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

Summary

ChemGraph-XANES extends the ChemGraph agent with documentation-grounded RAG parameter retrieval, schema-constrained tools, deterministic FDMNES input generation, and Parsl-backed execution to automate large XANES simulation and curation campaigns.

Keywords

Cite

@article{2026_grizzi_chemgraph_xanes,
  title = {ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation},
  author = {Vitor F. Grizzi and Thang Duc Pham and Luke N. Pretzie and Jiayi Xu and Murat Keçeli and Cong Liu},
  journal = {RSC Advances 16, 56195–56207 (2026), arXiv:2604.16205},
  year = {2026},
  doi = {10.1039/d6ra06166d},
  eprint = {2604.16205},
  archivePrefix = {arXiv}
}