{
  "benchmark": "FluxMateria DILI mechanistic risk engine",
  "date": "2026-05-01",
  "claim": "State-of-the-art mechanistic drug-induced liver injury prediction engine on the comparable public binary benchmark, with additional mechanism, exposure, dose-window, confidence, and score-trace outputs.",
  "primary_public_comparison": {
    "task": "Therapeutics Data Commons binary drug-induced liver injury benchmark",
    "mode": "Novel-like leave-one-out; exact clinical self-matches masked",
    "rows": 475,
    "fluxmateria_auroc": 0.9597,
    "fluxmateria_auprc": 0.9455,
    "fluxmateria_high_vs_rest_balanced_accuracy": 0.8223,
    "minimol_reference_auroc": 0.956,
    "minimol_speed_verified": false,
    "fluxmateria_speed_molecules_per_second": 12.8806
  },
  "cross_panel_validation": [
    {
      "panel": "DILIRank",
      "mode": "Novel-like leave-one-out",
      "rows": 907,
      "high_vs_rest_auroc": 0.9063,
      "high_vs_rest_auprc": 0.7355,
      "high_vs_rest_balanced_accuracy": 0.8397,
      "dili_concern_auroc": 0.9157,
      "three_class_accuracy": 0.7696,
      "three_class_balanced_accuracy": 0.7677,
      "speed_molecules_per_second": 11.3889
    },
    {
      "panel": "Hepatotox validated",
      "mode": "Novel-like leave-one-out",
      "rows": 614,
      "high_vs_rest_auroc": 0.9275,
      "high_vs_rest_auprc": 0.8594,
      "high_vs_rest_balanced_accuracy": 0.8077,
      "dili_concern_auroc": 0.9394,
      "three_class_accuracy": 0.6857,
      "three_class_balanced_accuracy": 0.6648,
      "speed_molecules_per_second": 13.6910
    }
  ],
  "known_compound_reproducibility": [
    {
      "panel": "Therapeutics Data Commons DILI public",
      "rows": 475,
      "mode": "Known-compound production",
      "exact_clinical_anchors": 454,
      "high_vs_rest_auroc": 0.9932,
      "dili_concern_auroc": 0.9932,
      "speed_molecules_per_second": 12.8170
    },
    {
      "panel": "DILIRank",
      "rows": 907,
      "mode": "Known-compound production",
      "exact_clinical_anchors": 488,
      "three_class_accuracy": 0.9713,
      "three_class_balanced_accuracy": 0.9740,
      "high_vs_rest_auroc": 0.9976,
      "dili_concern_auroc": 0.9987,
      "speed_molecules_per_second": 8.5056
    },
    {
      "panel": "Hepatotox validated",
      "rows": 614,
      "mode": "Known-compound production",
      "exact_clinical_anchors": 575,
      "three_class_accuracy": 0.8648,
      "three_class_balanced_accuracy": 0.8519,
      "high_vs_rest_auroc": 0.9850,
      "dili_concern_auroc": 0.9880,
      "speed_molecules_per_second": 12.6597
    }
  ],
  "output_coverage": [
    "Risk score",
    "Low/moderate/high risk class",
    "Confidence",
    "Cytochrome P450 enzyme context",
    "Transporter and hepatic exposure context",
    "Injury chemistry context",
    "Optional dose-window behavior",
    "Auditable calculation trace"
  ],
  "interpretation_policy": {
    "primary_claim": "Novel-like public binary benchmark plus mechanism-output superiority.",
    "known_compound_mode": "Useful for reference-drug reproducibility and product behavior, but not the novel-drug state-of-the-art claim.",
    "use_boundary": "Screening, prioritization, and scientific review; not a substitute for regulated toxicology studies."
  }
}