arXiv:2603.16925cond-mat.softcond-mat.mtrl-sci2026-03

用高斯过程蒸馏法同时预测环氧树脂多种性能,提升实验数据利用率。

Gaussian Process Regression-based Knowledge Distillation Framework for Simultaneous Prediction of Physical and Mechanical Properties of Epoxy Polymers

  • 以高斯过程为教师模型,神经网络学生模型蒸馏多属性知识。
  • 在9种树脂、40种硬化剂数据上实现多性能预测,准确率优于传统方法。
  • 适合材料设计加速,尤其擅长处理复杂分子结构与跨属性关联。

环氧树脂因多功能性被广泛应用,但其复杂的三维分子结构、多组分特性及缺乏高质量数据集限制了机器学习的应用。现有研究多局限于模拟数据、特定性质或窄成分范围。为此,我们提出基于高斯过程回归的知识蒸馏框架(GPR-KD),用于同时预测热固性环氧树脂的多种物理(玻璃化转变温度、密度)和力学性能(弹性模量、拉伸强度、压缩强度、弯曲强度、断裂能、粘接强度)。模型基于涵盖9种树脂、40种硬化剂的文献实验数据训练。每个属性使用独立的高斯过程作为教师模型,捕捉非线性特征-性能关系;统一的神经网络学生模型则通过编码目标属性为输入,学习各属性间的交叉关联。分子描述符由SMILES表示式经RDKit提取,确保物理信息融入。该框架结合高斯过程的可解释性与鲁棒性,以及深度学习的可扩展性和泛化能力。对比分析表明,其预测精度显著优于传统机器学习模型。多属性协同预测通过属性间信息共享进一步提升准确性。本框架可加速新型环氧树脂的定制化设计。

原文摘要 · Abstract (English)

Epoxy polymers are widely used due to their multifunctional properties, but machine learning (ML) applications remain limited owing to their complex 3D molecular structure, multi-component nature, and lack of curated datasets. Existing ML studies are largely restricted to simulation data, specific properties, or narrow constituent ranges. To address these limitations, we developed an informed Gaussian Process Regression-based Knowledge Distillation (GPR-KD) framework for predicting multiple physical (glass transition temperature, density) and mechanical properties (elastic modulus, tensile strength, compressive strength, flexural strength, fracture energy, adhesive strength) of thermoset epoxy polymers. The model was trained on experimental literature data covering diverse monomer classes (9 resins, 40 hardeners). Individual GPR models serve as teacher models 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. The framework combines GPR interpretability and robustness with deep learning scalability and generalization. Comparative analysis demonstrates superior prediction accuracy over 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.

材料科学知识蒸馏高斯过程多属性预测

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