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The Agent Solved Half the Workflow and Missed the Reproducible Finish
A 50-task molecular-dynamics benchmark separated useful partial progress from strict end-to-end success.
Summary
A 50-task molecular-dynamics benchmark separated useful partial progress from strict end-to-end success.
MDArena packages 50 containerized tasks from active biomolecular simulation projects, covering 29 molecular systems and 14 workflow types. Across six model-and-harness configurations, the authors report a best strict first-attempt score of 24 out of 50, while correctness and process rewards were higher—evidence that agents often made useful progress without completing every reproducibility requirement. Membrane-protein preparation and alchemical free-energy setup remained largely unsolved. The preprint evaluates supervised technical assistance under benchmark conditions, not autonomous discovery in a laboratory.
Why it matters
A 50-task molecular-dynamics benchmark separated useful partial progress from strict end-to-end success.
Limits and context
- The preprint evaluates supervised technical assistance under benchmark conditions, not autonomous discovery in a laboratory.
Key claims
A 50-task molecular-dynamics benchmark separated useful partial progress from strict end-to-end success.
Qualification: The preprint evaluates supervised technical assistance under benchmark conditions, not autonomous discovery in a laboratory.
Evidence: source-2026-08-05-007
Sources
- arXiv preprint 2608.02642arXiv · primary research
Corrections
No corrections have been recorded for this story.