ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation
Researchers have developed ChemGraph-XANES, a framework for simulating and curating X-ray absorption near-edge structure (XANES) data. The agentic framework combines documentation-grounded parameter retrieval with schema-constrained tool execution to simplify complex computational workflows. It uses a large language model to handle tasks such as generating inputs for the FDMNES tool and extracting spectra from results. The authors demonstrate the framework's capabilities in t
Researchers have developed ChemGraph-XANES, a framework for simulating and curating X-ray absorption near-edge structure (XANES) data. The agentic framework combines documentation-grounded parameter retrieval with schema-constrained tool execution to simplify complex computational workflows. It uses a large language model to handle tasks such as generating inputs for the FDMNES tool and extracting spectra from results. The authors demonstrate the framework's capabilities in three workflow modes, including task-parallel generation of structure-linked XANES collections. ChemGraph-XANES aims to provide a reproducible orchestration layer for computational spectroscopy.
---
Why it matters: This matters because it can simplify complex workflows for researchers and make it easier to reproduce results in computational spectroscopy. By automating tasks such as parameter retrieval and tool execution, ChemGraph-XANES can reduce the time and effort required for large-scale simulations.
Source: https://arxiv.org/abs/2604.16205
This article was originally published at: https://arxiv.org/abs/2604.16205