ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation

Sicherheitsmeldung mit Schweregrad noch nicht bewertet. Technische Details im Tab „Originaltext“; empfohlene Schritte in der Checkliste.

Originaltext der Quelle (nicht übersetzt) – die deutsche Zusammenfassung findest du im Tab „Kurzfassung".

arXiv:2604.16205v3 Announce Type: replace-cross Abstract: Computational X-ray absorption near-edge structure (XANES) is widely used to interpret local coordination environments, oxidation states, and electronic structure, but large computational campaigns are often limited by workflow complexity. We present ChemGraph-XANES, a large language model (LLM)-based agentic framework that combines documentation-grounded parameter retrieval via retrieval-augmented generation (RAG), schema-constrained tool execution, deterministic FDMNES input generation, Parsl-backed execution, and provenance-aware data curation. Scripted and natural-language interfaces share a common scientific backend for structure handling, parameterization, execution, spectral extraction, and optional post-processing. We evaluate three workflow modes: documentation-grounded parameter propagation, structure-file-based execution, and composition-based execution from a chemistry-level request. Repeated trials yielded end-to-end completion in 10/10 composition-based runs, 10/10 structure-file-based runs, and 9/10 documentation-grounded RAG runs. In every RAG run, the energy-grid specification retrieved from the FDMNES manual was correctly propagated, with the single end-to-end failure occurring downstream during multi-structure handling. In a separate task-parallel demonstration, the framework retrieved 21 TiO$_2$ structures from the Materials Project and submitted one FDMNES calculation per structure. All calculations completed successfully, with Parsl distributing the independent tasks across the user-configured …

Vollständiger Originalartikel ↗

• Betroffenheit im eigenen Stack prüfen: Versionen/Komponenten abgleichen.
• Originalquelle / Hersteller-Advisory lesen: https://arxiv.org/abs/2604.16205
• Verfügbaren Patch oder Workaround einspielen und dokumentieren.