{
  "packet_version": "2026-03-05-public",
  "module": "Explicit Solvation",
  "benchmark": "Water Hydration Free Energy",
  "dataset": "FreeSolv v0.52 screening subset",
  "cases": 642,
  "units": {
    "primary": "kcal/mol",
    "secondary": "kJ/mol"
  },
  "headline_metrics": {
    "mae_kcal_mol": 0.3295,
    "rmse_kcal_mol": 0.4593,
    "mae_kJ_mol": 1.3787,
    "rmse_kJ_mol": 1.9219,
    "pearson_r": 0.9928,
    "r_squared": 0.9857
  },
  "distribution_metrics": {
    "median_abs_error_kcal_mol": 0.2427,
    "max_abs_error_kcal_mol": 2.4019,
    "within_uncertainty_fraction": 0.7492
  },
  "solvent_coverage": {
    "externally_benchmarked": [
      "Water (TIP3P)",
      "Water (TIP4P)"
    ],
    "regression_covered_nonwater": [
      "Methanol",
      "Ethanol",
      "Acetonitrile",
      "DMSO"
    ]
  },
  "highest_mae_chemotypes_n_ge_10": [
    {
      "chemotype": "halophenol_like",
      "n": 11,
      "mae_kcal_mol": 0.5812
    },
    {
      "chemotype": "chlorinated_hydrophobe",
      "n": 22,
      "mae_kcal_mol": 0.4713
    },
    {
      "chemotype": "phenolic_polar_aromatic",
      "n": 30,
      "mae_kcal_mol": 0.4178
    },
    {
      "chemotype": "monohaloalkane_long",
      "n": 17,
      "mae_kcal_mol": 0.4095
    },
    {
      "chemotype": "alkoxy_rich",
      "n": 11,
      "mae_kcal_mol": 0.4017
    },
    {
      "chemotype": "hydrophobe",
      "n": 36,
      "mae_kcal_mol": 0.3756
    }
  ],
  "top_absolute_error_cases": [
    {
      "case_id": "mobley_5732611",
      "chemotype": "general",
      "abs_error_kcal_mol": 2.4019
    },
    {
      "case_id": "mobley_3325209",
      "chemotype": "general",
      "abs_error_kcal_mol": 2.4012
    },
    {
      "case_id": "mobley_2763835",
      "chemotype": "hydrophobe",
      "abs_error_kcal_mol": 1.6854
    },
    {
      "case_id": "mobley_2751110",
      "chemotype": "phenolic_polar_aromatic",
      "abs_error_kcal_mol": 1.6367
    },
    {
      "case_id": "mobley_1178614",
      "chemotype": "halophenol_like",
      "abs_error_kcal_mol": 1.5996
    }
  ],
  "provenance": {
    "generated_utc": "2026-03-05T22:00:25Z",
    "sanitized_public_export": true
  }
}