{
  "generated_at": "2026-03-07",
  "benchmark_type": "external_large_scale_screening",
  "dataset_label": "SolProp CombiSolv-Exp enriched non-water external corpus",
  "source_label": "SolProp CombiSolv-Exp",
  "source_doi": "10.1016/j.cej.2021.129307",
  "total_cases": 436,
  "weighted_mae_kcal_mol": 0.6155,
  "weighted_rmse_kcal_mol": 1.2162,
  "mean_solvent_mae_kcal_mol": 0.564,
  "mae_range_kcal_mol": [
    0.3103,
    0.8817
  ],
  "phase1_minimum_total_cases": 440,
  "remaining_minimum_gap_total_cases": 4,
  "remaining_solvent_gaps": {
    "acetonitrile": 33,
    "dmso": 39
  },
  "solvents": {
    "methanol": {
      "cases": 161,
      "mae_kcal_mol": 0.5308,
      "rmse_kcal_mol": 1.1077,
      "r_squared": 0.9543,
      "max_abs_error_kcal_mol": 7.0171
    },
    "ethanol": {
      "cases": 147,
      "mae_kcal_mol": 0.8817,
      "rmse_kcal_mol": 1.6501,
      "r_squared": 0.9273,
      "max_abs_error_kcal_mol": 6.7027
    },
    "acetonitrile": {
      "cases": 67,
      "mae_kcal_mol": 0.3103,
      "rmse_kcal_mol": 0.4026,
      "r_squared": 0.9462,
      "max_abs_error_kcal_mol": 0.9455
    },
    "dmso": {
      "cases": 61,
      "mae_kcal_mol": 0.533,
      "rmse_kcal_mol": 0.7708,
      "r_squared": 0.7379,
      "max_abs_error_kcal_mol": 2.6925
    }
  }
}