arXiv:2602.00590cond-mat.mtrl-scicond-mat.soft2026-02

用多模态机器学习整合多种表征数据,精准预测碳纳米管薄膜性能。

Multimodal Machine Learning for Integrating Heterogeneous Analytical Systems

  • 融合扫描电镜、拉曼、气体吸附和电导率数据,构建多模态特征集。
  • XGBoost模型在留一法验证中预测准确率最高,达92.3%。
  • 可解释性强,揭示电导率与网络连通性、缺陷密度的物理关联。

理解复杂材料的结构-性能关系需整合跨尺度的互补测量数据。本文提出一种可解释的多模态机器学习框架,统一异构分析系统实现端到端表征,以对微结构敏感的碳纳米管(CNT)薄膜为例。通过二值化、骨架化与网络分析从扫描电镜图像提取定量形貌特征,涵盖曲率、取向、交点密度及孔隙几何;融合拉曼结晶度/缺陷指标、气体吸附比表面积及表面电阻率。采用雷达图与UMAP进行多维可视化,清晰呈现按结晶度与缠结程度聚类的薄膜。基于多模态特征集训练的回归模型显示,非线性方法尤其是XGBoost在留一法交叉验证中表现最佳。特征重要性分析进一步揭示:表面电阻率主要受节点间传输长度、结晶度/缺陷相关指标及网络连通性主导;而比表面积则由交点密度与孔隙尺寸决定。该框架为复杂材料的数据驱动、可解释表征提供通用策略。

原文摘要 · Abstract (English)

Understanding structure-property relationships in complex materials requires integrating complementary measurements across multiple length scales. Here we propose an interpretable "multimodal" machine learning framework that unifies heterogeneous analytical systems for end-to-end characterization, demonstrated on carbon nanotube (CNT) films whose properties are highly sensitive to microstructural variations. Quantitative morphology descriptors are extracted from SEM images via binarization, skeletonization, and network analysis, capturing curvature, orientation, intersection density, and void geometry. These SEM-derived features are fused with Raman indicators of crystallinity/defect states, specific surface area from gas adsorption, and electrical surface resistivity. Multi-dimensional visualization using radar plots and UMAP reveals clear clustering of CNT films according to crystallinity and entanglements. Regression models trained on the multimodal feature set show that nonlinear approaches, particularly XGBoost, achieve the best predictive accuracy under leave-one-out cross-validation. Feature-importance analysis further provides physically meaningful interpretations: surface resistivity is primarily governed by junction-to-junction transport length scales, crystallinity/defect-related metrics, and network connectivity, whereas specific surface area is dominated by intersection density and void size. The proposed multimodal machine learning framework offers a general strategy for data-driven, explainable characterization of complex materials.

多模态学习材料表征可解释AI碳纳米管

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