A Review of Artificial Intelligence-Driven Approaches for Nanoscale Heat Conduction and Radiation

Abstract Heat conduction and radiation are two of the three fundamental modes of heat transfer, playing a critical role in a wide range of scientific and engineering applications ranging from energy systems to materials science. However, traditional physics-based simulation methods for modeling these processes often suffer from prohibitive computational costs. In recent years, the rapid advancements in artificial intelligence (AI) and machine learning (ML) have demonstrated remarkable potential in the modeling of nanoscale heat conduction and radiation. This review presents a comprehensive overview of recent AI-driven developments in modeling heat conduction and radiation at the nanoscale. We first discuss the ML techniques for predicting phonon properties, including phonon dispersion and scattering rates, which are foundational for determining material thermal properties. Next, we explore the role of machine learning interatomic potentials (MLIPs) in molecular dynamics simulations and their applications to bulk materials, low-dimensional systems, and interfacial transport. We then review the ML approaches for solving radiative heat transfer problems, focusing on data-driven solutions to Maxwell’s equations and the radiative transfer equation. We further discuss the ML-accelerated inverse design of radiative energy devices, including optimization-based and generative model-based methods. Finally, we discuss open challenges and future directions, including data availability, model generalization, uncertainty quantification, and interpretability. Through this survey, we aim to provide a foundational understanding of how AI techniques are reshaping thermal science and guiding future research in nanoscale heat transfer.