Machine learning for alkali-activated concrete: feature attribution, strength–carbon relationships, and the limits of out-of-campaign generalisation

Abstract

Machine learning (ML) models for alkali-activated concrete (AAC) are almost universally evaluated with random train–test splits, yet the literature-compiled datasets are strongly clustered by source study, and the reliability of such evaluations has rarely been quantified. The novelty of this study is a systematic quantification of out-of-campaign generalisation—via Leave-One-Study-Out (LOSO) cross-validation—for ML models trained on the largest curated public AAC dataset (1630 mixtures compiled from 106 published sources), together with model interpretation and an exploratory strength–carbon analysis. Four models (Linear Regression, Random Forest, Gradient Boosting, and optimised extreme gradient boosting, XGBoost) were benchmarked for predicting 28-day compressive strength (CS28). XGBoost performed best under conventional random splitting, with test-set coefficient of determination R2 = 0.801 and root-mean-square error (RMSE) = 7.21 MPa (5-fold cross-validation R2 = 0.758 ± 0.050). Under LOSO validation across 85 study folds, however, the median R2 collapsed to −0.328, with 49 of 85 folds negative: random-split metrics on literature-compiled AAC datasets are substantially inflated by within-study clustering, and study-stratified evaluation should become standard practice in this field. Within these limits, SHapley Additive exPlanations (SHAP) identified ground granulated blast-furnace slag (GGBFS) content, specimen geometry, CaO fraction, curing time, and sodium silicate (Na2SiO3) content as the five most influential predictors; because the oxide descriptors are derived from the declared binder proportions and the carbon-footprint values are inherited estimates from the source dataset, these attributions are associational rather than causal. No practically meaningful overall linear association was observed between estimated CO2 footprint and CS28 (Pearson r = −0.113, 95% CI [−0.175, −0.050], R2 = 0.013), and a Pareto analysis identified 14 candidate low-carbon, high-strength formulations for further experimental and life-cycle assessment. The developed models are suitable for within-dataset feature attribution and exploratory screening restricted to the represented feature domain; they should not be used as external mix-design tools without validation on independent experimental campaigns.