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In the context of carbon neutrality target, renewable energy sources have been transforming from "supplementary energy" to "main energy", which have promoted the green and low-carbon transition of global energy supply system. In-depth analyzing the spatial patterns and driving mechanisms of renewable energy expansion are of significance for optimizing the spatial layout of clean power, and avoiding the phenomenon of wind and solar power curtailment. In this paper, we proposed an ensemble learning model to examine the nonlinear effects of physical geography, resource endowment, and socio-economic factors on solar photovoltaic (PV) capacity at the prefecture-level city scale in China. Using the city-level multi-sources geospatial big data, we extensively collected a total of 175 related explanatory variables and cumulative installed capacity of solar PV power for 295 prefecture-level cities of China. The recursive feature elimination algorithm (SVM-REF) is firstly used to extract the optimal feature subset of urban PV capacity from multi-dimensional features variables. Furthermore, three advanced machine learning models (random forest, decision tree, extreme gradient boosting) are developed to identify the key influencing factors and nonlinear driving effect of urban solar PV power expansion in China. The results show that China's PV installation capacity is highly concentrated in Northern and Northwest parts of China, with the occupancy over 70% in 2019. Moreover, the XGBoost model has the best prediction accuracy (R2 = 0.97) among three methods. We also found that total amount of urban water resources, average solar radiation, and population density are the most important controlling factors for urban solar PV capacity expansion in China, with contribution of 35.6%, 17.7%, and 13.3%, respectively. We suggested that urban solar PV layout mode in China is recommended to gradually shift from resource orientation to the "resource-environment-demand" comprehensive orientation. The paper provides a replicable, scalable machine learning models for simulating solar PV power capacity at the prefecture-level city scale, and serves as a motivation for decision-making reference of the macro siting optimization and sustainable development of China's green power industry. • This study examines the impact of high-dimensional features variables on urban solar energy development. • Over 70% of solar PV installation capacity is concentrated in Northern and Northwest parts of China. • Water resources, solar radiation, population density have significant impact on solar PV distribution. • Solar PV distribution in China should shift from resource orientation to the comprehensive orientation. [ABSTRACT FROM AUTHOR]