Polymer design using genetic algorithm and machine learning

C Kim, R Batra, L Chen, H Tran… - Computational Materials …, 2021 - Elsevier
Data driven or machine learning (ML) based methods have been recently used in materials
science to provide quick material property predictions. Although powerful and robust, these …

[HTML][HTML] A polymer dataset for accelerated property prediction and design

TD Huan, A Mannodi-Kanakkithodi, C Kim, V Sharma… - Scientific data, 2016 - nature.com
Emerging computation-and data-driven approaches are particularly useful for rationally
designing materials with targeted properties. Generally, these approaches rely on identifying …

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 …

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 …

Machine learning in combinatorial polymer chemistry

AJ Gormley, MA Webb - Nature Reviews Materials, 2021 - nature.com
The design of new functional polymers depends on the successful navigation of their
structure-function landscapes. Advances in combinatorial polymer chemistry and machine …

Neural-network-biased genetic algorithms for materials design: evolutionary algorithms that learn

TK Patra, V Meenakshisundaram… - ACS combinatorial …, 2017 - ACS Publications
Machine learning has the potential to dramatically accelerate high-throughput approaches
to materials design, as demonstrated by successes in biomolecular design and hard …

[HTML][HTML] Machine-learning-assisted de novo design of organic molecules and polymers: opportunities and challenges

G Chen, Z Shen, A Iyer, UF Ghumman, S Tang, J Bi… - Polymers, 2020 - mdpi.com
Organic molecules and polymers have a broad range of applications in biomedical,
chemical, and materials science fields. Traditional design approaches for organic molecules …

Polymer informatics: Current status and critical next steps

L Chen, G Pilania, R Batra, TD Huan, C Kim… - Materials Science and …, 2021 - Elsevier
Artificial intelligence (AI) based approaches are beginning to impact several domains of
human life, science and technology. Polymer informatics is one such domain where AI and …

A review on the application of molecular descriptors and machine learning in polymer design

Y Zhao, RJ Mulder, S Houshyar, TC Le - Polymer Chemistry, 2023 - pubs.rsc.org
Polymers are an important class of materials with vast arrays of physical and chemical
properties and have been widely used in many applications and industrial products …

Machine learning for the discovery, design, and engineering of materials

C Duan, A Nandy, HJ Kulik - Annual Review of Chemical and …, 2022 - annualreviews.org
Machine learning (ML) has become a part of the fabric of high-throughput screening and
computational discovery of materials. Despite its increasingly central role, challenges …