High-performance computing (HPC) clusters remain the backbone of large-scale scientific computation, traditionally executing deterministic, linear pipelines optimised for predictable performance. However, the pervasive integration of artificial intelligence (AI) and foundation models into scientific research has introduced a fundamentally new computational paradigm. AI-driven workflows are characteristically iterative, data-driven, and probabilistic, introducing unique challenges regarding data gravity, heterogeneous resource management, and complex workflow orchestration. This guide provides twelve practical tips designed to help researchers design efficient, scalable, and reproducible AI-driven HPC workflows. By addressing critical system-level bottlenecks - such as containerisation for environment portability, strategic deployment of job arrays, explicit feedback loop mechanics, and I/O optimisation for small files - this article offers a framework for transitioning from rigid execution pipelines to adaptive, intelligent computational environments. While these architectural principles are broadly applicable across distributed environments, they are particularly tailored to the resource-intensive throughput demands of modern computational biology.
Human involvement is critical in training and deploying AI systems in high-stakes defence and security contexts. However, real-time interaction is impractical in HPC environments due to compute intensity and resource constraints. We present a workflow framework that enables asynchronous human-AI collaboration across hybrid infrastructures, including HPC clusters, local machines, and cloud platforms. Workflows can pause at defined checkpoints for human input without halting underlying compute jobs, preventing idle resources and enabling non-blocking supervision. The framework supports interaction with SLURM-based scheduling, containerized and native tasks, and is customized for scenarios requiring human judgment and adaptability. We demonstrate its application in model training on systems like MareNostrum 5, highlighting benefits in portability, efficiency, and oversight in operational AI workflows.
Federated learning over medical images is a demanding workflow application. Each round fans out across parallel client jobs and converges on an aggregation step that feeds the next round. At scale this yields 101 sub-workflows and 2,679 jobs on GPUs at four sites, which takes an expert months to build, mostly on workflow mechanics rather than science. We ask how far AI assistance can automate such workflows. An LLM agent, grounded in a released plugin of Pegasus-specific skills, first produces a reviewable specification of checkable constraints and acceptance criteria, then generates the executable workflow. A validation loop repairs runtime failures, checks code against those constraints, and regenerates the implementation from the specification alone. We evaluate three LLM agents, report end-to-end runs on the FABRIC testbed, and show how conformance checking against the specification caught three silent errors that failure-driven debugging missed, including one that trained 1,700 jobs on random tensors.
The Production and Distributed Analysis (PanDA) system, originally developed for the ATLAS experiment at the CERN Large Hadron Collider (LHC), has evolved into a robust platform for orchestrating large-scale workflows across distributed computing resources. Coupled with its intelligent Distributed Dispatch and Scheduling (iDDS) component, PanDA supports AI/ML-driven workflows through a scalable and flexible workflow engine. We present an AI-assisted framework for detector design optimization that integrates multi-objective Bayesian optimization with the PanDA--iDDS workflow engine to coordinate iterative simulations across heterogeneous resources. The framework addresses the challenge of exploring high-dimensional parameter spaces inherent in modern detector design. We demonstrate the framework using benchmark problems and realistic studies of the ePIC and dRICH detectors for the Electron-Ion Collider (EIC). Results show improved automation, scalability, and efficiency in multi-objective optimization. This work establishes a flexible and extensible paradigm for AI-driven detector design and other computationally intensive scientific applications.
Derek Anderson, Amit Bashyal, Markus Diefenthaler +13