Application of machine learning‐based read‐across structure‐property relationship (RASPR) as a new tool for predictive modelling: Prediction of power conversion efficiency (PCE) for selected classes of organic dyes in dye‐sensitized solar cells (DSSCs)

Abstract The application of various in‐silico ‐based approaches for the prediction of various properties of materials has been an effective alternative to experimental methods. Recently, the concepts of Quantitative structure‐property relationship (QSPR) and read‐across (RA) methods were merged to develop a new emerging chemoinformatic tool: read‐across structure‐property relationship (RASPR). The RASPR method can be applicable to both large and small datasets as it uses various similarity and error‐based measures. It has also been observed that RASPR models tend to have an increased external predictivity compared to the corresponding QSPR models. In this study, we have modeled the power conversion efficiency (PCE) of organic dyes used in dye‐sensitized solar cells (DSSCs) by using the quantitative RASPR (q‐RASPR) method. We have used relatively larger classes of organic dyes–Phenothiazines (n=207), Porphyrins (n=281), and Triphenylamines (n=229) for the modelling purpose. We have divided each of the datasets into training and test sets in 3 different combinations, and with the training sets we have developed three different QSPR models with structural and physicochemical descriptors and validated them with the corresponding test sets. These corresponding modeled descriptors were used to calculate the RASPR descriptors using a Java‐based tool RASAR Descriptor Calculator v2.0 ( https://sites.google.com/jadavpuruniversity.in/dtc‐lab‐software/home ), and then data fusion was performed by pooling the previously selected structural and physicochemical descriptors with the calculated RASPR descriptors. Further feature selection algorithm was employed to develop the final RASPR PLS models. Here, we also developed different machine learning (ML) models with the descriptors selected in the QSPR PLS and RASPR PLS models, and it was found that models with RASPR descriptors superseded in external predictivity the models with only structural and physicochemical descriptors: RMSEP reduced for phenothiazines from 1.16–1.25 to 1.07–1.18, for porphyrins from 1.60–1.79 to 1.45–1.53, for triphenylamines from 1.27–1.54 to 1.20–1.47.