Land surface temperature (LST) is vital for land-atmosphere interactions and climate processes. Accurate LST retrieval remains challenging under heterogeneous land cover and extreme atmospheric conditions. Traditional split window (SW) algorithms show biases in humid environments; purely machine learning (ML) methods lack interpretability and generalize poorly with limited data. We propose a coupled mechanism model-ML (MM-ML) framework integrating physical constraints with data-driven learning for robust LST retrieval. Our approach fuses radiative transfer modeling with data components, uses MODTRAN simulations with global atmospheric profiles, and employs physics-constrained optimization. Validation against 4,450 observations from 29 global sites shows MM-ML achieves MAE=1.84K, RMSE=2.55K, and R-squared=0.966, outperforming conventional methods. Under extreme conditions, MM-ML reduces errors by over 50%. Sensitivity analysis indicates LST estimates are most sensitive to sensor radiance, then water vapor, and less to emissivity, with MM-ML showing superior stability. These results demonstrate the effectiveness of our coupled modeling strategy for retrieving geophysical parameters. The MM-ML framework combines physical interpretability with nonlinear modeling capacity, enabling reliable LST retrieval in complex environments and supporting climate monitoring and ecosystem studies.

Land surface temperature (LST) retrieval from remote sensing data is pivotal for analyzing climate processes and surface energy budgets. However, LST retrieval is an ill-posed inverse problem, which becomes particularly severe when only a single band is available. In this paper, we propose a deeply coupled framework integrating mechanistic modeling and machine learning to enhance the accuracy and generalizability of single-channel LST retrieval. Training samples are generated using a physically-based radiative transfer model and a global collection of 5810 atmospheric profiles. A physics-informed machine learning framework is proposed to systematically incorporate the first principles from classical physical inversion models into the learning workflow, with optimization constrained by radiative transfer equations. Global validation demonstrated a 30% reduction in root-mean-square error versus standalone methods. Under extreme humidity, the mean absolute error decreased from 4.87 K to 2.29 K (53% improvement). Continental-scale tests across five continents confirmed the superior generalizability of this model.