Machine learning assisted designing of polymers and refractive index prediction: Easy and fast screening of polymers from chemical space

For the selection of efficient materials capable of optical applicability, the property of refractive index (RI) of the material is considered extremely significant. Acquisition of RI values via empirical framework is difficult and prolonged task. Consequently, data-driven method provides a rapid alternative for estimating RI values. This study presents a fast framework that is based on machine learning (ML) approach to design novel polymers capable of performing in optical applications. The framework involves training of ML models to predict the RI values of polymers. Subsequently, 10,000 new polymers were generated utilizing the Breaking Retrosynthetically Interesting Chemical Substructures (BRICS) methodology and fast ML model is used to predict the RI values of newly generated polymers. Polymers exhibiting higher RI values were retained. The synthetic accessibility of these selected polymers was also assessed in order to facilitate the future empirical measurements. Furthermore, chemical similarity among the chosen polymers was also investigated and structural diversity was revealed among the selected polymers. This study is introducing fast and easy framework for the designing and screening of efficient materials. This framework can be modified to study other materials and properties. [Display omitted] •Machine learning models are trained to predict the refractive index.•Gradient boosting regressor is best model.•Database of new polymers is generated.•Generated database of polymers is visualized and analyzed.