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 …

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 …

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 …

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 …

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 …

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 …

Data-driven design of polymer-based biomaterials: high-throughput simulation, experimentation, and machine learning

RA Patel, MA Webb - ACS Applied Bio Materials, 2023 - ACS Publications
Polymers, with the capacity to tunably alter properties and response based on manipulation
of their chemical characteristics, are attractive components in biomaterials. Nevertheless …

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 …

Interpretable machine learning framework to predict the glass transition temperature of polymers

MJ Uddin, J Fan - Polymers, 2024 - mdpi.com
The glass transition temperature of polymers is a key parameter in meeting the application
requirements for energy absorption. Previous studies have provided some data from slow …

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 …