3.1. Characterizing Spatiotemporal Evolution
Descriptive statistics were first calculated for the long-term samples from 1986 to 2024, including the mean, standard deviation, and quartiles of LST and the selected driving factors. These statistics summarized the central tendency and dispersion of each variable and described its long-term evolution in the study area. The Theil–Sen estimator [
36] was then used to quantify the long-term trend in annual mean summer LST, and the Mann–Kendall non-parametric test [
37] was applied to assess the statistical significance of the trend. Seasonal mean LST was further calculated for spring (March–May), summer (June–August), autumn (September–November), and winter (December–February of the following year), and the same trend-analysis procedure was applied to each season. The Theil–Sen slope is defined as:
where
and
denote the values of the variable at times
and
, respectively, and
is the trend slope.
The Mann–Kendall test statistic is defined as:
where
is the number of samples in the time series,
and
are the values of the variable in the
-th and
-th years, respectively, and
denotes the sign function. The significance level of the trend is evaluated by calculating the standardized test statistic
.
To characterize the spatial evolution of the urban thermal environment and its drivers, five representative years—1986, 1990, 2000, 2010, and 2024—were selected for comparison. Annual raster datasets of LST and the driving factors were uniformly resampled and clipped to the study-area extent. All spatial data were projected to WGS 84/UTM Zone 50N to ensure consistency in spatial operations such as area and distance calculations. The spatial patterns of LST, BF, BSF, AWMH, FAD, NDVI, and NTL were then compared across representative years to examine how thermal hotspots changed in relation to morphological, ecological, and human-activity factors.
3.2. XGBoost Model Construction and Contribution Analysis
XGBoost was compared with multiple linear regression (MLR), random forest (RF), and multilayer perceptron (MLP) using the same training–testing split to select a model suitable for capturing nonlinear relationships between LST and its drivers. The same input variables were used for all models, and model performance was evaluated using mean absolute error (MAE), root mean square error (RMSE), and the coefficient of determination (R2).
Spearman’s rank correlation coefficient was calculated to examine the monotonic associations between LST and the candidate drivers, including building-form indicators (BF, BSF, AWMH, and FAD), the ecological indicator NDVI, and the human-activity indicator NTL. This analysis provided an initial assessment of the direction and strength of the relationship between LST and each driver. Spearman’s correlation coefficient is calculated as:
where
denotes the difference between the ranks of the two variables for the
sample, and
represents the sample size.
In the nonlinear modeling stage, XGBoost was used to model the statistical response of LST to the selected drivers. The model was used to identify the relative contribution of each factor, its marginal response pattern, and its relationship with LST. XGBoost is based on the gradient boosting decision tree framework, which captures nonlinear relationships by iteratively integrating multiple regression trees [
38]. The objective function is defined as:
where
is the loss function,
is the number of samples,
denotes the loss of the
-th sample,
and
represent the observed and predicted LST values of the
-th sample, respectively, and
is the regularization term of the
-th tree.
XGBoost was implemented with BF, BSF, AWMH, FAD, NDVI, and NTL as input variables and LST as the response variable. Bayesian optimization was performed using Optuna’s Tree-structured Parzen Estimator (TPE) algorithm to tune key hyperparameters, including max_depth, learning_rate, and n_estimators. The dataset was divided into training and test sets at an 8:2 ratio. Five-fold cross-validation was conducted on the training set, with mean R
2 used as the optimization objective over 80 iterations. The optimal hyperparameter combination is reported in
Table 3, with the best cross-validated R
2 reaching 0.247.
Three feature-combination models were constructed by progressively adding variable groups to examine how different dimensions of urban form contribute to the explanation of LST. Model A used conventional two-dimensional and background indicators (NDVI, BF, and NTL) to represent vegetation cover, building density, and human activity. Model B further introduced conventional three-dimensional morphological indicators (AWMH and BSF) to evaluate whether vertical and surface-form information provided additional explanatory value. Model C added FAD to Model B to test whether a ventilation-related morphological indicator could provide information beyond conventional density- and height-based metrics. To ensure comparability, all three models were trained using the same XGBoost parameter settings and evaluated on the same test set. Changes in R2, RMSE, and MAE were interpreted as evidence of incremental explanatory value, rather than as evidence for developing a new prediction model.
Because the samples may exhibit spatiotemporal autocorrelation, two additional validation schemes were used to assess model robustness beyond the random split. First, 10 km spatial block cross-validation was performed by grouping the study area into spatial blocks and applying GroupKFold to ensure spatial independence between the training and test sets. Second, a time-based holdout validation was conducted by training the model on samples from 1986 to 2014 and testing it on samples from 2015 onward, thereby evaluating cross-period generalization.
In addition, a sensitivity analysis was conducted to assess whether reconstructing historical urban morphology from the 2024 building dataset affected the interpretation of FAD. Older built-up areas are more likely to have experienced demolition, redevelopment, or changes in floor count during the study period. Therefore, pre-2000 built-up grids were used as a proxy for areas with relatively high reconstruction uncertainty. Specifically, 1 km grid cells with BF > 0.01 in 2000 were identified as pre-2000 built-up grids and excluded from all model years. The XGBoost feature-combination experiment was then repeated using the remaining samples. This test was not intended to identify actual redevelopment parcels; instead, it was used to evaluate whether the contribution of FAD was mainly driven by older built-up areas with higher reconstruction uncertainty.
SHAP was used to interpret the XGBoost model and to quantify the contribution of each variable. Based on Shapley values, SHAP decomposes model output into the marginal contribution of each feature, allowing the global importance of different drivers and their warming or cooling effects across value ranges to be assessed [
39]. The SHAP value is calculated as:
where
is the marginal contribution of feature
to the prediction,
is the set of all features,
is a subset that does not include feature
,
denotes the model output when only the feature subset
is considered, and
denotes the model output after adding feature
to subset
. TreeExplainer was employed to compute the Shapley values for each feature with respect to model predictions. To mitigate numerical bias arising from inter-feature correlations, the interventional mode was adopted during SHAP value computation. This approach breaks the dependencies between features during the marginalization of non-target variables, thereby more accurately isolating the independent contribution of each feature to the predicted outcome.
To examine whether FAD-related contributions differed among wind-facing directions, a supplementary directional SHAP analysis was conducted by replacing the integrated FAD variable with four directional FAD components, namely FAD_N, FAD_NE, FAD_E, and FAD_SE. These components correspond to the N (0°), NE (45°), E (90°), and SE (135°) directions, respectively. This analysis was used only to diagnose directional differences in FAD-related contributions and did not replace the main model based on the integrated FAD variable.
PDPs were further used to examine the marginal response patterns of key drivers identified from the SHAP results. A PDP characterizes the average change in predicted LST when the value of a target feature varies while the distribution of all other features is held constant [
40]. The partial dependence function is expressed as:
where
denotes the partial dependence function of feature
,
represents all features except
,
denotes the trained model,
is the number of samples used for partial dependence estimation, and
denotes the observed combination of all features other than
in the
-th sample.
3.3. Spatial Non-Stationarity of the Driving Factors
MGWR was used to examine the spatial non-stationarity of the mechanisms driving the urban thermal environment and to identify how the effects of different factors vary across urban locations. Unlike conventional geographically weighted regression, MGWR allows each explanatory variable to operate at its own spatial bandwidth, making it suitable for detecting scale-dependent effects of morphological, ecological, and human-activity factors on LST in complex urban systems [
41]. In this study, LST was used as the dependent variable, while BF, BSF, AWMH, FAD, NDVI, and NTL were considered as candidate explanatory variables. Before model fitting, correlation and variance inflation factor (VIF) diagnostics were conducted to identify redundant information and determine the final variable set. Both dependent and explanatory variables were standardized to remove the influence of different measurement units on local parameter estimation. The model is specified as:
where
denotes the land surface temperature at location
,
represent the spatial coordinates,
is the local intercept,
denotes the local regression coefficient of feature
at location
,
represents the feature value, and
is the error term.
Local regression coefficients were estimated by geographically weighted least squares:
where
denotes the vector of local regression coefficients estimated at location
,
is the vector of observations of the dependent variable, and
is the spatial weight matrix, which characterizes the influence of sample points on the local regression estimation at location
and is constructed using an adaptive bisquare kernel function:
where
denotes the Euclidean distance between locations
and
, and
denotes the optimal bandwidth for feature
. Given that different driving factors may operate at different spatial scales, a multiscale MGWR specification was employed, in which each explanatory variable was allowed to have its own optimal bandwidth. The bandwidths were automatically selected using Sel_BW in multi-bandwidth mode to capture the different spatial scales at which the driving factors operate.