Malhotra Prateek, Biswas Subhayan, Sharma Ganesh D
Department of Physics, The LNM Institute of Information Technology, Jamdoli, Jaipur, Rajasthan 302031, India.
ACS Appl Mater Interfaces. 2023 Aug 9;15(31):37741-37747. doi: 10.1021/acsami.3c08068. Epub 2023 Jul 25.
Organic solar cells (OSCs) have emerged as a promising technology for renewable energy generation, and researchers are constantly exploring ways to improve their efficiency. For prediction of photovoltaic properties in OSCs, many machine learning models have been used in the past. All the models are used with fixed molecular descriptors and molecular fingerprints as input for power conversion efficiency (PCE) prediction. Recently, the graph neural network (GNN), which can model graph structures of the molecule, has received increasing attention as a method that could potentially overcome the limitations of fixed descriptors by learning the task-specific representations using graph convolutions. In this study, we have used the directed message passing neural network (D-MPNN), an emerging type of GNN for predicting PCE of organic solar cells, and the results are compared for the same train and test set with fixed descriptors and fingerprints. The excellent performance demonstrated by the D-MPNN model in this investigation highlights its potential for predicting PCE, surpassing the limitations of conventional fixed descriptors.
有机太阳能电池(OSC)已成为一种有前景的可再生能源发电技术,研究人员不断探索提高其效率的方法。过去,许多机器学习模型被用于预测有机太阳能电池的光伏特性。所有这些模型都使用固定的分子描述符和分子指纹作为功率转换效率(PCE)预测的输入。最近,能够对分子的图结构进行建模的图神经网络(GNN)作为一种可能通过使用图卷积学习特定任务表示来克服固定描述符局限性的方法,受到了越来越多的关注。在本研究中,我们使用了有向消息传递神经网络(D-MPNN),这是一种用于预测有机太阳能电池PCE的新型GNN,并将相同训练集和测试集使用固定描述符和指纹的结果与之进行比较。D-MPNN模型在本次研究中展现出的优异性能突出了其预测PCE的潜力,超越了传统固定描述符的局限性。