Performance Characterization and Composition Design Using Machine Learning and Optimal Technology for Slag-Desulfurization Gypsum-Based Alkali-Activated Materials

Fly ash-slag-based alkali-activated materials have excellent mechanical performance and a low carbon footprint, and they have emerged as a promising alternative to Portland cement. Therefore, replacing traditional Portland cement with slag-desulfurization gypsum-based alkali-activated materials will help to make better use of the waste, protect the environment, and improve the materials' performance. In order to better understand it and thus better use it in engineering, it needs to be characterized for performance and compositional design. This study developed a novel framework for performance characterization and composition design by combining Categorical Gradient Boosting (CatBoost), simplicial homology global optimization (SHGO), and laboratory tests. The CatBoost characterization model was evaluated and discussed based on SHapley Additive exPlanations (SHAPs) and a partial dependence plot (PDP). Through the proposed framework, the optimal composition of the slag-desulfurization gypsum-based alkali-activated materials with the maximum flexural strength and compressive strength at 1, 3, and 7 days is Ca(OH)2: 3.1%, fly ash: 2.6%, DG: 0.53%, alkali: 4.3%, modulus: 1.18, and W/G: 0.49. Compared with the material composition obtained from the traditional experiment, the actual flexural strength and compressive strength at 1, 3, and 7 days increased by 26.67%, 6.45%, 9.64%, 41.89%, 9.77%, and 7.18%, respectively. In addition, the results of the optimal composition obtained by laboratory tests are very close to the predictions of the developed framework, which shows that CatBoost characterizes the performance well based on test data. The developed framework provides a reasonable, scientific, and helpful way to characterize the performance and determine the optimal composition for civil materials.