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Reaction Integrity Lab v0.2.0

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@lindgreendavid lindgreendavid released this 14 Aug 09:02
· 2 commits to main since this release
v0.2.0
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Learn about vigilant mode.

Four-cell baseline reproduction

This release establishes the first complete computational result for Reaction Integrity Lab.

  • Reproduces all four ORDerly frequency-informed top-3 combined-condition baselines.
  • Local values: 51.57%, 52.22%, 19.55%, and 20.24%.
  • Every cell is within 0.46 percentage points of the final peer-reviewed Table 3 values.
  • Corrects older reference cells retained in the upstream repository README and records the correction before model inspection.
  • Adds complete Figshare v3 provenance, a deterministic reproduction script, machine-readable results, tests, and an updated interactive laboratory.

Evidence boundary

The frequency baselines and exact split-integrity audit are independently reproduced. The 67%, 68%, 35%, and 36% neural-model cells remain published reference results pending an exact archived model environment. Chemical-similarity, patent-family, and temporal audits also remain future work.

Validation

Python 3.10, 3.12, and 3.13 CI, research-registry validation, CodeQL, Ruff, strict mypy, 15 tests with 100% coverage, and package build are green.

Assets 2
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