Preprint—not peer reviewed
Diagnosing and narrowing the simulation-to-real gap in powder X-ray diffraction with a wet-dry agentic loop
Xtalyst combines real-spectrum fine-tuning, peak-aligned reranking, and recalibration in an agent-orchestrated PXRD analysis system for phase identification, refinement, and property prediction. The authors report that correcting a small peak-position drift more than doubled median retrieval correlation and that a wet-dry recommend-rescan-reanalyze loop flipped a blinded silicon standard to a gated PASS. The work treats the simulation-to-real gap as a structural calibration problem inside the experimental loop rather than a generic denoising exercise.
AI–materials Scientific agents