Articles

High-Performance Computing (HPC) is indispensable for large-scale scientific simulations, but achieving optimal performance on modern supercomputers is increasingly challenging. As HPC systems scale toward exascale, they face escalating complexity in hardware, software, and workloads. Traditional optimization methods (manual tuning and heuristic algorithms) struggle to cope with dynamic workloads and intricate system behaviors. Artificial Intelligence (AI) techniques offer a promising approach to address these challenges. This article provides an overview of AI-powered optimization in HPC, focusing on how machine learning and related AI methods enhance performance, efficiency, and scalability of scientific simulations. We survey key AI techniques applied to HPC optimization including machine learning for performance modeling, deep reinforcement learning for resource management, and AI-driven surrogate models for accelerating simulations and illustrate their impact through case studies in domains such as job scheduling and fluid dynamics. We discuss the practical applications of these techniques, highlighting reported performance gains (e.g., substantial reductions in simulation run time and improved resource utilization). We also examine the challenges in integrating AI with HPC (such as training overhead, data movement, and reliability concerns) and outline future directions for research. The convergence of AI and HPC is poised to produce “smart” simulation workflows that intelligently adapt and optimize in real time, pushing the frontiers of scientific computing.