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+2026-01-18 20:11:55,774 - INFO - 输出目录: ./experiments/v3_medusa_euclidean
+2026-01-18 20:11:55,774 - INFO - 配置: {
+  "data_path": "/home/jovyan/gnncp/datasets_all/medusagraph_enhanced_graphs.pt",
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+}
+2026-01-18 20:11:55,775 - INFO - 设备: cuda
+2026-01-18 20:11:55,775 - INFO - 加载数据: /home/jovyan/gnncp/datasets_all/medusagraph_enhanced_graphs.pt
+2026-01-18 20:35:51,916 - INFO - 总图数: 4860
+2026-01-18 20:35:51,922 - INFO - 节点特征维度: 82
+2026-01-18 20:35:51,922 - INFO - 边特征维度: 4
+2026-01-18 20:35:51,925 - INFO - 数据划分: Train=3402, Val=486, Calib=486, Test=486
+2026-01-18 20:35:52,443 - INFO - 误差分布: median=17.097, q90=35.229, q95=45.789
+2026-01-18 20:35:52,546 - INFO - 裁剪阈值 (98%): 57.7338
+2026-01-18 20:35:52,642 - INFO - Baseline (标准 CP): radius=35.2293, width=70.4586
+2026-01-18 20:35:53,053 - INFO - 模型参数: 8,682,023
+2026-01-18 20:35:53,817 - INFO - ======================================================================
+2026-01-18 20:35:53,817 - INFO - CQR-GNN Ultra 训练 (v2)
+2026-01-18 20:35:53,817 - INFO - 轴: euclidean | 目标覆盖率: [88%, 93%]
+2026-01-18 20:35:53,817 - INFO - min_epochs: 100 | patience: 100
+2026-01-18 20:35:53,817 - INFO - ======================================================================
+2026-01-18 20:42:58,161 - INFO - [Epoch 001] Train: loss=12.2193, cov=75.41%, width=27.37 | Val: cov=90.33% (达标✓), width=34.11 (L=0.01, U=34.10) | best_w=34.11 | no_imp=0 | time=423.3s
+2026-01-18 23:33:59,463 - INFO - [Epoch 025] Train: loss=6.2118, cov=83.96%, width=22.27 | Val: cov=76.12% (欠覆盖), width=22.72 (L=0.01, U=22.71) | best_w=24.19 | no_imp=9 | time=419.6s
+2026-01-19 02:30:25,283 - INFO - [Epoch 050] Train: loss=4.9478, cov=85.16%, width=21.75 | Val: cov=78.84% (欠覆盖), width=22.39 (L=0.01, U=22.38) | best_w=24.19 | no_imp=34 | time=436.4s
+2026-01-19 15:35:58,040 - INFO - 输出目录: ./experiments/v3_medusa_euclidean
+2026-01-19 15:35:58,054 - INFO - 配置: {
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+2026-01-19 15:35:58,565 - INFO - 设备: cuda
+2026-01-19 15:35:58,565 - INFO - 加载数据: /home/jovyan/gnncp/datasets_all/medusagraph_enhanced_graphs.pt
+2026-01-19 16:04:25,055 - INFO - 总图数: 4860
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+2026-01-19 16:04:25,056 - INFO - 边特征维度: 4
+2026-01-19 16:04:25,058 - INFO - 数据划分: Train=3402, Val=486, Calib=486, Test=486
+2026-01-19 16:04:26,793 - INFO - 误差分布: median=17.097, q90=35.229, q95=45.789
+2026-01-19 16:04:26,856 - INFO - 裁剪阈值 (98%): 57.7338
+2026-01-19 16:04:26,913 - INFO - Baseline (标准 CP): radius=35.2293, width=70.4586
+2026-01-19 16:04:27,754 - INFO - 模型参数: 8,682,023
+2026-01-19 16:04:29,183 - INFO - ======================================================================
+2026-01-19 16:04:29,183 - INFO - CQR-GNN Ultra 训练 (v2)
+2026-01-19 16:04:29,183 - INFO - 轴: euclidean | 目标覆盖率: [88%, 93%]
+2026-01-19 16:04:29,183 - INFO - min_epochs: 100 | patience: 100
+2026-01-19 16:04:29,183 - INFO - ======================================================================
+2026-01-19 16:08:08,828 - INFO - [Epoch 001] Train: loss=13.2179, cov=72.69%, width=26.72 | Val: cov=85.32% (欠覆盖), width=32.34 (L=0.01, U=32.33) | best_w=inf | no_imp=1 | time=219.6s
+2026-01-19 17:22:52,752 - INFO - [Epoch 025] Train: loss=6.2277, cov=83.90%, width=22.38 | Val: cov=73.16% (欠覆盖), width=22.51 (L=0.01, U=22.50) | best_w=23.57 | no_imp=2 | time=187.5s
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+2026-01-19 21:15:12,321 - INFO - [Epoch 100] Train: loss=5.4905, cov=84.39%, width=21.08 | Val: cov=80.97% (欠覆盖), width=22.12 (L=0.01, U=22.11) | best_w=23.02 | no_imp=27 | time=195.2s
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+2026-01-19 23:49:11,067 - INFO - [Epoch 150] Train: loss=4.8327, cov=85.97%, width=20.69 | Val: cov=73.92% (欠覆盖), width=21.44 (L=0.01, U=21.43) | best_w=23.02 | no_imp=77 | time=183.6s
+2026-01-20 01:08:06,951 - INFO - [Epoch 175] Train: loss=5.9186, cov=83.94%, width=20.79 | Val: cov=74.89% (欠覆盖), width=21.50 (L=0.01, U=21.49) | best_w=22.42 | no_imp=23 | time=184.1s
+2026-01-20 02:27:53,092 - INFO - [Epoch 200] Train: loss=5.9916, cov=83.95%, width=20.58 | Val: cov=75.72% (欠覆盖), width=21.42 (L=0.01, U=21.41) | best_w=22.42 | no_imp=48 | time=189.5s
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+2026-01-20 05:05:02,843 - INFO - [Epoch 250] Train: loss=6.2032, cov=85.19%, width=20.29 | Val: cov=76.55% (欠覆盖), width=21.29 (L=0.01, U=21.28) | best_w=22.42 | no_imp=98 | time=193.7s
+2026-01-20 05:11:19,514 - INFO - 早停于 epoch 252
+2026-01-20 05:11:19,532 - INFO - 恢复最佳模型 (best_width=22.42)
+2026-01-20 05:11:19,544 - INFO - 训练完成，总耗时: 47210.3s
+2026-01-20 05:11:19,544 - INFO - ======================================================================
+2026-01-20 05:11:19,544 - INFO - 校准阶段
+2026-01-20 05:11:19,544 - INFO - ======================================================================
+2026-01-20 05:11:31,789 - INFO - 全局 η_lower: 0.0000
+2026-01-20 05:11:31,789 - INFO - 全局 η_upper: 0.1315
+2026-01-20 05:11:31,789 - INFO - 局部 η_lower: ['0.000', '0.000', '0.000', '0.000', '0.000']
+2026-01-20 05:11:31,789 - INFO - 局部 η_upper: ['-0.094', '0.232', '0.425', '-0.214', '0.336']
+2026-01-20 05:11:31,789 - INFO - ======================================================================
+2026-01-20 05:11:31,789 - INFO - 测试阶段 (非对称区间)
+2026-01-20 05:11:31,789 - INFO - ======================================================================
+2026-01-20 05:11:53,965 - INFO - 
+[全局校准]
+2026-01-20 05:11:53,966 - INFO -   Coverage: 91.06%
+2026-01-20 05:11:53,966 - INFO -   Avg Width: 21.3108 Å (Lower: 0.0100, Upper: 21.3008)
+2026-01-20 05:11:53,966 - INFO - 
+[局部校准]
+2026-01-20 05:11:53,966 - INFO -   Coverage: 91.15%
+2026-01-20 05:11:53,966 - INFO -   Avg Width: 21.3241 Å (Lower: 0.0100, Upper: 21.3141)
+2026-01-20 05:11:53,966 - INFO - 
+======================================================================
+2026-01-20 05:11:53,966 - INFO - 最终结果
+2026-01-20 05:11:53,966 - INFO - ======================================================================
+2026-01-20 05:11:53,966 - INFO - 方法                             Coverage     Avg Width       说明
+2026-01-20 05:11:53,966 - INFO - ---------------------------------------------------------------------------
+2026-01-20 05:11:53,966 - INFO - Standard CP (Baseline)         91.03%       70.4586 Å       对称 ±35.23
+2026-01-20 05:11:53,966 - INFO - CQR-GNN Ultra (局部校准)           91.15%       21.3241 Å       非对称 [-0.01, +21.31]
+2026-01-20 05:11:53,966 - INFO - 
+区间宽度改进: 69.7%
+2026-01-20 05:11:54,023 - INFO - 
+所有结果已保存到: ./experiments/v3_medusa_euclidean

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exps/v3_vina_euclidean/logs/train.log

@@ -0,0 +1,77 @@
+2026-01-18 15:02:36,841 - INFO - 输出目录: ./experiments/v3_vina_euclidean
+2026-01-18 15:02:36,842 - INFO - 配置: {
+  "data_path": "/home/jovyan/gnncp/datasets_all/autodock_vina_enhanced_graphs.pt",
+  "axis": "euclidean",
+  "train_ratio": 0.7,
+  "val_ratio": 0.1,
+  "calib_ratio": 0.1,
+  "clip_quantile": 0.98,
+  "hidden_dim": 256,
+  "num_layers": 6,
+  "num_heads": 8,
+  "dropout": 0.1,
+  "lr": 0.0003,
+  "batch_size": 8,
+  "num_epochs": 400,
+  "patience": 100,
+  "min_epochs": 100,
+  "target_coverage": 0.9,
+  "lambda_width": 0.3,
+  "seed": 42,
+  "start_time": "2026-01-18T15:02:36.841859"
+}
+2026-01-18 15:02:37,200 - INFO - 设备: cuda
+2026-01-18 15:02:37,200 - INFO - 加载数据: /home/jovyan/gnncp/datasets_all/autodock_vina_enhanced_graphs.pt
+2026-01-18 15:16:44,925 - INFO - 总图数: 4860
+2026-01-18 15:16:44,926 - INFO - 节点特征维度: 82
+2026-01-18 15:16:44,926 - INFO - 边特征维度: 4
+2026-01-18 15:16:44,928 - INFO - 数据划分: Train=3402, Val=486, Calib=486, Test=486
+2026-01-18 15:16:46,698 - INFO - 误差分布: median=12.006, q90=29.923, q95=33.432
+2026-01-18 15:16:46,707 - INFO - 裁剪阈值 (98%): 36.0029
+2026-01-18 15:16:46,716 - INFO - Baseline (标准 CP): radius=29.9225, width=59.8451
+2026-01-18 15:16:47,288 - INFO - 模型参数: 8,682,023
+2026-01-18 15:16:48,224 - INFO - ======================================================================
+2026-01-18 15:16:48,224 - INFO - CQR-GNN Ultra 训练 (v2)
+2026-01-18 15:16:48,224 - INFO - 轴: euclidean | 目标覆盖率: [88%, 93%]
+2026-01-18 15:16:48,224 - INFO - min_epochs: 100 | patience: 100
+2026-01-18 15:16:48,224 - INFO - ======================================================================
+2026-01-18 15:20:17,261 - INFO - [Epoch 001] Train: loss=11.5138, cov=78.29%, width=24.08 | Val: cov=74.13% (欠覆盖), width=19.52 (L=0.01, U=19.51) | best_w=inf | no_imp=1 | time=209.0s
+2026-01-18 16:33:22,450 - INFO - [Epoch 025] Train: loss=4.5400, cov=83.84%, width=16.76 | Val: cov=89.27% (达标✓), width=16.80 (L=0.01, U=16.79) | best_w=16.80 | no_imp=0 | time=181.1s
+2026-01-18 17:48:57,228 - INFO - [Epoch 050] Train: loss=3.5654, cov=85.22%, width=16.11 | Val: cov=77.40% (欠覆盖), width=15.30 (L=0.01, U=15.29) | best_w=16.80 | no_imp=25 | time=179.7s
+2026-01-18 19:04:28,005 - INFO - [Epoch 075] Train: loss=4.4632, cov=83.25%, width=15.78 | Val: cov=77.02% (欠覆盖), width=14.95 (L=0.01, U=14.94) | best_w=15.81 | no_imp=16 | time=179.3s
+2026-01-18 20:20:32,783 - INFO - [Epoch 100] Train: loss=4.0530, cov=84.31%, width=15.37 | Val: cov=82.59% (欠覆盖), width=14.74 (L=0.01, U=14.73) | best_w=15.81 | no_imp=41 | time=183.5s
+2026-01-18 22:59:50,661 - INFO - [Epoch 125] Train: loss=3.9127, cov=85.64%, width=15.15 | Val: cov=78.09% (欠覆盖), width=14.48 (L=0.01, U=14.47) | best_w=15.81 | no_imp=66 | time=428.3s
+2026-01-19 01:56:10,884 - INFO - [Epoch 150] Train: loss=3.8179, cov=86.49%, width=15.09 | Val: cov=73.44% (欠覆盖), width=14.36 (L=0.01, U=14.35) | best_w=15.81 | no_imp=91 | time=434.6s
+2026-01-19 03:01:28,533 - INFO - 早停于 epoch 159
+2026-01-19 03:01:28,552 - INFO - 恢复最佳模型 (best_width=15.81)
+2026-01-19 03:01:28,558 - INFO - 训练完成，总耗时: 42280.3s
+2026-01-19 03:01:28,558 - INFO - ======================================================================
+2026-01-19 03:01:28,558 - INFO - 校准阶段
+2026-01-19 03:01:28,558 - INFO - ======================================================================
+2026-01-19 03:02:12,446 - INFO - 全局 η_lower: 0.0000
+2026-01-19 03:02:12,446 - INFO - 全局 η_upper: 0.3207
+2026-01-19 03:02:12,446 - INFO - 局部 η_lower: ['0.000', '0.000', '0.000', '-0.000', '-0.000']
+2026-01-19 03:02:12,446 - INFO - 局部 η_upper: ['0.160', '0.549', '0.812', '0.131', '-0.125']
+2026-01-19 03:02:12,446 - INFO - ======================================================================
+2026-01-19 03:02:12,446 - INFO - 测试阶段 (非对称区间)
+2026-01-19 03:02:12,446 - INFO - ======================================================================
+2026-01-19 03:03:43,384 - INFO - 
+[全局校准]
+2026-01-19 03:03:43,385 - INFO -   Coverage: 89.46%
+2026-01-19 03:03:43,385 - INFO -   Avg Width: 16.3535 Å (Lower: 0.0100, Upper: 16.3434)
+2026-01-19 03:03:43,385 - INFO - 
+[局部校准]
+2026-01-19 03:03:43,385 - INFO -   Coverage: 89.60%
+2026-01-19 03:03:43,385 - INFO -   Avg Width: 16.3389 Å (Lower: 0.0100, Upper: 16.3289)
+2026-01-19 03:03:43,385 - INFO - 
+======================================================================
+2026-01-19 03:03:43,386 - INFO - 最终结果
+2026-01-19 03:03:43,386 - INFO - ======================================================================
+2026-01-19 03:03:43,386 - INFO - 方法                             Coverage     Avg Width       说明
+2026-01-19 03:03:43,386 - INFO - ---------------------------------------------------------------------------
+2026-01-19 03:03:43,386 - INFO - Standard CP (Baseline)         90.15%       59.8451 Å       对称 ±29.92
+2026-01-19 03:03:43,386 - INFO - CQR-GNN Ultra (局部校准)           89.60%       16.3389 Å       非对称 [-0.01, +16.33]
+2026-01-19 03:03:43,386 - INFO - 
+区间宽度改进: 72.7%
+2026-01-19 03:03:43,450 - INFO - 
+所有结果已保存到: ./experiments/v3_vina_euclidean

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