Urbanization and industrialization have significantly increased the amount of solid waste produced in recent decades, posing considerable disposal problems and environmental burdens. The practice of waste utilization in concrete has gained popularity among construction practitioners and researchers for the efficient use of resources and the transition to the circular economy in construction. This study employed Lytag aggregate, an environmentally friendly pulverized fuel ash-based lightweight aggregate, as a substitute for natural coarse aggregate. At the same time, fly ash, an industrial by-product, was used as a partial substitute for cement. Concrete mix M20 was experimented with using fly ash and Lytag lightweight aggregate. The percentages of fly ash that make up the replacements were 5%, 10%, 15%, 20%, and 25%. The Compressive Strength (CS), Split Tensile Strength (STS), and deflection were discovered at these percentages after 56 days of testing. The concrete cube, cylinder, and beam specimens were examined in the explorations, as mentioned earlier. The results indicate that a 10% substitution of cement with fly ash and a replacement of coarse aggregate with Lytag lightweight aggregate produced concrete that performed well in terms of mechanical properties and deflection. The cementitious composites have varying characteristics as the environment changes. Therefore, understanding their mechanical properties are crucial for safety reasons. CS, STS, and deflection are the essential property of concrete. Machine learning (ML) approaches have been necessary to predict the CS of concrete. The Artificial Fish Swarm Optimization (AFSO), Particle Swarm Optimization (PSO), and Harmony Search (HS) algorithms were investigated for the prediction of outcomes. This work deftly explains the tremendous AFSO technique, which achieves the precise ideal values of the weights in the model to crown the mathematical modeling technique. This has been proved by the minimum, maximum, and sample median, and the first and third quartiles were used as the basis for a boxplot through the standardized method of showing the dataset. It graphically displays the quantitative value distribution of a field. The correlation matrix and confidence interval were represented graphically using the corrupt method.