Fuwei Yang, Weiheng Li, Bai Songphysics.app-ph cond-mat.mtrl-sci cs.AI
Frequency-domain thermoreflectance (FDTR) is a laser pump-probe technique widely used to measure thermal properties at the micro- and nanoscale; however, it relies on a complex data analysis procedure that demands substantial domain expertise and is susceptible to subtle human errors. Here, we present Vibe-FDTR, an agent-oriented framework that enables large language model (LLM) agents to perform reliable and reproducible FDTR analyses directly from natural language requests. This framework couples a configuration-driven FDTR code package, which enforces physical and parametric consistency, with procedural agent skills that translate user intentions into organized and verifiable analysis steps. We evaluate Vibe-FDTR using a controlled benchmark with two levels: synthetic single-step tasks and real-data multi-step tasks based on measurements of gold-coated graphite samples. Across the two levels, agents using Vibe-FDTR achieve success rates of 100% and 98.9%, respectively. In sharp contrast, ablating skills (Code-agent) reduces performance to 91.4% and 36.7%, which drops further to 38.6% and 0% when the domain package is also omitted (Agent-only). Beyond success rate, Vibe-FDTR also reduces computational cost by 87.7% relative to the Code-agent variant and cuts execution time by more than 60%. Finally, an optional expert mode supports experimental planning via autonomous sensitivity and uncertainty evaluations, and formulates physically grounded recommendations for underspecified tasks. These results demonstrate that encapsulating domain code and expert knowledge into agent skills offers a promising route toward low-barrier, autonomous, and trustworthy thermal metrology.
Scientists at European XFEL conduct experiments that generate very large and complex datasets. The subsequent data analysis is challenging as scientists must combine their domain expertise with facility- and software-specific knowledge scattered across documentation, tools, and support channels. To address this problem, we designed and evaluated an agentic AI system tailored to the scientists' needs and integrated with the high-performance computing environment of European XFEL. Using a design science research approach, we conducted a rapid literature review, a systematic evaluation of 16 AI tools, multiple interviews, a focus group, and a user study with experts at European XFEL to develop and evaluate two prototypes. Our study identifies key knowledge challenges in scientific data analysis, derives requirements for an AI agent that supports knowledge retrieval and source code generation, and proposes design recommendations for a specialized system adaptable to the evolving AI tool landscape. These findings provide guidance for developing maintainable AI support in highly specialized scientific environments.