Many operational parameters, either discretely or collectively, can influence the biodegradation performance towards enhancing biogas yield and quality. Among the operating parameters, organic loading rate (OLR), inoculum-substrate ratio, and carbon-nitrogen ratio (C/N) are the most critical parameters in the optimization and enhancement of biogas yield. Optimization of the biogas production processes depends on the ability of anaerobic microorganisms to respond to variations in operational parameters such as pH, redox potential, and intermediate products to enhance the biogas yield. This review article focuses on the role of process parameters, kinetic models, artificial intelligence, Aspen Plus (AP), and anaerobic digestion model no. 1 (ADM1) in optimizing biogas yield via an anaerobic codigestion (AcoD) process. The review showed that biomaterials codigestion upgraded biogas yield to the extent of 400%, and organic removal efficiency reached up to 90% compared to a single substrate. In addition, the current work has verified that the kinetic model is the most effective tool for signifying that the hydrolysis phase is the rate-limiting step, whereas AP is the most effective tool in the design and optimization of the AcoD process parameters. The reviewed kinetic and AI models show strong correlation values ranging from 0.931 to 0.9991 and 0.8700 to 0.9998, respectively. The AcoD system involves complex chemical reactions, but AP might have limitations in representing such complex chemical processes with nonideal behavior and complicated reaction mechanisms. The design and optimization of AcoD with reliable input parameters are highly limited or nonexistent. The AcoD process design with AP opens fresh research opportunities, including improved efficiency, finding appropriate retention time, and saving time, as well as finding the optimum biogas yield. This review article gives an insightful understanding of AcoD process parameter optimization and valuable strategies for policy development enhancing sustainability in the biogas sector.