NeuDiff Agent: A Governed AI Workflow for Single-Crystal Neutron Crystallography
The governed AI workflow cuts analysis time from 7+ hours to under 95 minutes while ensuring validation.
Deep Dive
Researchers at Oak Ridge National Laboratory developed NeuDiff Agent, a governed AI workflow for neutron crystallography at the Spallation Neutron Source. It uses allowlisted tools and verification gates to automate data processing from raw instrument data to a validated crystal structure file (CIF). In benchmarks, it reduced wall time from 435 minutes to ~90 minutes (4.6-5.0x faster) and produced publication-ready results with zero critical validation alerts.
Why It Matters
It demonstrates a practical, auditable path for deploying agentic AI in high-stakes scientific facilities, dramatically accelerating research throughput.