CHEM-V8 BLINDED FREEZE MANIFEST
freeze_date=2026-07-14
freeze_artifact_commit=2c5a025943fb7da4da9a7894918f650298476282
target_status_at_freeze=unopened

SOURCE
dataset=Kraken organophosphorus ligand descriptor collection
dataset_doi=https://doi.org/10.1021/jacs.1c09718
supplement_archive_md5=e8edb32328458b214cd645d2186249c1
descriptors_xlsx_sha256=6959fbbe838303408e8c19d2b2149b8c61455669f952b38120b514a74ec5dbaf
target_columns_sealed=vbur_vbur_boltz,sterimol_burB5_boltz,volume_boltz

FROZEN ARTIFACTS
thaim-core/src/bin/chem_v8_blind.rs_sha256=139b1d2e9ef5ee2519c1689f50a270f984150d21e2b7306f043d3d1813c87052
thaim-core/src/molecular.rs_sha256=103745e7021a81f1a7c994c379a0ae4245c8f0a26a370528983e813fb3874389
thaim-core/Cargo.toml_sha256=175156d219d0f2210f91fc2afc7dea9fefc2b2ed6ba77c14515e20cedfa092bc
research/chemistry/validation/CHEM-V8-Preregistration.md_sha256=4ebb4932342c8facd1b2292bdc4b93390b3f90cb7df9ab4f6d9d296add5e2d29
research/chemistry/validation/data/kraken_dft_structures.tsv_sha256=4e0b7514858715bb3d2ac681007e32d06aab1d787b78ffbf473622b360f203b9
research/chemistry/validation/results/chem_v8_predictions.tsv_sha256=7b381df39bf26a33a70a4348f063a1af4741aecffbbf952a0e70e093b604e629

FROZEN COHORT
source_rows=1558
predicted_rows=934
rejected_disconnected=0
rejected_charged=18
rejected_unsupported_syntax=5
rejected_parse=41
rejected_phosphorus_count=0
rejected_p_c3_contract=503
rejected_default_bde=9
rejected_exposed=41
rejected_duplicate_signature=7
family_p_direct_aromatic3=329
family_p_direct_saturated3=141
family_p_mixed_or_unsaturated3=464

TOOLCHAIN AND QUALITY GATES
rustc=rustc 1.94.0 (4a4ef493e 2026-03-02)
cargo=cargo 1.94.0 (85eff7c80 2026-01-15)
cargo_test_bin=5 passed; 0 failed
cargo_test_lib=654 passed; 0 failed

FROZEN COMMANDS
predict=target/debug/chem-v8-blind predict ../research/chemistry/validation/data/kraken_dft_structures.tsv src/bin ../research/chemistry/validation/results/chem_v8_predictions.tsv
evaluate=target/debug/chem-v8-blind evaluate ../research/chemistry/validation/results/chem_v8_predictions.tsv ../research/chemistry/validation/data/kraken_dft_targets.tsv ../research/chemistry/validation/results/CHEM-V8-Result.md

REVEAL RULE
Only after this manifest commit and the freeze artifact commit are pushed may columns A, CJ, GA, and AX be extracted from descriptors.xlsx. No confirmatory code, cohort, threshold, or predictor changes are permitted after reveal.
