Archana Raja, Elizabeth Nowadnick
We propose a workshop on agentic AI for managing computational materials science workflows. Many materials simulation approaches, such as density functional theory (DFT), require practitioners to manage complex multi-step workflows that require expertise in physics, computational science, and high-performance computing. The advent of large language model (LLM)-based agents in the last few years presents a new opportunity to orchestrate and automate these workflows. This workshop will introduce users to the design of state-of-the-art multi-agent AI systems for scientific workflow automation, and how this can be applied to solve problems across materials science. It will include a hands-on tutorial on the use of TritonDFT, a recently developed agentic AI platform that automates Quantum Espresso calculations.