This paper provides a comprehensive review of recent advancements in computational methods for modeling, simulation, and optimization of complex systems in materials engineering, mechanical engineering, and energy systems. It highlights the integration of artificial intelligence (AI) with traditional computational methods, emphasizing key trends and applications. The review covers various contemporary applications of advanced computational algorithms, including AI methods, and introduces novel strategies in materials production and optimization within energy systems. The findings demonstrate significant improvements in accuracy and efficiency, offering valuable insights for researchers and practitioners. The paper contributes to the field by synthesizing state-of-the-art developments and suggesting directions for future research, underscoring the critical role of these methods in advancing engineering and technological solutions.This paper provides a comprehensive review of recent advancements in computational methods for modeling, simulation, and optimization of complex systems in materials engineering, mechanical engineering, and energy systems. It highlights the integration of artificial intelligence (AI) with traditional computational methods, emphasizing key trends and applications. The review covers various contemporary applications of advanced computational algorithms, including AI methods, and introduces novel strategies in materials production and optimization within energy systems. The findings demonstrate significant improvements in accuracy and efficiency, offering valuable insights for researchers and practitioners. The paper contributes to the field by synthesizing state-of-the-art developments and suggesting directions for future research, underscoring the critical role of these methods in advancing engineering and technological solutions.