DOI: 10.1038/srep20952. Machine Learning Strategy for Accelerated Design of Polymer Dielectrics

Machine Learning Strategy for Accelerated Design of Polymer Dielectrics

10.1038/srep20952

Crossref journal-article

Springer Science and Business Media LLC

Scientific Reports (297)

Abstract

AbstractThe ability to efficiently design new and advanced dielectric polymers is hampered by the lack of sufficient, reliable data on wide polymer chemical spaces and the difficulty of generating such data given time and computational/experimental constraints. Here, we address the issue of accelerating polymer dielectrics design by extracting learning models from data generated by accurate state-of-the-art first principles computations for polymers occupying an important part of the chemical subspace. The polymers are ‘fingerprinted’ as simple, easily attainable numerical representations, which are mapped to the properties of interest using a machine learning algorithm to develop an on-demand property prediction model. Further, a genetic algorithm is utilised to optimise polymer constituent blocks in an evolutionary manner, thus directly leading to the design of polymers with given target properties. While this philosophy of learning to make instant predictions and design is demonstrated here for the example of polymer dielectrics, it is equally applicable to other classes of materials as well.

Bibliography

Mannodi-Kanakkithodi, A., Pilania, G., Huan, T. D., Lookman, T., & Ramprasad, R. (2016). Machine Learning Strategy for Accelerated Design of Polymer Dielectrics. Scientific Reports, 6(1).

Authors 5

Arun Mannodi-Kanakkithodi (first)
Ghanshyam Pilania (additional)
Tran Doan Huan (additional)
Turab Lookman (additional)
Rampi Ramprasad (additional)

References 52 Referenced 314

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Dates

Type	When
Created	9 years, 6 months ago (Feb. 15, 2016, 5:39 a.m.)
Deposited	2 years, 7 months ago (Jan. 4, 2023, 8:26 a.m.)
Indexed	4 days, 5 hours ago (Aug. 19, 2025, 6:24 a.m.)
Issued	9 years, 6 months ago (Feb. 15, 2016)
Published	9 years, 6 months ago (Feb. 15, 2016)
Published Online	9 years, 6 months ago (Feb. 15, 2016)

Funders 0

None

BibTeX

@article{Mannodi_Kanakkithodi_2016, title={Machine Learning Strategy for Accelerated Design of Polymer Dielectrics}, volume={6}, ISSN={2045-2322}, url={http://dx.doi.org/10.1038/srep20952}, DOI={10.1038/srep20952}, number={1}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Mannodi-Kanakkithodi, Arun and Pilania, Ghanshyam and Huan, Tran Doan and Lookman, Turab and Ramprasad, Rampi}, year={2016}, month=feb }

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