{
  "schema": "biosim.learning_evidence_snapshot_v2",
  "date": "2026-09-14",
  "source_artifact_sha256": {
    "diffusion": "29f277ea26b5d80837e782ea0e4b6adf26f2ff589a195f4b2277d1ae677327b7",
    "models": "24e9232dfbcd7bf109082b7667da9a35f0c5649d8990300c90858c13b37e5b81",
    "model_result_audit": "0fde58e1f71033927e8586f12dc360a580faa93feb9a27b5a29b9f938ec24ab2",
    "analysis_regression": "e2accfc6e02e2d1af730d7713206d3a0c0fbdbd5fd33916bf8488ae991daf0ff",
    "preflight": "7ba1ab7fad11989bc633726f6918ab514101c96f640b6334b9f9bbd2078da7bf",
    "preflight_gate": "29ddb2d08ab296dbead442e7547f08eeace77ae6ab886671ca5be386d7cfeb21"
  },
  "diffusion": {
    "schema": "biosim.diffusion_handoff_analysis_v2",
    "status": "pass_conditional_diffusion_handoff",
    "checks": {
      "fit_uncertainty_halfwidth_within_30_percent": true,
      "diffusive_regime_agreement_within_30_percent": true,
      "heldout_msd_within_30_percent_at_all_lags": true,
      "heldout_cartesian_variances_within_30_percent": true,
      "coarse_clock_and_noise_implementation": true
    },
    "operator_sha256": "2e9177f26e7c8829035f57ab343de07e9d9fdf09fed621901bd8ff57f486ed07",
    "frozen_protocol_sha256": "3a50a3a386cc7ed0b1168633b912e5e899844dd5d1d6e222f239c89f235d4cb2",
    "reference_review_sha256": {
      "original": "b7fbb70400be75e60cc25a355841cfd5ccf2354367406e669b050fb35aa55f67",
      "expansion": "bf6b7ac05293e35a8266f6a834d4eabe06bbdcd11ff11a71b74aaeac61659492"
    },
    "fit_ownership": [
      "original/0",
      "original/1",
      "expansion/0",
      "expansion/1",
      "expansion/2",
      "expansion/3"
    ],
    "heldout_ownership": [
      "expansion/4",
      "expansion/5",
      "expansion/6",
      "expansion/7"
    ],
    "exposed_previous_test_excluded_from_new_fit_and_test": [
      "original/2",
      "original/3"
    ],
    "D_nm2_per_ps": 0.0016715660509751126,
    "D_m2_per_s": 1.6715660509751126e-09,
    "D_replica_bootstrap_95_percent_interval_nm2_per_ps": [
      0.0014321780574093742,
      0.0019135386982909403
    ],
    "uncertainty_scope": "Conditional empirical cluster bootstrap of six independent velocity/thermostat replicas sharing one initial box, each separately equilibrated; four new evaluation replicas. Not an experimental error interval or evidence of between-system generalization.",
    "bootstrap_resamples": 2000,
    "bootstrap_seed": 140909,
    "fit_blocks": 60,
    "heldout_blocks": 40,
    "block_length_ps": 200,
    "per_replica_D_nm2_per_ps": {
      "original": [
        0.0011444979411993047,
        0.0016420763770438132,
        0.00183143974832114,
        0.0016624001430572005
      ],
      "expansion": [
        0.0015581870500162938,
        0.002071177481134364,
        0.0020615529389581356,
        0.0015519045174987641,
        0.0013847812687357677,
        0.0017398245301384512,
        0.0016286021505872346,
        0.00169574916338216
      ]
    },
    "short_lag_D": 0.0015786254091049946,
    "long_lag_D": 0.0016978561875246507,
    "lags_ps": [
      5.0,
      10.0,
      20.0,
      40.0,
      80.0
    ],
    "fit_msd_nm2": [
      0.05093753170160196,
      0.09916456519047363,
      0.19318747276419582,
      0.38908483764095436,
      0.8028466247478301
    ],
    "heldout_msd_nm2": [
      0.05245051906455325,
      0.101832353707494,
      0.19437123072971008,
      0.38405804942144833,
      0.7789578511517734
    ],
    "heldout_msd_replica_bootstrap_95_percent_interval_nm2": [
      [
        0.050909157419565476,
        0.0981385639445562,
        0.18386870578673417,
        0.3546435862109584,
        0.7113029981823473
      ],
      [
        0.05399188070954103,
        0.10513099355582926,
        0.20176348377036665,
        0.41270668496921503,
        0.8237217884005085
      ]
    ],
    "brownian_expected_msd_nm2": [
      0.05014698152925338,
      0.10029396305850675,
      0.2005879261170135,
      0.401175852234027,
      0.802351704468054
    ],
    "heldout_msd_relative_errors": [
      0.045935716668332294,
      0.01533881603711107,
      0.030992370815364545,
      0.042669075711448734,
      0.02915660699168121
    ],
    "heldout_cartesian_variance_nm2": [
      [
        0.016861085269805547,
        0.01832416594383873,
        0.01726919841813496
      ],
      [
        0.032175159978388025,
        0.03619004187423797,
        0.03055003893377934
      ],
      [
        0.061072781564142566,
        0.07396618798151382,
        0.060212799249306156
      ],
      [
        0.11506170433795508,
        0.1312122231981699,
        0.12802264315083692
      ],
      [
        0.24393308175517472,
        0.23700660763129966,
        0.22899444714071626
      ]
    ],
    "heldout_cartesian_variance_relative_errors": [
      [
        0.008699911078571265,
        0.09622745288164203,
        0.033114928845373814
      ],
      [
        0.03757437644720785,
        0.08251905011849248,
        0.08618511018580777
      ],
      [
        0.08659335464913887,
        0.10624088019682865,
        0.09945528006235749
      ],
      [
        0.13956657388117033,
        0.01879271296498497,
        0.042644448030078164
      ],
      [
        0.0879320861532974,
        0.1138302331328711,
        0.14378777087834893
      ]
    ],
    "heldout_cartesian_variance_replica_bootstrap_95_percent_interval_nm2": [
      [
        [
          0.016264685911836836,
          0.017567486334992742,
          0.016045735120582084
        ],
        [
          0.017447718915493193,
          0.019000648919194923,
          0.01808499658938986
        ]
      ],
      [
        [
          0.030745905227338523,
          0.032156511531477125,
          0.028930844864070493
        ],
        [
          0.03295969845447325,
          0.03882706013560595,
          0.032098139719479044
        ]
      ],
      [
        [
          0.05408435288680978,
          0.06567457826961244,
          0.055750737584201834
        ],
        [
          0.06532215610634827,
          0.0812096406798945,
          0.06484063373475987
        ]
      ],
      [
        [
          0.09740730126789866,
          0.101410409302609,
          0.10438821703510497
        ],
        [
          0.13290415056260865,
          0.153003281837965,
          0.15025198942602414
        ]
      ],
      [
        [
          0.2311288191458364,
          0.18241361063936337,
          0.16005349274564334
        ],
        [
          0.2621181984457769,
          0.2944756319182976,
          0.3168524894958575
        ]
      ]
    ],
    "heldout_nonoverlapping_displacements_per_lag": [
      1600,
      800,
      400,
      200,
      100
    ],
    "gaussian_cdf_distances_diagnostic_only": [
      0.011527063874626459,
      0.015604875502868043,
      0.025212019755369908,
      0.025314284146483845,
      0.048683358585782655
    ],
    "coarse_ensemble_particles": 8192,
    "coarse_ensemble_physical_time_ps": 80,
    "coarse_ensemble_msd_nm2": [
      0.049567812665581315,
      0.10019632112188205,
      0.20093165080735795,
      0.40879968959822854,
      0.796583474663394
    ],
    "coarse_ensemble_wall_seconds": 0.4901893548667431,
    "single_coarse_trace_physical_time_ps": 2000,
    "single_coarse_trace_wall_seconds": 0.0016910796985030174,
    "coarse_trace_sha256": "dd23e014f18fdfa32b2f13fca524b3afc8b9c48f68d2f4a981375370a5d951a7",
    "reference_scope": "Finite periodic box under the specified classical potential and Langevin thermostat; not experimental infinite-dilution or ML/QM diffusion.",
    "limitations": [
      "A conditional classical finite-box sodium self-diffusion handoff only.",
      "No experimental diffusion accuracy, ML/QM qualification, reaction/association rates, protein diffusion or organelle-scale transfer.",
      "Old failed evaluation is preserved, not reclassified as training.",
      "Confidence intervals are diagnostic; no failed point-estimate gate is waived."
    ],
    "elapsed_seconds": 0.9540324863046408
  },
  "models": {
    "schema": "biosim.bms_author_paired_evaluation_v1",
    "status": "complete_assessment",
    "model_qualified": false,
    "operator_sha256": "82a9aa20aee7cb063039cd9811b01a312d7f4b44b5e04c4aab00db8c8bf13d1a",
    "manifest_sha256": "5a4b39fbe87eb386cbb13cf080488e16c8a454d1c3e7b984b685d43746c32ec9",
    "scope": "Author external BMS conformations, no fitting. MM forces are quantum embedding response, not total classical solvent forces. Finite predictions are not an accuracy pass.",
    "runtime": {
      "python": "3.11.10",
      "torch": "2.4.1+cu124",
      "numpy": "1.26.4",
      "device": "cuda",
      "gpu": "NVIDIA RTX 2000 Ada Generation"
    },
    "evaluation_precision": "float32, TF32 disabled, native unpadded one-configuration inference, pol_scaling=1.0",
    "metric_policy": "Energy residuals centered within source/native molecule across evaluation conformations; singletons excluded only from relative-energy metric. All failures counted. Paired metrics use the identical finite ID intersection.",
    "expected_records_per_model": 899,
    "progress": {
      "released": 899,
      "checkpoint3900": 875
    },
    "elapsed_seconds": 82.23177312128246,
    "checkpoint_steps": 3900,
    "checkpoint_seen": 41923,
    "models": {
      "released": {
        "finite_records": 899,
        "attempted_records": 899,
        "statuses": {
          "finite": 899
        },
        "qm_force_rmse_ev_a": 0.06851868659618658,
        "qm_configuration_mean_rmse_ev_a": 0.06634727063569429,
        "mm_force_rmse_ev_a": 0.00751129667245026,
        "mm_configuration_mean_rmse_ev_a": 0.007290960712631348,
        "within_molecule_relative_energy_records": 895,
        "within_molecule_relative_energy_rmse_ev": 0.17371435246207625
      },
      "checkpoint3900": {
        "finite_records": 899,
        "attempted_records": 899,
        "statuses": {
          "finite": 899
        },
        "qm_force_rmse_ev_a": 0.0731462449461571,
        "qm_configuration_mean_rmse_ev_a": 0.07119732739758675,
        "mm_force_rmse_ev_a": 0.00829284961137196,
        "mm_configuration_mean_rmse_ev_a": 0.008087945920111372,
        "within_molecule_relative_energy_records": 895,
        "within_molecule_relative_energy_rmse_ev": 0.19564447992672268
      }
    },
    "paired_finite_records": 899,
    "paired_metrics": {
      "released": {
        "finite_records": 899,
        "attempted_records": 899,
        "statuses": {
          "finite": 899
        },
        "qm_force_rmse_ev_a": 0.06851868659618658,
        "qm_configuration_mean_rmse_ev_a": 0.06634727063569429,
        "mm_force_rmse_ev_a": 0.00751129667245026,
        "mm_configuration_mean_rmse_ev_a": 0.007290960712631348,
        "within_molecule_relative_energy_records": 895,
        "within_molecule_relative_energy_rmse_ev": 0.17371435246207625
      },
      "checkpoint3900": {
        "finite_records": 899,
        "attempted_records": 899,
        "statuses": {
          "finite": 899
        },
        "qm_force_rmse_ev_a": 0.0731462449461571,
        "qm_configuration_mean_rmse_ev_a": 0.07119732739758675,
        "mm_force_rmse_ev_a": 0.00829284961137196,
        "mm_configuration_mean_rmse_ev_a": 0.008087945920111372,
        "within_molecule_relative_energy_records": 895,
        "within_molecule_relative_energy_rmse_ev": 0.19564447992672268
      }
    },
    "per_source": {
      "released": {
        "mini-proteins-0": {
          "finite_records": 185,
          "attempted_records": 185,
          "statuses": {
            "finite": 185
          },
          "qm_force_rmse_ev_a": 0.07322404958082845,
          "qm_configuration_mean_rmse_ev_a": 0.07224131994539214,
          "mm_force_rmse_ev_a": 0.009078613405452804,
          "mm_configuration_mean_rmse_ev_a": 0.00900381753950117,
          "within_molecule_relative_energy_records": 185,
          "within_molecule_relative_energy_rmse_ev": 0.3530837122180168
        },
        "peptides": {
          "finite_records": 714,
          "attempted_records": 714,
          "statuses": {
            "finite": 714
          },
          "qm_force_rmse_ev_a": 0.06522277804094428,
          "qm_configuration_mean_rmse_ev_a": 0.06473261954339164,
          "mm_force_rmse_ev_a": 0.0068276743474112115,
          "mm_configuration_mean_rmse_ev_a": 0.006776899311128992,
          "within_molecule_relative_energy_records": 710,
          "within_molecule_relative_energy_rmse_ev": 0.07453636314288964
        }
      },
      "checkpoint3900": {
        "mini-proteins-0": {
          "finite_records": 185,
          "attempted_records": 185,
          "statuses": {
            "finite": 185
          },
          "qm_force_rmse_ev_a": 0.07734646702626702,
          "qm_configuration_mean_rmse_ev_a": 0.07630792735783666,
          "mm_force_rmse_ev_a": 0.00980144717918588,
          "mm_configuration_mean_rmse_ev_a": 0.009738941405960124,
          "within_molecule_relative_energy_records": 185,
          "within_molecule_relative_energy_rmse_ev": 0.41172103934898796
        },
        "peptides": {
          "finite_records": 714,
          "attempted_records": 714,
          "statuses": {
            "finite": 714
          },
          "qm_force_rmse_ev_a": 0.07023250890753857,
          "qm_configuration_mean_rmse_ev_a": 0.0698121525884506,
          "mm_force_rmse_ev_a": 0.007647258918943547,
          "mm_configuration_mean_rmse_ev_a": 0.00760190122270772,
          "within_molecule_relative_energy_records": 710,
          "within_molecule_relative_energy_rmse_ev": 0.06388339758426965
        }
      }
    },
    "peak_gpu_allocated_bytes": 1154629120
  },
  "model_result_audit": {
    "status": "passed_result_reconciliation",
    "records_per_model": 899,
    "relative_energy_records": 895,
    "singleton_records_without_energy_difference": 4,
    "checkpoint_error_change_percent": {
      "qm_force_rmse_ev_a": 6.753717241024959,
      "mm_force_rmse_ev_a": 10.40503355150728,
      "within_molecule_relative_energy_rmse_ev": 12.62424615688218
    },
    "pod_stop_verified": true,
    "checks": [
      "Downloaded artifact SHA-256 matches operator receipts",
      "All 899 expected IDs, native locators and correlation owners match for both models",
      "Independent pooled force and molecule-relative energy metrics reproduce report"
    ],
    "decision": "Retain original released weights as baseline. Do not resume this fitting recipe: it worsened aggregate external errors and remains partial. Finite author-test predictions do not resolve the exposed high-energy tripeptide failure or establish reactive/kinetic accuracy."
  },
  "analysis_regression": {
    "status": "passed",
    "operator_sha256": "2e9177f26e7c8829035f57ab343de07e9d9fdf09fed621901bd8ff57f486ed07",
    "checks": [
      "Original point-estimate D, heldout MSD and directional variances reproduced without changing earlier failure",
      "Perturbing heldout trajectories changes heldout errors but not fitted D or fit uncertainty",
      "The bootstrap resamples whole replicas, not individual overlapping time origins"
    ],
    "prior_D_nm2_per_ps": 0.0013932871591215588
  },
  "preflight": {
    "schema": "biosim.native_model_preflight_v1",
    "status": "complete_preflight",
    "model_qualified": false,
    "training_authorized_by_this_report": false,
    "manifest_sha256": "b8dc7a03ec049a3a684935da9c04957f507535de16ded4bb6f787a6d9d374089",
    "operator_sha256": "0ae5423ebe4fd07f1a88b2e6e2925f45416c11dc22762ad5d7e04f8c70d81ff0",
    "reader_sha256": "cfa137d1cc679d9f1228ab8614c8440e36384c5628435805b9322276aa38a68a",
    "scope": "Original released weights, BMS reference mode pol_scaling=1, float32 without TF32. First-derivative numerical compatibility only. No fitting, label rejection or production qualification. Training still requires its loss/backward and scientific validation gates.",
    "plan_sha256": "ed8453c79bd7b99b5e4e5902befa972664b7c5a12f78a64a62c0e113a75e772c",
    "expected_records": 90540,
    "weights_sha256": "1b8cd28e488bf68e8a3a242cebed0eb65698e2f556516cf626d86a0a589cc151",
    "expected_batches": 8422,
    "device": "cuda",
    "torch_version": "2.4.1+cu124",
    "numpy_version": "1.26.4",
    "active_batch": 8421,
    "processed_records": 90540,
    "status_counts": {
      "finite_prediction": 90428,
      "nonfinite_prediction": 3
    },
    "elapsed_seconds": 459.31835396774113,
    "all_predictions_finite": false,
    "decision": "block_training_until_model_compatibility_is_resolved",
    "summary": {
      "records": 90540,
      "statuses": {
        "finite_prediction": 90537,
        "nonfinite_prediction": 3
      },
      "qm_force_rmse_ev_a_quantiles": {
        "0": 0.007976713152707815,
        "0.5": 0.09687900581121753,
        "0.9": 0.20918683204108693,
        "0.99": 0.5812680352547341,
        "1": 3.652805595332961
      },
      "mm_response_rmse_ev_a_quantiles": {
        "0": 0.00034978327596102014,
        "0.5": 0.003863038405646759,
        "0.9": 0.0076822346890407355,
        "0.99": 0.016719097027266656,
        "1": 0.3835805975344884
      },
      "relative_energy_records": 90506,
      "within_molecule_absolute_relative_energy_error_ev_quantiles": {
        "0.5": 0.0625175709742507,
        "0.9": 0.2109129998661956,
        "0.99": 0.5125242223928567,
        "1": 4.151216550257232
      }
    },
    "per_source": {
      "reactions": {
        "records": 25000,
        "statuses": {
          "finite_prediction": 25000
        },
        "qm_force_rmse_ev_a_quantiles": {
          "0": 0.007976713152707815,
          "0.5": 0.055635446904783094,
          "0.9": 0.1614395684231398,
          "0.99": 0.3574133299773297,
          "1": 2.156281707899901
        },
        "mm_response_rmse_ev_a_quantiles": {
          "0": 0.00034978327596102014,
          "0.5": 0.0011179685631369585,
          "0.9": 0.0023605874403699453,
          "0.99": 0.004546703619565656,
          "1": 0.011254481925369675
        },
        "relative_energy_records": 25000,
        "within_molecule_absolute_relative_energy_error_ev_quantiles": {
          "0.5": 0.03974249339171365,
          "0.9": 0.12645931628985638,
          "0.99": 0.30036255175463317,
          "1": 1.277775628534073
        }
      },
      "small-molecules-0": {
        "records": 50000,
        "statuses": {
          "finite_prediction": 50000
        },
        "qm_force_rmse_ev_a_quantiles": {
          "0": 0.018850618477454076,
          "0.5": 0.10182752095023653,
          "0.9": 0.24444181510140442,
          "0.99": 0.7221287815354096,
          "1": 3.652805595332961
        },
        "mm_response_rmse_ev_a_quantiles": {
          "0": 0.001148301421946329,
          "0.5": 0.004141275054294319,
          "0.9": 0.006913032885430489,
          "0.99": 0.016971402360264752,
          "1": 0.3835805975344884
        },
        "relative_energy_records": 49997,
        "within_molecule_absolute_relative_energy_error_ev_quantiles": {
          "0.5": 0.06775751006352948,
          "0.9": 0.20998566470589144,
          "0.99": 0.5240636839543007,
          "1": 4.151216550257232
        }
      },
      "tripeptides-0": {
        "records": 15540,
        "statuses": {
          "finite_prediction": 15537,
          "nonfinite_prediction": 3
        },
        "qm_force_rmse_ev_a_quantiles": {
          "0": 0.045609931456683586,
          "0.5": 0.114106546386384,
          "0.9": 0.18012289862891842,
          "0.99": 0.4047935221387679,
          "1": 0.9527728589489521
        },
        "mm_response_rmse_ev_a_quantiles": {
          "0": 0.0027582801983544124,
          "0.5": 0.0064036481758292015,
          "0.9": 0.011819269906625521,
          "0.99": 0.01980910942975679,
          "1": 0.03695153770021719
        },
        "relative_energy_records": 15509,
        "within_molecule_absolute_relative_energy_error_ev_quantiles": {
          "0.5": 0.10847290502715623,
          "0.9": 0.3013657503281138,
          "0.99": 0.6187867803609697,
          "1": 1.4739025813687476
        }
      }
    },
    "worst_finite_qm_force_cases": [
      {
        "id": 429858,
        "native_id": "135230149/135230149-11",
        "component": "small-molecules/135230149",
        "role": "train",
        "source_id": "small-molecules-0",
        "status": "finite_prediction",
        "energy_residual_ev": 99104.20398896061,
        "qm_force_mse_ev2_a2": 13.342988717295789,
        "mm_response_mse_ev2_a2": 0.10510610223068242,
        "maximum_predicted_qm_force_ev_a": 31.2227783203125
      },
      {
        "id": 409347,
        "native_id": "135096004/135096004-32",
        "component": "small-molecules/135096004",
        "role": "train",
        "source_id": "small-molecules-0",
        "status": "finite_prediction",
        "energy_residual_ev": 43340.351334243176,
        "qm_force_mse_ev2_a2": 8.255039215771145,
        "mm_response_mse_ev2_a2": 0.00018503246111085383,
        "maximum_predicted_qm_force_ev_a": 6.2993621826171875
      },
      {
        "id": 429868,
        "native_id": "135230149/135230149-20",
        "component": "small-molecules/135230149",
        "role": "train",
        "source_id": "small-molecules-0",
        "status": "finite_prediction",
        "energy_residual_ev": 99103.85341241605,
        "qm_force_mse_ev2_a2": 7.407966226005062,
        "mm_response_mse_ev2_a2": 0.14713407480491517,
        "maximum_predicted_qm_force_ev_a": 17.337223052978516
      },
      {
        "id": 409767,
        "native_id": "135097481/135097481-14",
        "component": "small-molecules/135097481",
        "role": "train",
        "source_id": "small-molecules-0",
        "status": "finite_prediction",
        "energy_residual_ev": 49290.09100065258,
        "qm_force_mse_ev2_a2": 5.054577366517649,
        "mm_response_mse_ev2_a2": 0.00017230836193287804,
        "maximum_predicted_qm_force_ev_a": 7.569427490234375
      },
      {
        "id": 347722,
        "native_id": "rxn8944/rxn8944-37",
        "component": "reactions/rxn0062",
        "role": "train",
        "source_id": "reactions",
        "status": "finite_prediction",
        "energy_residual_ev": 7601.645643108386,
        "qm_force_mse_ev2_a2": 4.649550803823713,
        "mm_response_mse_ev2_a2": 1.5962736727052245e-05,
        "maximum_predicted_qm_force_ev_a": 3.6180455684661865
      },
      {
        "id": 429860,
        "native_id": "135230149/135230149-13",
        "component": "small-molecules/135230149",
        "role": "train",
        "source_id": "small-molecules-0",
        "status": "finite_prediction",
        "energy_residual_ev": 99105.84441419411,
        "qm_force_mse_ev2_a2": 4.370488429153227,
        "mm_response_mse_ev2_a2": 0.04422286746495371,
        "maximum_predicted_qm_force_ev_a": 11.337018966674805
      },
      {
        "id": 408426,
        "native_id": "135093564/135093564-31",
        "component": "small-molecules/135093564",
        "role": "train",
        "source_id": "small-molecules-0",
        "status": "finite_prediction",
        "energy_residual_ev": 8405.82124690041,
        "qm_force_mse_ev2_a2": 4.1823527606020345,
        "mm_response_mse_ev2_a2": 2.9919973587526085e-05,
        "maximum_predicted_qm_force_ev_a": 10.49346923828125
      },
      {
        "id": 387282,
        "native_id": "104026166/104026166-25",
        "component": "small-molecules/104026166",
        "role": "train",
        "source_id": "small-molecules-0",
        "status": "finite_prediction",
        "energy_residual_ev": 40767.26680537134,
        "qm_force_mse_ev2_a2": 4.1074714102370145,
        "mm_response_mse_ev2_a2": 0.030172872941022586,
        "maximum_predicted_qm_force_ev_a": 7.048680305480957
      },
      {
        "id": 404407,
        "native_id": "135074609/135074609-2",
        "component": "small-molecules/135074609",
        "role": "train",
        "source_id": "small-molecules-0",
        "status": "finite_prediction",
        "energy_residual_ev": 38601.18386610577,
        "qm_force_mse_ev2_a2": 3.878699073061779,
        "mm_response_mse_ev2_a2": 0.00013001461736475908,
        "maximum_predicted_qm_force_ev_a": 2.731752395629883
      },
      {
        "id": 405161,
        "native_id": "135080530/135080530-14",
        "component": "small-molecules/135080530",
        "role": "train",
        "source_id": "small-molecules-0",
        "status": "finite_prediction",
        "energy_residual_ev": 22690.099680240397,
        "qm_force_mse_ev2_a2": 3.806112941043174,
        "mm_response_mse_ev2_a2": 0.001253089892843029,
        "maximum_predicted_qm_force_ev_a": 7.8953857421875
      }
    ],
    "records_sha256": "7cacadb222e247caa53a13def91d48559a335bbff6db6a38c36955fdb2656394",
    "peak_gpu_allocated_bytes": 684040192
  },
  "preflight_gate": {
    "schema": "biosim.native_preflight_gate_v1",
    "status": "blocked_numerical_failures",
    "training_can_proceed_past_this_gate": false,
    "model_qualified": false,
    "records": 90540,
    "finite_records": 90537,
    "per_source": {
      "reactions": {
        "finite_prediction": 25000
      },
      "small-molecules-0": {
        "finite_prediction": 50000
      },
      "tripeptides-0": {
        "finite_prediction": 15537,
        "nonfinite_prediction": 3
      }
    },
    "failure_cases": [
      {
        "id": 1355372,
        "native_id": "ALA_ILE_ILE/ALA_ILE_ILE-3",
        "component": "tripeptides/ALA_ILE_ILE",
        "role": "train",
        "source_id": "tripeptides-0",
        "status": "nonfinite_prediction",
        "minimum_qm_distance_a": 0.5971446760536882,
        "nearest_qm_atomic_numbers": [
          1,
          1
        ],
        "finite_energy": true,
        "nonfinite_qm_components": 180,
        "nonfinite_real_mm_components": 0
      },
      {
        "id": 1360676,
        "native_id": "ASN_GLU_ARG/ASN_GLU_ARG-9",
        "component": "tripeptides/ASN_GLU_ARG",
        "role": "train",
        "source_id": "tripeptides-0",
        "status": "nonfinite_prediction",
        "minimum_qm_distance_a": 0.5619486882005876,
        "nearest_qm_atomic_numbers": [
          1,
          1
        ],
        "finite_energy": true,
        "nonfinite_qm_components": 195,
        "nonfinite_real_mm_components": 0
      },
      {
        "id": 1362812,
        "native_id": "ASN_LYS_GLN/ASN_LYS_GLN-7",
        "component": "tripeptides/ASN_LYS_GLN",
        "role": "train",
        "source_id": "tripeptides-0",
        "status": "nonfinite_prediction",
        "minimum_qm_distance_a": 0.5897539693792202,
        "nearest_qm_atomic_numbers": [
          1,
          1
        ],
        "finite_energy": true,
        "nonfinite_qm_components": 195,
        "nonfinite_real_mm_components": 0
      }
    ],
    "manifest_sha256": "b8dc7a03ec049a3a684935da9c04957f507535de16ded4bb6f787a6d9d374089",
    "plan_sha256": "ed8453c79bd7b99b5e4e5902befa972664b7c5a12f78a64a62c0e113a75e772c",
    "preflight_review_sha256": "7ba1ab7fad11989bc633726f6918ab514101c96f640b6334b9f9bbd2078da7bf",
    "preflight_records_sha256": "7cacadb222e247caa53a13def91d48559a335bbff6db6a38c36955fdb2656394",
    "guard_sha256": "fd87d29db399088313c8f797e05dc857212d1d0b6ebc36a4c56d6a70de8e5e6b",
    "scope": "A pass only clears first-derivative numerical compatibility. It does not qualify accuracy, second derivatives or production training. Failures remain native reference records, not rejected quantum labels."
  }
}