Machine Learning-Based Prediction of Polymer Properties Using Structure–Property Relationship Modeling

The rapid advancement of Machine Learning (ML) has significantly transformed polymer science by enabling efficient prediction and design of polymer properties through high-throughput screening. However, current methods still struggle with nonlinear Structure–Property Relationships (SPRs), limited dataset standardization, and computational inefficiency, which restrict prediction accuracy and interpretability. This study proposes a comprehensive ML-based framework for predicting polymer properties and identifying SPRs. The approach integrates data preprocessing, molecular descriptor and topological index–based feature extraction, iterative feature selection, and XGBoost predictive modeling. Model hyperparameters are optimized using the Starfish Optimization Algorithm (SOA) to enhance performance and efficiency. Model interpretability is achieved through SHapley Additive exPlanations (SHAP) and Local Interpretable Model-Agnostic Explanations (LIME), providing both global and local insights into the influence of molecular features on polymer properties. Experimental evaluation on the PolyOne dataset demonstrates strong predictive performance, with R2 values exceeding 0.92, mean absolute error (MAE) below 0.08, and root mean square error (RMSE) under 0.12 for key physical and optical polymer properties. Overall, the proposed framework effectively balances accuracy, computational efficiency, and interpretability, offering a robust and practical tool for accelerating polymer design while enhancing understanding of molecular structure–property relationships.