Virtual Screening of Conjugated Polymers for Organic Photovoltaic Devices Using Support Vector Machines and Ensemble Learning

Abstract

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.