Machine Learning for Thermal Transport Prediction in Nanoporous Materials: Progress, Challenges, and Opportunities.

Predicting the thermal properties of nanoporous materials is a major challenge that affects their applications in efficient thermal insulation and energy storage. This narrative review discusses the application of machine learning models in nanoporous materials, including covalent organic frameworks, metal-organic frameworks, aerogels, and zeolites. It discusses model advancements, with a focus on predictive accuracy and computational efficiency. This includes models such as convolutional neural networks, graph neural networks, and physics-informed neural networks. This study also addresses the limitations of these data-driven models, including data availability, challenges in maintaining physical consistency, and difficulties in generalizing across various material families. Additionally, it covers emerging approaches such as multimodal and transfer learning, which are explored for their potential to reduce computational costs. Moreover, the benefits of interpretable machine learning methods for understanding underlying physical mechanisms are introduced and highlighted. This review provides comprehensive and practical guidelines for researchers using machine learning approaches in the study and design of nanoporous materials.