{
  "snapshot_date": "2026-03-07",
  "benchmark_type": "strict_repeated_holdout",
  "scope": "native_explicit_nonwater_carriers",
  "corpus": "expanded_solprop_enriched_nonwater_external_corpus",
  "repeats": 64,
  "test_fraction": 0.25,
  "overall_mae_kcal_mol": 0.5421861166293496,
  "overall_rmse_kcal_mol": 0.972800580159454,
  "total_cases": 436,
  "solvents": [
    {
      "solvent": "methanol",
      "dataset_n": 161,
      "split_mae_mean_kcal_mol": 0.4685633049525444,
      "split_mae_std_kcal_mol": 0.06147101242213797,
      "worst_category": "amide_primary_secondary",
      "worst_category_mae_kcal_mol": 0.5763930696708346,
      "all_categories_n_ge_3_at_or_below_0_5_mae": false
    },
    {
      "solvent": "ethanol",
      "dataset_n": 147,
      "split_mae_mean_kcal_mol": 0.7955059404141404,
      "split_mae_std_kcal_mol": 0.11793479815795048,
      "worst_category": "phenolic_polar_aromatic",
      "worst_category_mae_kcal_mol": 1.008072813922849,
      "all_categories_n_ge_3_at_or_below_0_5_mae": false
    },
    {
      "solvent": "acetonitrile",
      "dataset_n": 67,
      "split_mae_mean_kcal_mol": 0.28135344453469946,
      "split_mae_std_kcal_mol": 0.07943738654265899,
      "worst_category": "general",
      "worst_category_mae_kcal_mol": 0.3191485675388788,
      "all_categories_n_ge_3_at_or_below_0_5_mae": true
    },
    {
      "solvent": "dmso",
      "dataset_n": 61,
      "split_mae_mean_kcal_mol": 0.3741032872313516,
      "split_mae_std_kcal_mol": 0.09729205066175664,
      "worst_category": "heavy_halomethane",
      "worst_category_mae_kcal_mol": 0.45461137652594774,
      "all_categories_n_ge_3_at_or_below_0_5_mae": true
    }
  ],
  "notes": [
    "This holdout snapshot is based on the expanded SolProp-enriched non-water corpus, not the smaller curated 194-case subset.",
    "The broader corpus is materially harder and should be compared separately from the smaller curated external packet.",
    "This export is sanitized and excludes internal formulas, script names, and tuning notes."
  ]
}