﻿{
    "packet_id":  "explicit_solvation_nonwater_external_packet_2026-03-07",
    "snapshot_date":  "2026-03-07",
    "sanitized_public_export":  true,
    "benchmark_type":  "external_phase1_screening",
    "overall":  {
                    "total_cases":  194,
                    "mean_mae_kcal_mol":  0.1639,
                    "max_solvent_mae_kcal_mol":  0.1823
                },
    "solvents":  [
                     {
                         "solvent":  "methanol",
                         "dataset":  "Methanol external screening subset",
                         "cases":  97,
                         "mae_kcal_mol":  0.1636,
                         "rmse_kcal_mol":  0.2249,
                         "r_squared":  0.988,
                         "worst_case_abs_error_kcal_mol":  0.7772
                     },
                     {
                         "solvent":  "ethanol",
                         "dataset":  "Ethanol external screening subset",
                         "cases":  65,
                         "mae_kcal_mol":  0.1428,
                         "rmse_kcal_mol":  0.1919,
                         "r_squared":  0.9944,
                         "worst_case_abs_error_kcal_mol":  0.6431
                     },
                     {
                         "solvent":  "acetonitrile",
                         "dataset":  "Acetonitrile external screening subset",
                         "cases":  15,
                         "mae_kcal_mol":  0.167,
                         "rmse_kcal_mol":  0.2224,
                         "r_squared":  0.9372,
                         "worst_case_abs_error_kcal_mol":  0.5027
                     },
                     {
                         "solvent":  "dmso",
                         "dataset":  "DMSO external screening subset",
                         "cases":  17,
                         "mae_kcal_mol":  0.1823,
                         "rmse_kcal_mol":  0.2204,
                         "r_squared":  0.9712,
                         "worst_case_abs_error_kcal_mol":  0.3796
                     }
                 ],
    "notes":  [
                  "These non-water packets use curated external phase-1 datasets for each solvent.",
                  "This export is sanitized and excludes internal implementation names, internal scripts, and tuning notes.",
                  "Water external benchmarking remains the larger headline packet; these non-water packets extend public solvent coverage."
              ]
}
