An Experimental and Modeling Study on the Interaction of Cements with Varying C3A Ratios and Different Water-Reducing Admixtures Using the op-ANN and Various Machine Learning Methods

This study investigates the interaction between polycarboxylate-based water-reducing admixtures (WRAs) and various types of CEM I 42.5R Portland cements, focusing on optimizing input parameters in cementitious systems. Despite the widespread use of WRAs to enhance concrete’s workability, strength, and durability, their compatibility with cement remains a critical challenge, often leading to performance issues such as low initial flow, bleeding, and rapid slump loss. This research addresses two significant gaps in the literature: the unexplored use of input parameter reduction in cementitious systems and the application of novel metaheuristic algorithms in optimizing these systems. In this study, 25 WRA were first synthesized to enrich the inputs of machine learning (ML) models. Then, a dataset of 750 entries was generated, and advanced prediction models were developed. To ensure scientific rigor and eliminate data leakage, a triple-split dataset strategy (Training–Validation–Test) and 5-fold cross-validation were implemented. Among the machine learning techniques analyzed, the Optimized Artificial Neural Networks (opANN) architecture decisively demonstrated the highest prediction performance on the isolated test dataset. In the opANN process, 10 different metaheuristics were tested to evaluate their effectiveness in hyperparameter optimization. As a result, the Kepler Optimization (KOA) algorithm was determined as the algorithm with the highest performance in ANN hyperparameter optimization. Furthermore, Shapley Additive Explanations (SHAP) analysis was utilized to bridge the gap between empirical observations and algorithmic predictions, quantitatively corroborating the rheological roles of phosphate and sulfonate groups. The results offer new insights into WRA–cement compatibility and present advanced, interpretable modeling approaches that enhance predictive accuracy, contributing to more reliable and sustainable concrete practices.