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Reaction Integrity Lab v0.1.0

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@lindgreendavid lindgreendavid released this 14 Aug 08:23
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v0.1.0
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Learn about vigilant mode.

Reaction Integrity Lab v0.1.0

First public research-product release of the transparent ORDerly reproduction and reaction-benchmark integrity audit.

Completed evidence

  • froze the primary paper, official code, benchmark identities, licenses, checksums, configurations, and published endpoints
  • independently verified both released v4 condition files against their Figshare MD5 checksums
  • audited 625,697 training and 65,445 test rows (691,142 total)
  • found zero exact train/test collisions on the declared reactant/product key
  • found zero exact cross-split full-record duplicates
  • published a tested Python audit package, machine-readable evidence, and accessible interactive laboratory

Evidence boundary

The 31/44%, 33/47%, 4/21%, and 5/24% top-3 cells remain published reference values. Independent four-cell model reproduction, seed variation, and chemistry-similarity/provenance-aware leakage analyses remain pending. Exact identity separation is not evidence of prospective wet-lab performance.

Verification

Python 3.10–3.13 CI, strict typing, lint/format checks, 100% test coverage, package build, CodeQL, and GitHub Pages are green.

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