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Figure 4
Representative agent interactions mapped to workflow stages in the benchmark. A typical run proceeds as follows: (a) detect the user's intent to process data and enter the workflow loop; (b) collect required inputs from the user; (c) answer user questions, retrieving supporting information when needed; (d) validate inputs as execution progresses; (e) assess the quality of intermediate outputs; (f) propose and apply adjustments to calculations to address issues detected in prior steps; and (g) validate the final CIF for publication. The emphasis is on stage-specific diagnostics and fail-closed gating that constrain the next permitted action.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 59| Part 4| August 2026|
https://doi.org/10.1107/S1600576726004474
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