{
  "timestamp": "20260304_003028",
  "dataset": "BindingDB_Kd",
  "pipeline": "AlphaFold v6 + RDKit 3D + Chi/HIN + Sequence + HTOE features",
  "feature_stack": {
    "v9": "407 Chi-12 + 80 Sequence = 487 features",
    "v12": "v9 + 7 HTOE = 494 features"
  },
  "results": {
    "v9": {
      "train": {
        "n": 30953,
        "pcc": 0.8697328124908346,
        "spearman": 0.8211504172093788,
        "mae": 0.444733024005075,
        "rmse": 0.6641343203497334,
        "r2": 0.7533603811787147,
        "ci": 0.9234844399915709,
        "asym_mae": 0.5027127503960047,
        "strong_mae": 0.8453071376568176,
        "weak_mae": 0.4334452769265694,
        "moderate_mae": 0.4001079823441219,
        "n_strong": 2950,
        "n_weak": 2038,
        "n_moderate": 25965
      },
      "valid": {
        "n": 4382,
        "pcc": 0.7058126233294345,
        "spearman": 0.6811188828853577,
        "mae": 0.6390893551758171,
        "rmse": 0.9497664634163898,
        "r2": 0.49469850476409205,
        "ci": 0.8377560145232016,
        "asym_mae": 0.757646289983436,
        "strong_mae": 1.4385919885447722,
        "weak_mae": 0.8104556184331463,
        "moderate_mae": 0.5313914990363345,
        "n_strong": 431,
        "n_weak": 290,
        "n_moderate": 3661
      },
      "test": {
        "n": 8812,
        "pcc": 0.7170551474141941,
        "spearman": 0.6814193992998571,
        "mae": 0.6374039486790203,
        "rmse": 0.9357947723221636,
        "r2": 0.5112360789630404,
        "ci": 0.8357196380240554,
        "asym_mae": 0.7549622042677169,
        "strong_mae": 1.3994889880702772,
        "weak_mae": 0.9143042538382626,
        "moderate_mae": 0.5267427710718964,
        "n_strong": 850,
        "n_weak": 602,
        "n_moderate": 7360
      },
      "ensemble_weights": "100% XGB + 0% ET"
    },
    "v12": {
      "train": {
        "n": 30953,
        "pcc": 0.8776907137569883,
        "spearman": 0.8308243000831921,
        "mae": 0.43167963749319205,
        "rmse": 0.646349748570826,
        "r2": 0.7663928336972619,
        "ci": 0.9295611644412699,
        "asym_mae": 0.48764829827515505,
        "strong_mae": 0.8231382103657908,
        "weak_mae": 0.42384121198901076,
        "moderate_mae": 0.38781951506697815,
        "n_strong": 2950,
        "n_weak": 2038,
        "n_moderate": 25965
      },
      "valid": {
        "n": 4382,
        "pcc": 0.7068011113740922,
        "spearman": 0.6791812085428686,
        "mae": 0.6379709116721806,
        "rmse": 0.9485990371994681,
        "r2": 0.49593994608697334,
        "ci": 0.83708095805275,
        "asym_mae": 0.7554720095241271,
        "strong_mae": 1.4204414342705787,
        "weak_mae": 0.814578161107636,
        "moderate_mae": 0.5318630456311557,
        "n_strong": 431,
        "n_weak": 290,
        "n_moderate": 3661
      },
      "test": {
        "n": 8812,
        "pcc": 0.7146108678847085,
        "spearman": 0.6842631217474456,
        "mae": 0.6373288698806238,
        "rmse": 0.9388324679702029,
        "r2": 0.5080577628238461,
        "ci": 0.8377242862883344,
        "asym_mae": 0.7546412880040186,
        "strong_mae": 1.4051062070487004,
        "weak_mae": 0.8928095272968155,
        "moderate_mae": 0.5277622812451058,
        "n_strong": 850,
        "n_weak": 602,
        "n_moderate": 7360
      },
      "ensemble_weights": "95% XGB + 5% ET"
    }
  },
  "comparison": {
    "DeepDTA": {
      "pcc": 0.63,
      "source": "TDC Leaderboard"
    },
    "GraphDTA_GIN": {
      "pcc": 0.655,
      "source": "TDC Leaderboard"
    },
    "MolTrans": {
      "pcc": 0.641,
      "source": "TDC Leaderboard"
    },
    "AttentionDTA": {
      "pcc": 0.665,
      "source": "TDC Leaderboard"
    },
    "CIGER": {
      "pcc": 0.305,
      "source": "DTI_DG"
    }
  },
  "casf2016": {
    "v9": {
      "pcc": 0.8897,
      "spearman": 0.8766,
      "mae": 0.78,
      "rmse": 1.03
    },
    "v12": {
      "pcc": 0.8679,
      "spearman": 0.8634,
      "mae": 0.887,
      "rmse": 1.152
    }
  }
}