Predicting Interfacial Thermal Resistance by Ensemble Learning

Interfacial thermal resistance (ITR) plays a critical role in the thermal properties of a variety of material systems. Accurate and reliable ITR prediction is vital in the structure design and thermal management of nanodevices, aircraft, buildings, etc. However, because ITR is affected by dozens of factors, traditional models have difficulty predicting it. To address this high-dimensional problem, we employ machine learning and deep learning algorithms in this work. First, exploratory data analysis and data visualization were performed on the raw data to obtain a comprehensive picture of the objects. Second, XGBoost was chosen to demonstrate the significance of various descriptors in ITR prediction. Following that, the top 20 descriptors with the highest importance scores were chosen except for fdensity, fmass, and smass, to build concise models based on XGBoost, Kernel Ridge Regression, and deep neural network algorithms. Finally, ensemble learning was used to combine all three models and predict high melting points, high ITR material systems for spacecraft, automotive, building insulation, etc. The predicted ITR of the Pb/diamond high melting point material system was consistent with the experimental value reported in the literature, while the other predicted material systems provide valuable guidelines for experimentalists and engineers searching for high melting point, high ITR material systems.