Flexible Bayesian Ensemble Machine Learning Framework for Predicting Local Ozone Concentrations

3D-grid-based chemical transport models, such as the Community Multiscale Air Quality (CMAQ) modeling system, have been widely used for predicting concentrations of ambient air pollutants. However, typical horizontal resolutions of nationwide CMAQ simulations (12 × 12 km²) cannot capture local-scale gradients for accurately assessing human exposures and environmental justice disparities. In this study, a Bayesian ensemble machine learning (BEML) framework, which integrates 13 learning algorithms, was developed for downscaling CMAQ estimates of ozone daily maximum 8 h averages to the census tract level, across the contiguous US, and was demonstrated for 2011. Three-stage hyperparameter tuning and targeted validations were designed to ensure the ensemble model's ability to interpolate, extrapolate, and capture concentration peaks. The Shapley value metric from coalitional game theory was applied to interpret the drivers of subgrid gradients. The flexibility (transferability) of the 2011-trained BEML model was further tested by evaluating its ability to estimate fine-scale concentrations for other years (2012-2017) without retraining. To demonstrate the feasibility of using the BEML approach to strictly "data-limited" situations, the model was applied to downscale CMAQ outputs for a future-year scenario-based simulation that considers effects of variations in meteorology associated with climate change.