In recent decades, a variety of organizational sectors have demanded and researched green structural materials. Concrete is the most extensively used manmade material. Given the adverse environmental effect of cement manufacturing, research has focused on minimizing environmental impact and cement-based product costs. Metakaolin (MK) as an additive or partial cement replacement is a key subject of concrete research. Developing predictive machine learning (ML) models is crucial as environmental challenges rise. Since cement-based materials have few ML approaches, it is important to develop strategies to enhance their mechanical properties. This article analyses ML techniques for forecasting MK concrete compressive strength (fc’). Three different individual and ensemble ML predictive models are presented in detail, namely decision tree (DT), multilayer perceptron neural network (MLPNN), and random forest (RF), along with the most effective factors, allowing for efficient investigation and prediction of the fc’ of MK concrete. The authors used a database of MK concrete mechanical features for model generalization, a key aspect of any prediction or simulation effort. The database includes 551 data points with relevant model parameters for computing MK concrete’s fc’. The database contains cement, metakaolin, coarse and fine aggregate, water, silica fume, superplasticizer, and age, which affect concrete’s fc’ but were seldom considered critical input characteristics in the past. Finally, the performance of the models is assessed to pick and deploy the best predicted model for MK concrete mechanical characteristics. K-fold cross validation was employed to avoid overfitting issues of the models. Additionally, ML approaches were utilized to combine SHapley Additive exPlanations (SHAP) data to better understand the MK mix design non-linear behaviour and how each input parameter’s weighting influences the total contribution. Results depict that DT AdaBoost and modified bagging are the best ML algorithms for predicting MK concrete fc’ with R2 = 0.92. Moreover, according to SHAP analysis, age impacts MK concrete fc’ the most, followed by coarse aggregate and superplasticizer. Silica fume affects MK concrete’s fc’ least. ML algorithms estimate MK concrete’s mechanical characteristics to promote sustainability.