Virtual Screening of Conjugated Polymers for Organic Photovoltaic Devices Using Support Vector Machines and Ensemble Learning
Herein, we report virtual screening of potential semiconductor polymers for high-performance organic photovoltaic (OPV) devices using various machine learning algorithms. We particularly focus on support vector machine (SVM) and ensemble learning approaches. We found that the power conversion effici...
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Series: | International Journal of Polymer Science |
Online Access: | http://dx.doi.org/10.1155/2019/4538514 |
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doaj-2376d6153d8947f38c619ce443bd461a2020-11-24T21:32:29ZengHindawi LimitedInternational Journal of Polymer Science1687-94221687-94302019-01-01201910.1155/2019/45385144538514Virtual Screening of Conjugated Polymers for Organic Photovoltaic Devices Using Support Vector Machines and Ensemble LearningFang-Chung Chen0Department of Photonics, National Chiao Tung University, Hsinchu 30010, TaiwanHerein, we report virtual screening of potential semiconductor polymers for high-performance organic photovoltaic (OPV) devices using various machine learning algorithms. We particularly focus on support vector machine (SVM) and ensemble learning approaches. We found that the power conversion efficiencies of the device prepared with the polymer candidates can be predicted with their structure fingerprints as the only inputs. In other words, no preliminary knowledge about material properties was required. Additionally, the predictive performance could be further improved by “blending” the results of the SVM and random forest models. The resulting ensemble learning algorithm might open up a new opportunity for more precise, high-throughput virtual screening of conjugated polymers for OPV devices.http://dx.doi.org/10.1155/2019/4538514 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Fang-Chung Chen |
spellingShingle |
Fang-Chung Chen Virtual Screening of Conjugated Polymers for Organic Photovoltaic Devices Using Support Vector Machines and Ensemble Learning International Journal of Polymer Science |
author_facet |
Fang-Chung Chen |
author_sort |
Fang-Chung Chen |
title |
Virtual Screening of Conjugated Polymers for Organic Photovoltaic Devices Using Support Vector Machines and Ensemble Learning |
title_short |
Virtual Screening of Conjugated Polymers for Organic Photovoltaic Devices Using Support Vector Machines and Ensemble Learning |
title_full |
Virtual Screening of Conjugated Polymers for Organic Photovoltaic Devices Using Support Vector Machines and Ensemble Learning |
title_fullStr |
Virtual Screening of Conjugated Polymers for Organic Photovoltaic Devices Using Support Vector Machines and Ensemble Learning |
title_full_unstemmed |
Virtual Screening of Conjugated Polymers for Organic Photovoltaic Devices Using Support Vector Machines and Ensemble Learning |
title_sort |
virtual screening of conjugated polymers for organic photovoltaic devices using support vector machines and ensemble learning |
publisher |
Hindawi Limited |
series |
International Journal of Polymer Science |
issn |
1687-9422 1687-9430 |
publishDate |
2019-01-01 |
description |
Herein, we report virtual screening of potential semiconductor polymers for high-performance organic photovoltaic (OPV) devices using various machine learning algorithms. We particularly focus on support vector machine (SVM) and ensemble learning approaches. We found that the power conversion efficiencies of the device prepared with the polymer candidates can be predicted with their structure fingerprints as the only inputs. In other words, no preliminary knowledge about material properties was required. Additionally, the predictive performance could be further improved by “blending” the results of the SVM and random forest models. The resulting ensemble learning algorithm might open up a new opportunity for more precise, high-throughput virtual screening of conjugated polymers for OPV devices. |
url |
http://dx.doi.org/10.1155/2019/4538514 |
work_keys_str_mv |
AT fangchungchen virtualscreeningofconjugatedpolymersfororganicphotovoltaicdevicesusingsupportvectormachinesandensemblelearning |
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1725957382088949760 |