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Reaction Integrity Lab v1.0.0

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@lindgreendavid lindgreendavid released this 14 Aug 09:41
· 1 commit to main since this release
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Stable, reproducible research-product release for auditing reaction-condition benchmark integrity.\n\nHighlights:\n- Deterministic full-dataset identity, scaffold, source-category, and time audit.\n- Canonical product identity overlap: 3,784/65,444 (5.782%).\n- Nonempty valid Murcko-scaffold overlap: 51,617/63,852 (80.8385%).\n- Prespecified 1,000-product similarity audit: 60.5% have maximum Morgan similarity >= 0.70 (Wilson 95% CI 57.44–63.48).\n- Interactive threshold explorer and machine-readable v1 audit artifacts.\n- Four classical baseline figures reproduced within 0.46 percentage points of the cited paper.\n\nEvidence boundary: the upstream repository and condition archive do not provide the exact neural checkpoints or prediction files needed for independent reproduction of the published neural-model figures. Those figures remain cited reference results. v1.0.0 denotes stable audit-product maturity, not neural-checkpoint reproduction.