Multimodal Machine Learning for Integrating Heterogeneous Analytical Systems

TL;DR

This paper introduces an interpretable multimodal machine learning framework that integrates diverse analytical data to predict and understand properties of complex materials like carbon nanotube films.

Contribution

The work presents a novel, end-to-end multimodal ML approach combining heterogeneous measurements for materials characterization, with interpretable insights into property determinants.

Findings

XGBoost achieves highest predictive accuracy.

Features like junction length and void size are key for properties.

Clustering reveals clear distinctions based on material microstructure.

Abstract

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.