This study presents an innovative data-driven approach to optimally design water distribution networks (WDNs). The methodology comprises five key stages: Generation of 600 synthetic WDNs with diverse properties, optimized to determine optimal component diameters; Extraction of 80 topological and hydraulic features from the optimized WDNs using graph theory; preprocessing and preparing the extracted features using established data science methods; Application of six feature selection methods (Variance Threshold, k-best, chi-squared, Light Gradient-Boosting Machine, Permutation, and Extreme Gradient Boosting) to identify the most relevant features for describing optimal diameters; and Integration of the selected features with four machine learning models (Random Forest, Support Vector Machine, Bootstrap Aggregating, and Light Gradient-Boosting Machine), resulting in 24 ensemble models. The Extreme Gradient Boosting-Light Gradient-Boosting Machine (Xg-LGB) model emerged as the optimal choice, achieving R², MAE, and RMSE values of 0.98, 0.017, and 0.02, respectively. When applied to a benchmark WDN, this model accurately predicted optimal diameters, with R², MAE, and RMSE values of 0.94, 0.054, and 0.06, respectively. These results highlight the developed model’s potential for the accurate and efficient optimal design of WDNs.

This study presents an innovative data-driven approach for the optimal design of water distribution networks (WDNs). The methodology comprises five key stages: Generation of 600 synthetic WDNs with diverse properties, optimized to determine optimal component diameters; Extraction of 80 topological and hydraulic features from the optimized WDNs using graph theory; Preprocessing and preparation of the extracted features using established data science methods; Application of six feature selection methods (Variance Threshold, k-best, chi-squared, Light Gradient-Boosting Machine, Permutation, and Extreme Gradient Boosting) to identify the most relevant features for describing optimal diameters; and Integration of the selected features with four machine learning models (Random Forest, Support Vector Machine, Bootstrap Aggregating, and Light Gradient-Boosting Machine), resulting in 24 ensemble models. The Extreme Gradient Boosting-Light Gradient-Boosting Machine (Xg-LGB) model emerged as the optimal choice, achieving R² and RMSE values of 0.98 and 0.02, respectively. When applied to a benchmark WDN, this model demonstrated high accuracy in predicting optimal diameters, with R² and RMSE values of 0.94 and 0.06, respectively. These results underscore the potential of the developed model for accurate and efficient optimal design of WDNs.