{
  "comparison": {
    "schema": "biosim.auxiliary_gradient_control_comparison_v1",
    "status": "passed_matched_comparison_reconciliation",
    "initial_comparison": {
      "identical_record_and_reference_ids": true,
      "bitwise_predictions_required": false,
      "maximum_energy_difference_ev": 0.000518798828125,
      "force_rms_difference_ev_a": 3.2285145317028908e-06,
      "maximum_force_difference_ev_a": 0.0003662109375,
      "thresholds": {
        "maximum_energy_difference_ev": 0.001,
        "force_rms_difference_ev_a": 1e-05,
        "maximum_force_difference_ev_a": 0.001
      },
      "scope": "Same initializer/source/schedule contract, recomputed float32 GPU outputs; small roundoff differences retained explicitly."
    },
    "final_metrics": {
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          "qm_force_component_rmse_ev_a": 0.14521415337753496,
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        "tripeptides-0": {
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          "within_molecule_energy_rmse_ev": 0.27177579093057364,
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        "omol25": {
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      },
      "joint": {
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          "qm_force_component_rmse_ev_a": 0.145417385922047,
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        },
        "tripeptides-0": {
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    },
    "joint_relative_to_control_error_change_percent": {
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      "small-molecules-0": {
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    },
    "decision": "Retain joint-v3 as the incumbent mixed-reference recipe. At this fixed budget shared auxiliary gradients strongly improve full-QM energies and modestly improve their forces, while aggregate BMS differences are small. Preserve solution subset tradeoffs. No further fitting variant is authorized by this report itself.",
    "limits": [
      "One fixed seed and schedule, not a universal architecture ranking or global generalisation proof",
      "Tiny BMS differences should not be treated as conclusive model superiority",
      "Output-only calibration might behave differently with other budgets; this result applies to the matched tested recipe",
      "Native reference methods and exposed/project-held-out ownership remain unchanged",
      "No reaction rates or production deployment qualification"
    ],
    "audit_sha256": {
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      "joint": "9d4809debb90f584a0b5b2ffb0fa8aa01d5b3baf4d0ad7f0ce0528b37afdac4c"
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    "operator_sha256": "134e1be7ae1a6bb7253fd746d3d40f3277f9c07fc358eb7df76f9d888fa58b51",
    "new_model_calls": 0,
    "elapsed_seconds": 5.782747143879533
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  "independent_audit": {
    "status": "passed_independent_auxiliary_control_audit",
    "method_specific_validation_records": 3996,
    "initial_validation_recomputed": true,
    "matched_schedule_bytes_unchanged": true,
    "native_bms_fingerprints_reproduced": 2346,
    "initial_and_final_metrics": {
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        "small-molecules-0": {
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        },
        "tripeptides-0": {
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        "omol25": {
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          "total_energy_rmse_ev": 0.5092432896126311,
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        "spice2": {
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      },
      "final": {
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        "reactions": {
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        },
        "small-molecules-0": {
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    },
    "error_changes_percent": {
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    },
    "conditional_paired_group_bootstrap": {
      "replicates": 2000,
      "joint_groups": 116,
      "bms_qm_force_change_percent_95_interval": [
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      "bms_mm_response_change_percent_95_interval": [
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      "scope": "Conditional on these weights and selected validation groups, not training-seed or global chemistry uncertainty."
    },
    "checkpoint_sha256": "fbe2e5a009d6e2022a99522722d23bed22c73b0b84a4efc087623c1c1d74e5ee",
    "result_archive_sha256": "7b0471e4fb7c34417f12c0cd62db37fd40f3e0441fa3b9629e5a22b36951bde0",
    "review_sha256": "66944f29f2db99322edffce27432735007f5a2f42e82b9b9ec99619313415f8e",
    "operator_sha256": "9e03196907e077efd09a53dba841c4be1439ab2461ee93824cb44ef929f8faee",
    "elapsed_seconds": 17.683546311222017,
    "model_qualified": false,
    "scope": "Saved forces and energies reconciled independently with every native validation target. No extra model/QM calls or fitting. Subset-specific tradeoffs and modest solution changes must be reported."
  },
  "compute": {
    "gpu": "RTX 2000 Ada",
    "runtime_seconds": 2674.824353721924,
    "peak_gpu_allocated_bytes": 1608220160,
    "hourly_rate_usd": 0.24,
    "operator_stop_confirmed": true,
    "independent_provider_status": "EXITED"
  },
  "production_qualified": false
}