AI-coupled HPC Workflows

Abstract: Increasingly, scientific discovery requires sophisticated and scalable workflows. Workflows have become the ``new applications,'' wherein multi-scale computing campaigns comprise multiple and heterogeneous executable tasks. In particular, the introduction of AI/ML models into the traditional HPC workflows has been an enabler of highly accurate modeling, typically reducing computational needs compared to traditional methods. This chapter discusses various modes of integrating AI/ML models to HPC computations, resulting in diverse types of AI-coupled HPC workflows. The increasing need of coupling AI/ML and HPC across scientific domains is motivated, and then exemplified by a number of production-grade use cases for each mode. We additionally discuss the primary challenges of extreme-scale AI-coupled HPC campaigns -- task heterogeneity, adaptivity, performance -- and several framework and middleware solutions which aim to address them. While both HPC workflow and AI/ML computing paradigms are independently effective, we highlight how their integration, and ultimate convergence, is leading to significant improvements in scientific performance across a range of domains, ultimately resulting in scientific explorations otherwise unattainable.