ADMET_CLF_TASKS = {
    "bioavailability_ma": {"name": "Bioavailability_Ma", "metric": "roc-auc"},
    "hia_hou": {"name": "HIA_Hou", "metric": "roc-auc"},
    "pgp_broccatelli": {"name": "Pgp_Broccatelli", "metric": "roc-auc"},
    "bbb_martins": {"name": "BBB_Martins", "metric": "roc-auc"},
    "cyp2c9_veith": {"name": "CYP2C9_Veith", "metric": "pr-auc"},
    "cyp2d6_veith": {"name": "CYP2D6_Veith", "metric": "pr-auc"},
    "cyp3a4_veith": {"name": "CYP3A4_Veith", "metric": "pr-auc"},
    "cyp2c9_substrate_carbonmangels": {
        "name": "CYP2C9_Substrate_CarbonMangels",
        "metric": "pr-auc",
    },
    "cyp2d6_substrate_carbonmangels": {
        "name": "CYP2D6_Substrate_CarbonMangels",
        "metric": "pr-auc",
    },
    "cyp3a4_substrate_carbonmangels": {
        "name": "CYP3A4_Substrate_CarbonMangels",
        "metric": "roc-auc",
    },
    "herg": {"name": "hERG", "metric": "roc-auc"},
    "ames": {"name": "AMES", "metric": "roc-auc"},
    "dili": {"name": "DILI", "metric": "roc-auc"},
}

clf_datasets = [
    "bioavailability_ma",
    "hia_hou",
    "pgp_broccatelli",
    "bbb_martins",
    "cyp2c9_veith",
    "cyp2d6_veith",
    "cyp3a4_veith",
    "cyp2c9_substrate_carbonmangels",
    "cyp2d6_substrate_carbonmangels",
    "cyp3a4_substrate_carbonmangels",
    "herg",
    "ames",
    "dili",
]

benchmark = {
    "bioavailability_ma": [0.748, 0.033],
    "hia_hou": [0.989, 0.001],
    "pgp_broccatelli": [0.938, 0.002],
    "bbb_martins": [0.916, 0.001],
    "cyp2c9_veith": [0.859, 0.001],
    "cyp2d6_veith": [0.790, 0.001],
    "cyp3a4_veith": [0.916, 0.000],
    "cyp2c9_substrate_carbonmangels": [0.441, 0.033],
    "cyp2d6_substrate_carbonmangels": [0.736, 0.024],
    "cyp3a4_substrate_carbonmangels": [0.662, 0.031],
    "herg": [0.880, 0.002],
    "ames": [0.871, 0.002],
    "dili": [0.925, 0.005],
}
