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results/tdc_train_BindingDB_Kd_cold_split.json

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+{
+  "timestamp": "20260303_131915",
+  "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": {
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+        "pcc": 0.8939534080443964,
+        "spearman": 0.8405790797324618,
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+        "rmse": 0.624500938047843,
+        "r2": 0.7819193248180889,
+        "ci": 0.937270388831027
+      },
+      "valid": {
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+        "pcc": 0.722773001943521,
+        "spearman": 0.6886540429247197,
+        "mae": 0.633024321776594,
+        "rmse": 0.9244050023358351,
+        "r2": 0.5213241728441844,
+        "ci": 0.8418102126492204
+      },
+      "test": {
+        "n": 8812,
+        "pcc": 0.7300304015664711,
+        "spearman": 0.6913669612260964,
+        "mae": 0.6259545666063591,
+        "rmse": 0.9159031654028704,
+        "r2": 0.5317939398123013,
+        "ci": 0.8418701984695397
+      },
+      "ensemble_weights": "100% XGB + 0% ET"
+    },
+    "v12": {
+      "train": {
+        "n": 30953,
+        "pcc": 0.8956135749664653,
+        "spearman": 0.8429667122862118,
+        "mae": 0.42433189589098075,
+        "rmse": 0.6205503784221224,
+        "r2": 0.7846697311919091,
+        "ci": 0.9387562419198348
+      },
+      "valid": {
+        "n": 4382,
+        "pcc": 0.7176575548778008,
+        "spearman": 0.6850780907612793,
+        "mae": 0.6345586394158441,
+        "rmse": 0.9311237132254696,
+        "r2": 0.5143407143582972,
+        "ci": 0.840172099198889
+      },
+      "test": {
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+        "pcc": 0.72878336987127,
+        "spearman": 0.6910761296167258,
+        "mae": 0.6280901685968221,
+        "rmse": 0.9180161603843461,
+        "r2": 0.5296311386045862,
+        "ci": 0.8419588955076696
+      },
+      "ensemble_weights": "100% XGB + 0% 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
+    }
+  }
+}