Prediction of physical properties of thermosetting resin by using machine learning and structural formulas of raw materials

Abstract

AbstractThermosetting resins are one of the most widely used functional materials in industrial applications. Although some of the physical properties of thermosetting resins are controlled by changing the functional groups of the raw materials or adjusting their mixing ratios, it was conventionally challenging to construct machine learning (ML) models, which include both mixing ratio and chemical information such as functional groups. To overcome this problem, we propose a machine learning approach based on extended circular fingerprint (ECFP) in this study. First, we predicted the classification of raw materials by the random forest, where ECFP was used as the explanatory variable. Then, we aggregated ECFP for each classification predicted by the random forest. After that, we constructed the prediction model by using the aggregated ECFP, feature quantities of reaction intermediates, and curing conditions of resin as explanatory variables. As a result, the model was able to predict in high accuracy (R^2 = 0.8), for example, the elastic modulus of thermosetting resins. Furthermore, we also show the result of verification of prediction accuracy in first step, such as using the one-hot-encording. Therefore, we confirmed that the properties of thermosetting resins could be predicted using mixed raw materials by the proposed method.