An informed regression-based knowledge distillation framework for simultaneous prediction of physical and mechanical...

Epoxy polymers are widely used due to their multifunctional properties, however their complex 3D molecular structure, multi-component nature, and lack of curated datasets have limited the application of machine learning (ML) for these materials.Existing ML studies are largely restricted to simulation data, specific properties, or narrow constituent ranges. To address these limitations, we developed an Informed Regression-based Knowledge Distillation (R-KD) framework for predicting multiple physical (glass transition temperature, density) and mechanical properties (elastic modulus, tensile strength, flexural strength, adhesive strength) of thermoset epoxy polymers. The model was trained on experimental literature data covering diverse monomer classes (9 resins, 37 hardeners). The best-performing single-task regression model per target property serves as teacher model capturing nonlinear feature-property relationships, while a unified neural network student model learns distilled knowledge across all properties simultaneously. By encoding the target property as an input feature, the student model leverages cross-property correlations. Molecular-level descriptors extracted from SMILES representations using RDKit create a physics-informed model. Comparative analysis demonstrates superior or comparable prediction accuracy over multi-task NN baseline model and conventional ML models. Simultaneous multi-property prediction further improves accuracy through information sharing across correlated properties. The proposed framework enables accelerated design of novel epoxy polymers with tailored properties.