, TD Huan… - The Journal of …, 2018 - ACS Publications
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 …

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 …

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 …

Machine-learning-based predictions of polymer and postconsumer recycled polymer properties: a comprehensive review

N Andraju, GW Curtzwiler, Y Ji, E Kozliak… - … Applied Materials & …, 2022 - ACS Publications
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 …

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 …