Fantastic Scientific Agents and How to Build Them: AgentBuild for Rietveld Refinement

The article introduces AgentBuild, a framework for constructing scientific agents tailored for Rietveld refinement of X-ray diffraction data. It employs a version-controlled contract authored by the scientist, which serves as a rubric and curriculum for guiding a meta-optimizer coding agent, allowing for iterative improvements without relying on the scientist's judgment. This approach emphasizes the adaptability of the agent as base models evolve, positioning the contract as a lasting asset in the development of LLM-based scientific workflows.