Abstract:Leaf area index (LAI) is a key biophysical parameter that reflects crop canopy structure and growth status, playing an essential role in ecosystem monitoring and precision agriculture. To improve the accuracy and robustness of LAI inversion under complex conditions, it generated 114210 paired samples of canopy reflectance and LAI using the PROSAIL radiative transfer model. From the simulated spectra, totally 24 vegetation indices were calculated, and eight with high correlation to LAI were selected through Pearson analysis as modeling features. Three machine learning algorithms, i.e., K-nearest neighbors (KNN), random forest regression (RFR), and extreme gradient boosting (XGBoost), were then applied to build LAI inversion models. These models were validated by using UAV-based multispectral reflectance and LAI observations across four soil moisture content (T1~T4), three growth stages (jointing, heading, grain filling), and integrated conditions combining all moisture levels and stages. Results showed that XGBoost achieved the best performance with strong nonlinear modeling and generalization ability. RFR performed well under medium-to-high moisture and stable canopy stages. KNN was more sensitive to soil background and spectral disturbances, with reduced accuracy under low moisture and early growth stages, but retained moderate stability under integrated conditions. Research findings demonstrated the feasibility of integrating physical simulation, feature selection, and machine learning for LAI inversion, providing methodological support for UAV-based multispectral remote sensing of crop parameters.