Emerging trends in machine learning: A polymer perspective

TB Martin, DJ Audus - ACS Polymers Au, 2023 - ACS Publications
In the last five years, there has been tremendous growth in machine learning and artificial
intelligence as applied to polymer science. Here, we highlight the unique challenges …

[HTML][HTML] Applied machine learning as a driver for polymeric biomaterials design

SM McDonald, EK Augustine, Q Lanners… - Nature …, 2023 - nature.com
Polymers are ubiquitous to almost every aspect of modern society and their use in medical
products is similarly pervasive. Despite this, the diversity in commercial polymers used in …

Machine learning enables interpretable discovery of innovative polymers for gas separation membranes

J Yang, L Tao, J He, JR McCutcheon, Y Li - Science Advances, 2022 - science.org
Polymer membranes perform innumerable separations with far-reaching environmental
implications. Despite decades of research, design of new membrane materials remains a …

[HTML][HTML] A graph representation of molecular ensembles for polymer property prediction

M Aldeghi, CW Coley - Chemical Science, 2022 - pubs.rsc.org
Synthetic polymers are versatile and widely used materials. Similar to small organic
molecules, a large chemical space of such materials is hypothetically accessible …

[HTML][HTML] Artificial intelligence driven design of catalysts and materials for ring opening polymerization using a domain-specific language

NH Park, M Manica, J Born, JL Hedrick… - Nature …, 2023 - nature.com
Advances in machine learning (ML) and automated experimentation are poised to vastly
accelerate research in polymer science. Data representation is a critical aspect for enabling …

Featurization strategies for polymer sequence or composition design by machine learning

RA Patel, CH Borca, MA Webb - Molecular Systems Design & …, 2022 - pubs.rsc.org
The emergence of data-intensive scientific discovery and machine learning has dramatically
changed the way in which scientists and engineers approach materials design …

[HTML][HTML] 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 …

Understanding and modeling polymers: The challenge of multiple scales

F Schmid - ACS Polymers Au, 2022 - ACS Publications
Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …

Machine learning with enormous “synthetic” data sets: Predicting glass transition temperature of polyimides using graph convolutional neural networks

IV Volgin, PA Batyr, AV Matseevich, AY Dobrovskiy… - ACS …, 2022 - ACS Publications
In the present work, we address the problem of utilizing machine learning (ML) methods to
predict the thermal properties of polymers by establishing “structure–property” relationships …

The rise of machine learning in polymer discovery

C Yan, G Li - Advanced Intelligent Systems, 2023 - Wiley Online Library
In the recent decades, with rapid development in computing power and algorithms, machine
learning (ML) has exhibited its enormous potential in new polymer discovery. Herein, the …