In the past decades, cyber-physical systems (CPSs) have been widely applied to fields such as smart grids, environment monitoring, aerospace, smart transportation, and industrial automation. Great strides have been made in CPSs to improve the computing mechanism, communication, and quality of service by applying optimization algorithms. Currently, these efforts are integrated with the applications of machine learning (ML) and artificial intelligence (AI). To maintain system reliability and stability, CPSs such as smart grids face numerous challenges, including large-scale Internet-of-Things (IoT) device adaptation, ever-increasing demands of electrical energy, and the rise of a wide range of security threats. These challenges bring forth the need to find sustainable and advanced solutions to guarantee reliable and secure operations in these systems.