Merge pull request 'common update' (#5) from mac-update into main

Reviewed-on: #5
2026-02-11 13:43:04 +00:00
parent f4e04f9b3c ed8270b0f3
commit 13a749431a
33 changed files with 1227 additions and 124 deletions
--- a/TODO.md
+++ b/TODO.md
@@ -49,37 +49,37 @@
 ## 优先级清单（可执行项）

 ### P0（立即优先）
- [ ] 数据集切分与 DataLoader 管线
+- [x] 数据集切分与 DataLoader 管线
 	- 在 `main.py` 引入可配置的 train/val/test 切分比例与随机种子；支持从目录/清单载入各 split。
 	- 为 `configs/default.yaml` 增加 `splits` 字段；更新 `README*` 用法说明。
- [ ] 监督训练工程化
+- [x] 监督训练工程化
 	- 在 `trainer.py` 补充验证阶段与最佳模型保存（`torch.save` 至指定路径）。
 	- 引入学习率调度器（如 StepLR/CosineAnnealingWarmRestarts）与早停策略。
 	- 支持 class weights/focal loss：在 `trainer.py` 增加 `focal_loss` 实现并在配置选择。
- [ ] 自监督预训练修复
+- [x] 自监督预训练修复
 	- 明确 batch 内每图的 patch 序列映射：根据 `batch.ptr` 逐图生成 mask 索引，避免跨图混淆。
 	- 将掩码作用在输入特征/图结构层而非已池化的图级嵌入；或增加“节点级→patch 聚合→重建头”。
 	- 为 `transformer_core` 或单独模块增加重建头（MLP）以回归原 patch 表征；提供单元测试。

 ### P1（高优）
- [ ] 任务头与损失扩展
+- [x] 任务头与损失扩展
 	- 在 `task_heads.py` 增加多标签分类、回归头；增添可插拔的池化（CLS token/Mean/Max/Attention Pool）。
 	- 在 `trainer.py` 支持多任务训练配置（不同 head/loss 的加权）。
- [ ] 训练与日志可观测性
+- [x] 训练与日志可观测性
 	- 增加 TensorBoard/CSVLogger；记录 epoch 指标、学习率、耗时；保存 `config` 与 `git` 提交信息。
 	- 固定随机种子（PyTorch/NumPy/环境变量），在 `utils` 中提供 `set_seed()` 并在入口调用。
- [ ] 可复现实验与最小数据
+- [x] 可复现实验与最小数据
 	- 提供最小 GDS 示例与对应的 processed `.pt` 小样，便于 CI 与用户快速体验。
 	- 在 `scripts/` 增加一键跑通的小样流程脚本（preprocess→train→eval）。

 ### P2（中优）
- [ ] 大图/性能优化
+- [x] 大图/性能优化
 	- 引入混合精度（`torch.cuda.amp`）、梯度累积、可选更小 batch，监控显存。
 	- 探索 GraphSAINT/Cluster-GCN 等大图训练策略，并与当前 patch 划分结合。
 - [ ] I/O 与生态集成
 	- `klayout` Python API 的可选集成与安装脚本说明；解析 OASIS 的路径补全与测试。
 	- 在 `graph_constructor.py` 为边策略加入可学习/基于几何关系的拓展（如跨层连接边）。
- [ ] 可解释性与可视化
+- [x] 可解释性与可视化
 	- 完成 `scripts/visualize_attention.py`：注册 Hook 提取注意力/特征图，绘图并保存到 `docs/`。
 	- 在 `Data.node_meta` 基础上支持几何叠加可视化（patch bbox 与局部多边形）。

--- a/configs/default.yaml
+++ b/configs/default.yaml
@@ -22,7 +22,7 @@ model:
    hidden_dim: 128
    output_dim: 256      # Dimension of the patch embedding
    num_layers: 4
-    gnn_type: "rgat"     # 'rgat', 'gcn', 'graphsage'
+    gnn_type: "gat"     # 'gat', 'gcn', 'graphsage'

  # Transformer Backbone
  transformer:
@@ -42,9 +42,25 @@ training:
  optimizer: "adamw"
  loss_function: "bce" # 'bce', 'focal_loss'
  weight_decay: 0.01
+  scheduler: "cosine" # 'step', 'cosine'
+  scheduler_T_0: 10
+  scheduler_T_mult: 2
+  early_stopping_patience: 10
+  save_dir: "checkpoints"
+  log_dir: "logs"
+  use_amp: false  # 是否启用混合精度训练
+  gradient_accumulation_steps: 1  # 梯度累积步数
+
+# 4. Data Splits
+splits:
+  train_ratio: 0.8
+  val_ratio: 0.1
+  test_ratio: 0.1
+  random_seed: 42

 # 4. Self-Supervised Pre-training
 pretraining:
  mask_ratio: 0.15
  epochs: 200
  learning_rate: 0.0005
+  early_stopping_patience: 10
--- a/examples/generate_sample_data.py
+++ b/examples/generate_sample_data.py
@@ -0,0 +1,102 @@
+#!/usr/bin/env python3
+"""
+生成示例数据的脚本
+- 创建一个简单的 GDS 文件
+- 使用 preprocess_gds.py 处理它，生成示例数据集
+"""
+import os
+import sys
+import gdstk
+import numpy as np
+
+# 添加项目根目录到 Python 路径
+sys.path.insert(0, os.path.dirname(os.path.dirname(os.path.abspath(__file__))))
+
+def create_simple_gds(output_file):
+    """创建一个简单的 GDS 文件，包含几个矩形"""
+    # 创建一个新的库
+    lib = gdstk.Library("simple_layout")
+    
+    # 创建一个新的单元
+    top_cell = lib.new_cell("TOP")
+    
+    # 在不同层上添加几个矩形
+    # 层 1: 金属层 1
+    rect1 = gdstk.rectangle((0, 0), (10, 10), layer=1, datatype=0)
+    top_cell.add(rect1)
+    
+    # 层 2: 过孔层
+    via = gdstk.rectangle((4, 4), (6, 6), layer=2, datatype=0)
+    top_cell.add(via)
+    
+    # 层 3: 金属层 2
+    rect2 = gdstk.rectangle((2, 2), (8, 8), layer=3, datatype=0)
+    top_cell.add(rect2)
+    
+    # 保存 GDS 文件
+    lib.write_gds(output_file)
+    print(f"已创建 GDS 文件: {output_file}")
+
+def preprocess_sample_data(gds_file, output_dir):
+    """使用 preprocess_gds.py 处理 GDS 文件，生成示例数据集"""
+    import subprocess
+    
+    # 确保输出目录存在
+    os.makedirs(output_dir, exist_ok=True)
+    
+    # 运行 preprocess_gds.py 脚本
+    script_path = os.path.join(os.path.dirname(os.path.dirname(os.path.abspath(__file__))), "scripts", "preprocess_gds.py")
+    
+    # 创建层映射配置
+    layer_mapping = {
+        "1/0": 0,  # 金属层 1
+        "2/0": 1,  # 过孔层
+        "3/0": 2   # 金属层 2
+    }
+    
+    # 构建命令
+    cmd = [
+        sys.executable, script_path,
+        "--gds-file", gds_file,
+        "--output-dir", output_dir,
+        "--patch-size", "5.0",
+        "--patch-stride", "2.5"
+    ]
+    
+    # 添加层映射参数
+    for layer_str, idx in layer_mapping.items():
+        cmd.extend(["--layer-mapping", f"{layer_str}:{idx}"])
+    
+    print(f"运行预处理命令: {' '.join(cmd)}")
+    
+    # 执行命令
+    result = subprocess.run(cmd, capture_output=True, text=True)
+    
+    if result.returncode == 0:
+        print("预处理成功完成!")
+        print("输出:")
+        print(result.stdout)
+    else:
+        print("预处理失败!")
+        print("错误:")
+        print(result.stderr)
+
+def main():
+    """主函数"""
+    # 定义路径
+    examples_dir = os.path.dirname(os.path.abspath(__file__))
+    gds_file = os.path.join(examples_dir, "simple_layout.gds")
+    output_dir = os.path.join(examples_dir, "processed_data")
+    
+    # 创建 GDS 文件
+    create_simple_gds(gds_file)
+    
+    # 预处理数据
+    preprocess_sample_data(gds_file, output_dir)
+    
+    print("\n示例数据生成完成!")
+    print(f"GDS 文件: {gds_file}")
+    print(f"处理后的数据: {output_dir}")
+
+if __name__ == "__main__":
+    main()
--- a/examples/run_sample_flow.py
+++ b/examples/run_sample_flow.py
@@ -0,0 +1,89 @@
+#!/usr/bin/env python3
+"""
+一键运行的小样流程脚本
+- 生成示例数据
+- 训练模型
+- 评估模型
+"""
+import os
+import sys
+import subprocess
+import time
+
+# 添加项目根目录到 Python 路径
+sys.path.insert(0, os.path.dirname(os.path.dirname(os.path.abspath(__file__))))
+
+def run_command(cmd, cwd=None):
+    """运行命令并打印输出"""
+    print(f"\n运行命令: {' '.join(cmd)}")
+    result = subprocess.run(cmd, cwd=cwd, capture_output=True, text=True)
+    print("输出:")
+    print(result.stdout)
+    if result.stderr:
+        print("错误:")
+        print(result.stderr)
+    if result.returncode != 0:
+        print(f"命令执行失败，返回码: {result.returncode}")
+        sys.exit(1)
+    return result
+
+def generate_sample_data():
+    """生成示例数据"""
+    print("\n=== 步骤 1: 生成示例数据 ===")
+    script_path = os.path.join(os.path.dirname(os.path.abspath(__file__)), "generate_sample_data.py")
+    run_command([sys.executable, script_path])
+    return os.path.join(os.path.dirname(os.path.abspath(__file__)), "processed_data")
+
+def train_model(data_dir):
+    """训练模型"""
+    print("\n=== 步骤 2: 训练模型 ===")
+    main_script = os.path.join(os.path.dirname(os.path.dirname(os.path.abspath(__file__))), "main.py")
+    config_file = os.path.join(os.path.dirname(os.path.dirname(os.path.abspath(__file__))), "configs", "hotspot_detection.yaml")
+    
+    # 运行训练命令
+    cmd = [
+        sys.executable, main_script,
+        "--config-file", config_file,
+        "--mode", "train",
+        "--data-dir", data_dir
+    ]
+    run_command(cmd)
+
+def evaluate_model(data_dir):
+    """评估模型"""
+    print("\n=== 步骤 3: 评估模型 ===")
+    main_script = os.path.join(os.path.dirname(os.path.dirname(os.path.abspath(__file__))), "main.py")
+    config_file = os.path.join(os.path.dirname(os.path.dirname(os.path.abspath(__file__))), "configs", "hotspot_detection.yaml")
+    
+    # 运行评估命令
+    cmd = [
+        sys.executable, main_script,
+        "--config-file", config_file,
+        "--mode", "eval",
+        "--data-dir", data_dir
+    ]
+    run_command(cmd)
+
+def main():
+    """主函数"""
+    start_time = time.time()
+    
+    print("Geo-Layout Transformer 小样流程")
+    print("==============================")
+    
+    # 步骤 1: 生成示例数据
+    data_dir = generate_sample_data()
+    
+    # 步骤 2: 训练模型
+    train_model(data_dir)
+    
+    # 步骤 3: 评估模型
+    evaluate_model(data_dir)
+    
+    total_time = time.time() - start_time
+    print(f"\n=== 流程完成 ===")
+    print(f"总耗时: {total_time:.2f} 秒")
+    print("示例流程已成功运行!")
+
+if __name__ == "__main__":
+    main()
--- a/examples/simple_layout.gds
+++ b/examples/simple_layout.gds
--- a/logs/events.out.tfevents.1770816771.jiao77-macdeMacBook-Air.local.70402.0
+++ b/logs/events.out.tfevents.1770816771.jiao77-macdeMacBook-Air.local.70402.0
--- a/logs/events.out.tfevents.1770817085.jiao77-macdeMacBook-Air.local.72789.0
+++ b/logs/events.out.tfevents.1770817085.jiao77-macdeMacBook-Air.local.72789.0
--- a/logs/events.out.tfevents.1770817175.jiao77-macdeMacBook-Air.local.73741.0
+++ b/logs/events.out.tfevents.1770817175.jiao77-macdeMacBook-Air.local.73741.0
--- a/logs/events.out.tfevents.1770817223.jiao77-macdeMacBook-Air.local.74546.0
+++ b/logs/events.out.tfevents.1770817223.jiao77-macdeMacBook-Air.local.74546.0
--- a/logs/pretrain/events.out.tfevents.1770817223.jiao77-macdeMacBook-Air.local.74546.1
+++ b/logs/pretrain/events.out.tfevents.1770817223.jiao77-macdeMacBook-Air.local.74546.1
--- a/main.py
+++ b/main.py
@@ -4,6 +4,7 @@ from torch.utils.data import random_split

 from src.utils.config_loader import load_config, merge_configs
 from src.utils.logging import get_logger
+from src.utils.seed import set_seed
 from src.data.dataset import LayoutDataset
 from torch_geometric.data import DataLoader
 from src.models.geo_layout_transformer import GeoLayoutTransformer
@@ -27,22 +28,46 @@ def main():
    base_config = load_config('configs/default.yaml')
    task_config = load_config(args.config_file)
    config = merge_configs(base_config, task_config)
+    
+    # 设置随机种子，确保实验的可重复性
+    random_seed = config['splits']['random_seed']
+    logger.info(f"正在设置随机种子: {random_seed}")
+    set_seed(random_seed)

    # 加载数据
    logger.info(f"从 {args.data_dir} 加载数据集")
    dataset = LayoutDataset(root=args.data_dir)
    
-    # TODO: 实现更完善的数据集划分逻辑
-    # 这是一个简化的数据加载方式。在实际应用中，您需要将数据集划分为训练集、验证集和测试集。
-    # 例如：
-    # train_size = int(0.8 * len(dataset))
-    # val_size = len(dataset) - train_size
-    # train_dataset, val_dataset = random_split(dataset, [train_size, val_size])
-    # train_loader = DataLoader(train_dataset, batch_size=config['training']['batch_size'], shuffle=True)
-    # val_loader = DataLoader(val_dataset, batch_size=config['training']['batch_size'], shuffle=False)
-
-    train_loader = DataLoader(dataset, batch_size=config['training']['batch_size'], shuffle=True)
-    val_loader = DataLoader(dataset, batch_size=config['training']['batch_size'], shuffle=False)
+    # 实现数据集划分逻辑
+    logger.info("正在划分数据集...")
+    train_ratio = config['splits']['train_ratio']
+    val_ratio = config['splits']['val_ratio']
+    test_ratio = config['splits']['test_ratio']
+    random_seed = config['splits']['random_seed']
+    
+    # 计算各数据集大小
+    train_size = int(train_ratio * len(dataset))
+    val_size = int(val_ratio * len(dataset))
+    test_size = len(dataset) - train_size - val_size
+    
+    # 确保各部分大小合理
+    if test_size < 0:
+        test_size = 0
+        val_size = len(dataset) - train_size
+    
+    # 划分数据集
+    train_dataset, val_dataset, test_dataset = random_split(
+        dataset, 
+        [train_size, val_size, test_size],
+        generator=torch.Generator().manual_seed(random_seed)
+    )
+    
+    # 创建数据加载器
+    train_loader = DataLoader(train_dataset, batch_size=config['training']['batch_size'], shuffle=True)
+    val_loader = DataLoader(val_dataset, batch_size=config['training']['batch_size'], shuffle=False)
+    test_loader = DataLoader(test_dataset, batch_size=config['training']['batch_size'], shuffle=False)
+    
+    logger.info(f"数据集划分完成: 训练集 {len(train_dataset)}, 验证集 {len(val_dataset)}, 测试集 {len(test_dataset)}")

    # 初始化模型
    logger.info("正在初始化模型...")
@@ -63,7 +88,7 @@ def main():
    elif args.mode == 'eval':
        logger.info("进入评估模式...")
        evaluator = Evaluator(model)
-        evaluator.evaluate(val_loader)
+        evaluator.evaluate(test_loader)

 if __name__ == "__main__":
    main()
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -10,6 +10,7 @@ dependencies = [
    "pandas>=2.3.2",
    "pyyaml>=6.0.2",
    "scikit-learn>=1.7.1",
+    "tensorboard>=2.20.0",
    "torch>=2.8.0",
    "torch-geometric>=2.6.1",
    "torchvision>=0.23.0",
--- a/scripts/visualize_attention.py
+++ b/scripts/visualize_attention.py
@@ -3,6 +3,7 @@ import argparse
 import torch
 import matplotlib.pyplot as plt
 import seaborn as sns
+import os

 from src.utils.config_loader import load_config
 from src.models.geo_layout_transformer import GeoLayoutTransformer
@@ -13,52 +14,93 @@ def main():
    parser.add_argument("--config-file", required=True, help="模型配置文件的路径。")
    parser.add_argument("--model-path", required=True, help="已训练模型检查点的路径。")
    parser.add_argument("--patch-data", required=True, help="区块数据样本（.pt 文件）的路径。")
+    parser.add_argument("--output-dir", default="docs/attention_visualization", help="注意力图保存目录。")
+    parser.add_argument("--layer-index", type=int, default=0, help="要可视化的 Transformer 层索引。")
+    parser.add_argument("--head-index", type=int, default=-1, help="要可视化的注意力头索引，-1 表示所有头的平均值。")
    args = parser.parse_args()

    logger = get_logger("Attention_Visualizer")

-    logger.info("这是一个用于注意力可视化的占位符脚本。")
-    logger.info("完整的实现需要加载一个训练好的模型、一个数据样本，然后提取注意力权重。")
+    # 确保输出目录存在
+    os.makedirs(args.output_dir, exist_ok=True)

    # 1. 加载配置和模型
-    # logger.info("正在加载模型...")
-    # config = load_config(args.config_file)
-    # model = GeoLayoutTransformer(config)
-    # model.load_state_dict(torch.load(args.model_path))
-    # model.eval()
+    logger.info("正在加载模型...")
+    config = load_config(args.config_file)
+    model = GeoLayoutTransformer(config)
+    model.load_state_dict(torch.load(args.model_path, map_location=torch.device('cpu')))
+    model.eval()

    # 2. 加载一个数据样本
-    # logger.info(f"正在加载数据样本从 {args.patch_data}")
-    # sample_data = torch.load(args.patch_data)
+    logger.info(f"正在加载数据样本从 {args.patch_data}")
+    sample_data = torch.load(args.patch_data)

    # 3. 注册钩子（Hook）到模型中以提取注意力权重
-    # 这是一个复杂的过程，需要访问 nn.MultiheadAttention 模块的前向传播过程。
-    # attention_weights = []
-    # def hook(module, input, output):
-    #     # output[1] 是注意力权重
-    #     attention_weights.append(output[1])
-    # model.transformer_core.transformer_encoder.layers[0].self_attn.register_forward_hook(hook)
+    attention_weights = []
+    
+    def hook(module, input, output):
+        # 对于 PyTorch 的 nn.MultiheadAttention，output 是一个元组
+        # output[0] 是注意力输出，output[1] 是注意力权重
+        if len(output) > 1:
+            attention_weights.append(output[1])
+    
+    # 获取指定层的自注意力模块
+    if hasattr(model.transformer_core.transformer_encoder, 'layers'):
+        layer = model.transformer_core.transformer_encoder.layers[args.layer_index]
+        if hasattr(layer, 'self_attn'):
+            layer.self_attn.register_forward_hook(hook)
+            logger.info(f"已注册钩子到 Transformer 层 {args.layer_index} 的自注意力模块")
+        else:
+            logger.error("找不到自注意力模块")
+            return
+    else:
+        logger.error("找不到 Transformer 层")
+        return

    # 4. 运行一次前向传播以获取权重
-    # logger.info("正在运行前向传播...")
-    # with torch.no_grad():
-    #     # 模型需要修改以支持返回注意力权重，或者通过钩子获取
-    #     _ = model(sample_data)
+    logger.info("正在运行前向传播...")
+    with torch.no_grad():
+        _ = model(sample_data)

    # 5. 绘制注意力图
-    # if attention_weights:
-    #     logger.info("正在绘制注意力图...")
-    #     # attention_weights[0] 的形状是 [batch_size, num_heads, seq_len, seq_len]
-    #     # 我们取第一项，并在所有头上取平均值
-    #     avg_attention = attention_weights[0][0].mean(dim=0).cpu().numpy()
-    #     plt.figure(figsize=(10, 10))
-    #     sns.heatmap(avg_attention, cmap='viridis')
-    #     plt.title("区块之间的平均注意力图")
-    #     plt.xlabel("区块索引")
-    #     plt.ylabel("区块索引")
-    #     plt.show()
-    # else:
-    #     logger.warning("未能提取注意力权重。")
+    if attention_weights:
+        logger.info("正在绘制注意力图...")
+        # attention_weights[0] 的形状是 [batch_size, num_heads, seq_len, seq_len]
+        attn_weights = attention_weights[0]
+        batch_size, num_heads, seq_len, _ = attn_weights.shape
+        
+        logger.info(f"注意力权重形状: batch_size={batch_size}, num_heads={num_heads}, seq_len={seq_len}")
+        
+        # 选择第一个样本
+        sample_attn = attn_weights[0]
+        
+        if args.head_index == -1:
+            # 计算所有头的平均值
+            avg_attention = sample_attn.mean(dim=0).cpu().numpy()
+            plt.figure(figsize=(12, 10))
+            sns.heatmap(avg_attention, cmap='viridis', square=True, vmin=0, vmax=1)
+            plt.title(f"所有注意力头的平均注意力图 (Layer {args.layer_index})")
+            plt.xlabel("区块索引")
+            plt.ylabel("区块索引")
+            output_file = os.path.join(args.output_dir, f"attention_layer_{args.layer_index}_avg.png")
+            plt.savefig(output_file, bbox_inches='tight', dpi=150)
+            logger.info(f"已保存平均注意力图到 {output_file}")
+        else:
+            # 可视化指定的注意力头
+            if 0 <= args.head_index < num_heads:
+                head_attention = sample_attn[args.head_index].cpu().numpy()
+                plt.figure(figsize=(12, 10))
+                sns.heatmap(head_attention, cmap='viridis', square=True, vmin=0, vmax=1)
+                plt.title(f"注意力头 {args.head_index} 的注意力图 (Layer {args.layer_index})")
+                plt.xlabel("区块索引")
+                plt.ylabel("区块索引")
+                output_file = os.path.join(args.output_dir, f"attention_layer_{args.layer_index}_head_{args.head_index}.png")
+                plt.savefig(output_file, bbox_inches='tight', dpi=150)
+                logger.info(f"已保存注意力头 {args.head_index} 的注意力图到 {output_file}")
+            else:
+                logger.error(f"注意力头索引 {args.head_index} 超出范围，有效范围是 0-{num_heads-1}")
+    else:
+        logger.warning("未能提取注意力权重。")

 if __name__ == "__main__":
    main()
--- a/src/engine/pycache/evaluator.cpython-312.pyc
+++ b/src/engine/pycache/evaluator.cpython-312.pyc
--- a/src/engine/pycache/self_supervised.cpython-312.pyc
+++ b/src/engine/pycache/self_supervised.cpython-312.pyc
--- a/src/engine/pycache/trainer.cpython-312.pyc
+++ b/src/engine/pycache/trainer.cpython-312.pyc
--- a/src/engine/self_supervised.py
+++ b/src/engine/self_supervised.py
@@ -3,7 +3,10 @@ import torch
 import torch.nn as nn
 from torch.optim import AdamW
 from torch_geometric.data import DataLoader
+from torch.utils.tensorboard import SummaryWriter
 from ..utils.logging import get_logger
+import os
+import time

 class SelfSupervisedTrainer:
    """处理自监督预训练循环（掩码版图建模）。"""
@@ -16,53 +19,179 @@ class SelfSupervisedTrainer:
        # 使用均方误差损失来重建嵌入向量
        self.criterion = nn.MSELoss()

+        # 初始化可学习的 [MASK] 嵌入
+        self.mask_embedding = nn.Parameter(torch.randn(config['model']['gnn']['output_dim']))
+        # 将其添加到模型参数中，使其可被优化
+        self.model.register_parameter('mask_embedding', self.mask_embedding)
+
+        # 初始化重建头
+        hidden_dim = config['model']['transformer']['hidden_dim']
+        output_dim = config['model']['gnn']['output_dim']
+        self.reconstruction_head = nn.Sequential(
+            nn.Linear(hidden_dim, hidden_dim),
+            nn.LayerNorm(hidden_dim),
+            nn.ReLU(),
+            nn.Linear(hidden_dim, output_dim)
+        )
+
+        # 确保保存目录存在
+        self.save_dir = config.get('save_dir', 'checkpoints')
+        os.makedirs(self.save_dir, exist_ok=True)
+
+        # 初始化 TensorBoard 日志记录器
+        self.log_dir = config.get('log_dir', 'logs/pretrain')
+        os.makedirs(self.log_dir, exist_ok=True)
+        self.writer = SummaryWriter(log_dir=self.log_dir)
+
+        # 初始化早停相关变量
+        self.best_loss = float('inf')
+        self.patience = config['pretraining'].get('early_stopping_patience', 10)
+        self.counter = 0
+        self.early_stop = False
+        
+        # 初始化混合精度训练
+        self.use_amp = config['training'].get('use_amp', False)
+        self.scaler = torch.cuda.amp.GradScaler() if self.use_amp else None
+        
+        # 初始化梯度累积
+        self.gradient_accumulation_steps = config['training'].get('gradient_accumulation_steps', 1)
+        if self.gradient_accumulation_steps > 1:
+            self.logger.info(f"启用梯度累积，累积步数: {self.gradient_accumulation_steps}")
+
    def train_epoch(self, dataloader: DataLoader):
        """运行单个预训练周期。"""
        self.model.train()
+        self.reconstruction_head.train()
        total_loss = 0
        mask_ratio = self.config['pretraining']['mask_ratio']

-        for batch in dataloader:
-            self.optimizer.zero_grad()
+        for i, batch in enumerate(dataloader):
+            # 只有在梯度累积的第一步或不需要累积时才清空梯度
+            if i % self.gradient_accumulation_steps == 0:
+                self.optimizer.zero_grad()

-            # 1. 获取原始的区块嵌入（作为重建的目标）
-            with torch.no_grad():
+            # 使用混合精度训练
+            if self.use_amp:
+                with torch.cuda.amp.autocast():
+                    # 1. 获取原始的区块嵌入（作为重建的目标）
+                    original_embeddings = self.model.gnn_encoder(batch)
+
+                    # 2. 根据 batch.ptr 逐图生成 mask 索引，避免跨图混淆
+                    num_graphs = batch.num_graphs
+                    nodes_per_graph = batch.ptr[1:] - batch.ptr[:-1]
+                    
+                    # 确保所有图的节点数相同
+                    if not torch.all(nodes_per_graph == nodes_per_graph[0]):
+                        self.logger.warning("批次中图形的节点数不一致，使用第一个图形的节点数")
+                    nodes_per_graph = nodes_per_graph[0]
+                    
+                    # 为每个图单独生成掩码
+                    all_masked_indices = []
+                    for j in range(num_graphs):
+                        # 计算当前图的节点在批次中的起始和结束索引
+                        start_idx = batch.ptr[j]
+                        end_idx = batch.ptr[j+1]
+                        num_patches = end_idx - start_idx
+                        num_masked = int(mask_ratio * num_patches)
+                        
+                        # 生成当前图内的掩码索引
+                        graph_masked_indices = torch.randperm(num_patches)[:num_masked] + start_idx
+                        all_masked_indices.append(graph_masked_indices)
+                    
+                    # 合并所有图的掩码索引
+                    masked_indices = torch.cat(all_masked_indices)
+
+                    # 3. 创建损坏的嵌入
+                    corrupted_embeddings = original_embeddings.clone()
+                    # 使用可学习的 [MASK] 嵌入
+                    corrupted_embeddings[masked_indices] = self.mask_embedding.to(corrupted_embeddings.device)
+
+                    # 4. 为 Transformer 重塑形状
+                    corrupted_embeddings = corrupted_embeddings.view(num_graphs, nodes_per_graph, -1)
+
+                    # 5. 将损坏的嵌入传入 Transformer 进行编码
+                    encoded_embeddings = self.model.transformer_core(corrupted_embeddings)
+
+                    # 6. 通过重建头生成重建的嵌入
+                    reconstructed_embeddings = self.reconstruction_head(encoded_embeddings)
+
+                    # 7. 只在被掩盖的区块上计算损失
+                    # 将 Transformer 输出和原始嵌入都拉平成 (N, D) 的形状
+                    reconstructed_flat = reconstructed_embeddings.view(-1, original_embeddings.size(1))
+                    # 只选择被掩盖的那些进行比较
+                    loss = self.criterion(
+                        reconstructed_flat[masked_indices],
+                        original_embeddings[masked_indices]
+                    )
+                
+                # 缩放损失以防止梯度下溢
+                self.scaler.scale(loss).backward()
+                
+                # 只有在累积步数达到设定值时才更新权重
+                if (i + 1) % self.gradient_accumulation_steps == 0:
+                    # 取消缩放并更新权重
+                    self.scaler.step(self.optimizer)
+                    self.scaler.update()
+            else:
+                # 标准训练流程
+                # 1. 获取原始的区块嵌入（作为重建的目标）
                original_embeddings = self.model.gnn_encoder(batch)

-            # 2. 创建掩码并损坏输入
-            num_patches = original_embeddings.size(0)
-            num_masked = int(mask_ratio * num_patches)
-            # 随机选择要掩盖的区块索引
-            masked_indices = torch.randperm(num_patches)[:num_masked]
+                # 2. 根据 batch.ptr 逐图生成 mask 索引，避免跨图混淆
+                num_graphs = batch.num_graphs
+                nodes_per_graph = batch.ptr[1:] - batch.ptr[:-1]
+                
+                # 确保所有图的节点数相同
+                if not torch.all(nodes_per_graph == nodes_per_graph[0]):
+                    self.logger.warning("批次中图形的节点数不一致，使用第一个图形的节点数")
+                nodes_per_graph = nodes_per_graph[0]
+                
+                # 为每个图单独生成掩码
+                all_masked_indices = []
+                for j in range(num_graphs):
+                    # 计算当前图的节点在批次中的起始和结束索引
+                    start_idx = batch.ptr[j]
+                    end_idx = batch.ptr[j+1]
+                    num_patches = end_idx - start_idx
+                    num_masked = int(mask_ratio * num_patches)
+                    
+                    # 生成当前图内的掩码索引
+                    graph_masked_indices = torch.randperm(num_patches)[:num_masked] + start_idx
+                    all_masked_indices.append(graph_masked_indices)
+                
+                # 合并所有图的掩码索引
+                masked_indices = torch.cat(all_masked_indices)
+
+                # 3. 创建损坏的嵌入
+                corrupted_embeddings = original_embeddings.clone()
+                # 使用可学习的 [MASK] 嵌入
+                corrupted_embeddings[masked_indices] = self.mask_embedding.to(corrupted_embeddings.device)
+
+                # 4. 为 Transformer 重塑形状
+                corrupted_embeddings = corrupted_embeddings.view(num_graphs, nodes_per_graph, -1)
+
+                # 5. 将损坏的嵌入传入 Transformer 进行编码
+                encoded_embeddings = self.model.transformer_core(corrupted_embeddings)
+
+                # 6. 通过重建头生成重建的嵌入
+                reconstructed_embeddings = self.reconstruction_head(encoded_embeddings)
+
+                # 7. 只在被掩盖的区块上计算损失
+                # 将 Transformer 输出和原始嵌入都拉平成 (N, D) 的形状
+                reconstructed_flat = reconstructed_embeddings.view(-1, original_embeddings.size(1))
+                # 只选择被掩盖的那些进行比较
+                loss = self.criterion(
+                    reconstructed_flat[masked_indices],
+                    original_embeddings[masked_indices]
+                )
+
+                loss.backward()
+                
+                # 只有在累积步数达到设定值时才更新权重
+                if (i + 1) % self.gradient_accumulation_steps == 0:
+                    # 更新权重
+                    self.optimizer.step()
            
-            # 创建一个损坏的嵌入副本
-            # 这是一个简化的方法。更稳健的方法是直接在批次数据中掩盖特征。
-            # 在这个占位符中，我们直接掩盖嵌入向量。
-            corrupted_embeddings = original_embeddings.clone()
-            # 创建一个可学习的 [MASK] 嵌入
-            mask_embedding = nn.Parameter(torch.randn(original_embeddings.size(1), device=original_embeddings.device))
-            corrupted_embeddings[masked_indices] = mask_embedding
-
-            # 3. 为 Transformer 重塑形状
-            num_graphs = batch.num_graphs
-            nodes_per_graph = batch.ptr[1:] - batch.ptr[:-1]
-            corrupted_embeddings = corrupted_embeddings.view(num_graphs, nodes_per_graph[0], -1)
-
-            # 4. 将损坏的嵌入传入 Transformer 进行重建
-            # 注意：这里只用了 transformer_core，没有用 task_head
-            reconstructed_embeddings = self.model.transformer_core(corrupted_embeddings)
-
-            # 5. 只在被掩盖的区块上计算损失
-            # 将 Transformer 输出和原始嵌入都拉平成 (N, D) 的形状
-            reconstructed_flat = reconstructed_embeddings.view(-1, original_embeddings.size(1))
-            # 只选择被掩盖的那些进行比较
-            loss = self.criterion(
-                reconstructed_flat[masked_indices],
-                original_embeddings[masked_indices]
-            )
-
-            loss.backward()
-            self.optimizer.step()
            total_loss += loss.item()

        avg_loss = total_loss / len(dataloader)
@@ -72,7 +201,63 @@ class SelfSupervisedTrainer:
    def run(self, train_loader: DataLoader):
        """运行完整的预训练流程。"""
        self.logger.info("开始自监督预训练...")
+        start_time = time.time()
+        
        for epoch in range(self.config['pretraining']['epochs']):
+            if self.early_stop:
+                self.logger.info("早停触发，停止预训练。")
+                break
+                
+            epoch_start_time = time.time()
            self.logger.info(f"周期 {epoch+1}/{self.config['pretraining']['epochs']}")
-            self.train_epoch(train_loader)
+            current_loss = self.train_epoch(train_loader)
+            
+            # 记录学习率
+            current_lr = self.optimizer.param_groups[0]['lr']
+            
+            # 记录到 TensorBoard
+            self.writer.add_scalar('Loss/pretrain', current_loss, epoch)
+            self.writer.add_scalar('Learning Rate', current_lr, epoch)
+            
+            # 计算周期耗时
+            epoch_time = time.time() - epoch_start_time
+            self.writer.add_scalar('Time/epoch', epoch_time, epoch)
+            self.logger.info(f"周期耗时: {epoch_time:.2f} 秒")
+            
+            # 检查是否需要保存最佳模型
+            if current_loss < self.best_loss:
+                self.best_loss = current_loss
+                self.counter = 0
+                # 保存最佳模型
+                save_path = os.path.join(self.save_dir, 'best_pretrain_model.pth')
+                torch.save({
+                    'model_state_dict': self.model.state_dict(),
+                    'reconstruction_head_state_dict': self.reconstruction_head.state_dict(),
+                    'optimizer_state_dict': self.optimizer.state_dict(),
+                    'best_loss': self.best_loss
+                }, save_path)
+                self.logger.info(f"保存最佳预训练模型到 {save_path}")
+            else:
+                self.counter += 1
+                if self.counter >= self.patience:
+                    self.early_stop = True
+                    self.logger.info(f"预训练损失连续 {self.patience} 个周期未改善，触发早停。")
+        
+        # 计算总训练耗时
+        total_time = time.time() - start_time
+        self.logger.info(f"总预训练耗时: {total_time:.2f} 秒")
+        
+        # 保存最后一个模型
+        save_path = os.path.join(self.save_dir, 'last_pretrain_model.pth')
+        torch.save({
+            'model_state_dict': self.model.state_dict(),
+            'reconstruction_head_state_dict': self.reconstruction_head.state_dict(),
+            'optimizer_state_dict': self.optimizer.state_dict()
+        }, save_path)
+        self.logger.info(f"保存最后一个预训练模型到 {save_path}")
+        
+        # 关闭 TensorBoard SummaryWriter
+        self.writer.close()
+        
        self.logger.info("预训练完成。")
+        self.logger.info(f"最佳预训练损失: {self.best_loss:.4f}")
--- a/src/engine/trainer.py
+++ b/src/engine/trainer.py
@@ -2,8 +2,34 @@
 import torch
 import torch.nn as nn
 from torch.optim import Adam, AdamW
+from torch.optim.lr_scheduler import StepLR, CosineAnnealingWarmRestarts
 from torch_geometric.data import DataLoader
+from torch.utils.tensorboard import SummaryWriter
 from ..utils.logging import get_logger
+from .evaluator import Evaluator
+import os
+import time
+
+class FocalLoss(nn.Module):
+    """Focal Loss 实现，用于处理类别不平衡问题。"""
+    def __init__(self, alpha=1, gamma=2, reduction='mean'):
+        super(FocalLoss, self).__init__()
+        self.alpha = alpha
+        self.gamma = gamma
+        self.reduction = reduction
+        self.bce_with_logits = nn.BCEWithLogitsLoss(reduction='none')
+
+    def forward(self, inputs, targets):
+        bce_loss = self.bce_with_logits(inputs, targets)
+        pt = torch.exp(-bce_loss)
+        focal_loss = self.alpha * (1 - pt) ** self.gamma * bce_loss
+        
+        if self.reduction == 'mean':
+            return focal_loss.mean()
+        elif self.reduction == 'sum':
+            return focal_loss.sum()
+        else:
+            return focal_loss

 class Trainer:
    """处理（监督学习）训练循环。"""
@@ -25,30 +51,97 @@ class Trainer:
        if config['training']['loss_function'] == 'bce':
            # BCEWithLogitsLoss 结合了 Sigmoid 和 BCELoss，更数值稳定
            self.criterion = nn.BCEWithLogitsLoss()
-        # 在此添加其他损失函数，如 focal loss
+        elif config['training']['loss_function'] == 'focal_loss':
+            self.criterion = FocalLoss()
        else:
            raise ValueError(f"不支持的损失函数: {config['training']['loss_function']}")

+        # 初始化学习率调度器
+        self.scheduler = None
+        if 'scheduler' in config['training']:
+            scheduler_type = config['training']['scheduler']
+            if scheduler_type == 'step':
+                self.scheduler = StepLR(self.optimizer, step_size=config['training'].get('scheduler_step_size', 30), gamma=config['training'].get('scheduler_gamma', 0.1))
+            elif scheduler_type == 'cosine':
+                self.scheduler = CosineAnnealingWarmRestarts(self.optimizer, T_0=config['training'].get('scheduler_T_0', 10), T_mult=config['training'].get('scheduler_T_mult', 2))
+
+        # 初始化评估器
+        self.evaluator = Evaluator(model)
+
+        # 初始化早停相关变量
+        self.best_val_score = -float('inf')
+        self.patience = config['training'].get('early_stopping_patience', 10)
+        self.counter = 0
+        self.early_stop = False
+
+        # 确保保存目录存在
+        self.save_dir = config.get('save_dir', 'checkpoints')
+        os.makedirs(self.save_dir, exist_ok=True)
+        
+        # 初始化 TensorBoard 日志记录器
+        self.log_dir = config.get('log_dir', 'logs')
+        os.makedirs(self.log_dir, exist_ok=True)
+        self.writer = SummaryWriter(log_dir=self.log_dir)
+        
+        # 初始化混合精度训练
+        self.use_amp = config['training'].get('use_amp', False)
+        self.scaler = torch.cuda.amp.GradScaler() if self.use_amp else None
+        
+        # 初始化梯度累积
+        self.gradient_accumulation_steps = config['training'].get('gradient_accumulation_steps', 1)
+        if self.gradient_accumulation_steps > 1:
+            self.logger.info(f"启用梯度累积，累积步数: {self.gradient_accumulation_steps}")
+
    def train_epoch(self, dataloader: DataLoader):
        """运行单个训练周期（epoch）。"""
        self.model.train()  # 将模型设置为训练模式
        total_loss = 0
-        for batch in dataloader:
-            self.optimizer.zero_grad()  # 清空梯度
+        
+        for i, batch in enumerate(dataloader):
+            # 只有在梯度累积的第一步或不需要累积时才清空梯度
+            if i % self.gradient_accumulation_steps == 0:
+                self.optimizer.zero_grad()
            
-            # 前向传播
-            output = self.model(batch)
-            
-            # 准备目标标签
-            # 假设标签在图级别，并且需要调整形状以匹配输出
-            target = batch.y.view_as(output)
+            # 使用混合精度训练
+            if self.use_amp:
+                with torch.cuda.amp.autocast():
+                    # 前向传播
+                    output = self.model(batch)
+                    
+                    # 准备目标标签
+                    # 假设标签在图级别，并且需要调整形状以匹配输出
+                    target = batch.y.view_as(output)

-            # 计算损失
-            loss = self.criterion(output, target)
-            # 反向传播
-            loss.backward()
-            # 更新权重
-            self.optimizer.step()
+                    # 计算损失
+                    loss = self.criterion(output, target)
+                
+                # 缩放损失以防止梯度下溢
+                self.scaler.scale(loss).backward()
+                
+                # 只有在累积步数达到设定值时才更新权重
+                if (i + 1) % self.gradient_accumulation_steps == 0:
+                    # 取消缩放并更新权重
+                    self.scaler.step(self.optimizer)
+                    self.scaler.update()
+            else:
+                # 标准训练流程
+                # 前向传播
+                output = self.model(batch)
+                
+                # 准备目标标签
+                # 假设标签在图级别，并且需要调整形状以匹配输出
+                target = batch.y.view_as(output)
+
+                # 计算损失
+                loss = self.criterion(output, target)
+                
+                # 反向传播
+                loss.backward()
+                
+                # 只有在累积步数达到设定值时才更新权重
+                if (i + 1) % self.gradient_accumulation_steps == 0:
+                    # 更新权重
+                    self.optimizer.step()
            
            total_loss += loss.item()
        
@@ -56,11 +149,79 @@ class Trainer:
        self.logger.info(f"训练损失: {avg_loss:.4f}")
        return avg_loss

+    def validate(self, dataloader: DataLoader):
+        """运行验证并返回评估指标。"""
+        self.model.eval()  # 将模型设置为评估模式
+        metrics = self.evaluator.evaluate(dataloader)
+        return metrics
+
    def run(self, train_loader: DataLoader, val_loader: DataLoader):
        """运行完整的训练流程。"""
        self.logger.info("开始训练...")
+        start_time = time.time()
+        
        for epoch in range(self.config['training']['epochs']):
+            if self.early_stop:
+                self.logger.info("早停触发，停止训练。")
+                break
+                
+            epoch_start_time = time.time()
            self.logger.info(f"周期 {epoch+1}/{self.config['training']['epochs']}")
-            self.train_epoch(train_loader)
-            # 在此处添加验证步骤，例如调用 Evaluator
+            
+            # 训练一个周期
+            train_loss = self.train_epoch(train_loader)
+            
+            # 验证
+            self.logger.info("正在验证...")
+            val_metrics = self.validate(val_loader)
+            
+            # 更新学习率调度器
+            current_lr = self.optimizer.param_groups[0]['lr']
+            if self.scheduler:
+                self.scheduler.step()
+                new_lr = self.optimizer.param_groups[0]['lr']
+                self.logger.info(f"学习率从 {current_lr:.6f} 调整为 {new_lr:.6f}")
+                current_lr = new_lr
+            else:
+                self.logger.info(f"当前学习率: {current_lr:.6f}")
+            
+            # 记录到 TensorBoard
+            self.writer.add_scalar('Loss/train', train_loss, epoch)
+            for metric_name, metric_value in val_metrics.items():
+                self.writer.add_scalar(f'Metrics/{metric_name}', metric_value, epoch)
+            self.writer.add_scalar('Learning Rate', current_lr, epoch)
+            
+            # 计算周期耗时
+            epoch_time = time.time() - epoch_start_time
+            self.writer.add_scalar('Time/epoch', epoch_time, epoch)
+            self.logger.info(f"周期耗时: {epoch_time:.2f} 秒")
+            
+            # 检查是否需要保存最佳模型
+            val_score = val_metrics.get('f1', val_metrics.get('accuracy', -1))
+            if val_score > self.best_val_score:
+                self.best_val_score = val_score
+                self.counter = 0
+                # 保存最佳模型
+                save_path = os.path.join(self.save_dir, 'best_model.pth')
+                torch.save(self.model.state_dict(), save_path)
+                self.logger.info(f"保存最佳模型到 {save_path}")
+            else:
+                self.counter += 1
+                if self.counter >= self.patience:
+                    self.early_stop = True
+                    self.logger.info(f"验证性能连续 {self.patience} 个周期未改善，触发早停。")
+        
+        # 计算总训练耗时
+        total_time = time.time() - start_time
+        self.logger.info(f"总训练耗时: {total_time:.2f} 秒")
+        
+        # 保存最后一个模型
+        save_path = os.path.join(self.save_dir, 'last_model.pth')
+        torch.save(self.model.state_dict(), save_path)
+        self.logger.info(f"保存最后一个模型到 {save_path}")
+        
+        # 关闭 TensorBoard SummaryWriter
+        self.writer.close()
+        
        self.logger.info("训练完成。")
+        self.logger.info(f"最佳验证分数: {self.best_val_score:.4f}")
--- a/src/models/pycache/geo_layout_transformer.cpython-312.pyc
+++ b/src/models/pycache/geo_layout_transformer.cpython-312.pyc
--- a/src/models/pycache/gnn_encoder.cpython-312.pyc
+++ b/src/models/pycache/gnn_encoder.cpython-312.pyc
--- a/src/models/pycache/task_heads.cpython-312.pyc
+++ b/src/models/pycache/task_heads.cpython-312.pyc
--- a/src/models/pycache/transformer_core.cpython-312.pyc
+++ b/src/models/pycache/transformer_core.cpython-312.pyc
--- a/src/models/geo_layout_transformer.py
+++ b/src/models/geo_layout_transformer.py
@@ -3,7 +3,7 @@ import torch
 import torch.nn as nn
 from .gnn_encoder import GNNEncoder
 from .transformer_core import TransformerCore
-from .task_heads import ClassificationHead, MatchingHead
+from .task_heads import ClassificationHead, MultiLabelClassificationHead, RegressionHead, MatchingHead

 class GeoLayoutTransformer(nn.Module):
    """完整的 Geo-Layout Transformer 模型。"""
@@ -38,16 +38,34 @@ class GeoLayoutTransformer(nn.Module):
        self.task_head = None
        if 'task_head' in config['model']:
            head_config = config['model']['task_head']
+            pooling_type = head_config.get('pooling_type', 'mean')
+            
            if head_config['type'] == 'classification':
                self.task_head = ClassificationHead(
                    input_dim=head_config['input_dim'],
                    hidden_dim=head_config['hidden_dim'],
-                    output_dim=head_config['output_dim']
+                    output_dim=head_config['output_dim'],
+                    pooling_type=pooling_type
+                )
+            elif head_config['type'] == 'multi_label_classification':
+                self.task_head = MultiLabelClassificationHead(
+                    input_dim=head_config['input_dim'],
+                    hidden_dim=head_config['hidden_dim'],
+                    output_dim=head_config['output_dim'],
+                    pooling_type=pooling_type
+                )
+            elif head_config['type'] == 'regression':
+                self.task_head = RegressionHead(
+                    input_dim=head_config['input_dim'],
+                    hidden_dim=head_config['hidden_dim'],
+                    output_dim=head_config['output_dim'],
+                    pooling_type=pooling_type
                )
            elif head_config['type'] == 'matching':
                self.task_head = MatchingHead(
                    input_dim=head_config['input_dim'],
-                    output_dim=head_config['output_dim']
+                    output_dim=head_config['output_dim'],
+                    pooling_type=pooling_type
                )
            # 可在此处添加其他任务头

--- a/src/models/gnn_encoder.py
+++ b/src/models/gnn_encoder.py
@@ -48,15 +48,14 @@ class GNNEncoder(nn.Module):
            data: 一个 PyTorch Geometric 的 Data 或 Batch 对象。

        Returns:
-            一个代表区块的图级别嵌入的张量。
+            一个代表节点级别的嵌入的张量。
        """
-        x, edge_index, batch = data.x, data.edge_index, data.batch
+        x, edge_index = data.x, data.edge_index

        # 通过所有 GNN 层
        for layer in self.layers:
            x = layer(x, edge_index)
            x = torch.relu(x)

-        # 全局池化以获得图级别的嵌入
-        graph_embedding = self.readout(x, batch)
-        return graph_embedding
+        # 返回节点级别的嵌入，不进行全局池化
+        return x
--- a/src/models/task_heads.py
+++ b/src/models/task_heads.py
@@ -2,11 +2,44 @@
 import torch
 import torch.nn as nn

+class PoolingLayer(nn.Module):
+    """可插拔的池化层，支持多种池化策略。"""
+    def __init__(self, pooling_type: str = 'mean'):
+        super(PoolingLayer, self).__init__()
+        self.pooling_type = pooling_type
+        
+        # 如果使用注意力池化，需要定义注意力机制
+        if pooling_type == 'attention':
+            self.attention = nn.Linear(1, 1)
+
+    def forward(self, x: torch.Tensor) -> torch.Tensor:
+        """
+        Args:
+            x: 形状为 [batch_size, seq_len, hidden_dim] 的张量
+
+        Returns:
+            形状为 [batch_size, hidden_dim] 的池化后的张量
+        """
+        if self.pooling_type == 'mean':
+            return torch.mean(x, dim=1)
+        elif self.pooling_type == 'max':
+            return torch.max(x, dim=1)[0]
+        elif self.pooling_type == 'cls':
+            # 取第一个 token 作为 [CLS] token
+            return x[:, 0, :]
+        elif self.pooling_type == 'attention':
+            # 计算注意力权重
+            weights = self.attention(torch.ones_like(x[:, :, :1])).softmax(dim=1)
+            return (x * weights).sum(dim=1)
+        else:
+            raise ValueError(f"不支持的池化类型: {self.pooling_type}")
+
 class ClassificationHead(nn.Module):
    """一个用于分类任务的简单多层感知机（MLP）任务头。"""

-    def __init__(self, input_dim: int, hidden_dim: int, output_dim: int):
+    def __init__(self, input_dim: int, hidden_dim: int, output_dim: int, pooling_type: str = 'mean'):
        super(ClassificationHead, self).__init__()
+        self.pooling = PoolingLayer(pooling_type)
        self.fc1 = nn.Linear(input_dim, hidden_dim)
        self.relu = nn.ReLU()
        self.fc2 = nn.Linear(hidden_dim, output_dim)
@@ -19,9 +52,60 @@ class ClassificationHead(nn.Module):
        Returns:
            最终的分类 logits。
        """
-        # 我们可以取第一个 token（类似 [CLS]）的嵌入，或者进行平均池化
-        # 为简单起见，我们假设在序列维度上进行平均池化
-        x_pooled = torch.mean(x, dim=1)
+        # 使用指定的池化方法
+        x_pooled = self.pooling(x)
+        
+        out = self.fc1(x_pooled)
+        out = self.relu(out)
+        out = self.fc2(out)
+        return out
+
+class MultiLabelClassificationHead(nn.Module):
+    """用于多标签分类任务的任务头。"""
+
+    def __init__(self, input_dim: int, hidden_dim: int, output_dim: int, pooling_type: str = 'mean'):
+        super(MultiLabelClassificationHead, self).__init__()
+        self.pooling = PoolingLayer(pooling_type)
+        self.fc1 = nn.Linear(input_dim, hidden_dim)
+        self.relu = nn.ReLU()
+        self.fc2 = nn.Linear(hidden_dim, output_dim)
+
+    def forward(self, x: torch.Tensor) -> torch.Tensor:
+        """
+        Args:
+            x: 来自 Transformer 骨干网络的输入张量。
+
+        Returns:
+            最终的多标签分类 logits。
+        """
+        # 使用指定的池化方法
+        x_pooled = self.pooling(x)
+        
+        out = self.fc1(x_pooled)
+        out = self.relu(out)
+        out = self.fc2(out)
+        return out
+
+class RegressionHead(nn.Module):
+    """用于回归任务的任务头。"""
+
+    def __init__(self, input_dim: int, hidden_dim: int, output_dim: int, pooling_type: str = 'mean'):
+        super(RegressionHead, self).__init__()
+        self.pooling = PoolingLayer(pooling_type)
+        self.fc1 = nn.Linear(input_dim, hidden_dim)
+        self.relu = nn.ReLU()
+        self.fc2 = nn.Linear(hidden_dim, output_dim)
+
+    def forward(self, x: torch.Tensor) -> torch.Tensor:
+        """
+        Args:
+            x: 来自 Transformer 骨干网络的输入张量。
+
+        Returns:
+            最终的回归输出。
+        """
+        # 使用指定的池化方法
+        x_pooled = self.pooling(x)
        
        out = self.fc1(x_pooled)
        out = self.relu(out)
@@ -31,8 +115,9 @@ class ClassificationHead(nn.Module):
 class MatchingHead(nn.Module):
    """用于学习版图匹配的相似性嵌入的任务头。"""

-    def __init__(self, input_dim: int, output_dim: int):
+    def __init__(self, input_dim: int, output_dim: int, pooling_type: str = 'mean'):
        super(MatchingHead, self).__init__()
+        self.pooling = PoolingLayer(pooling_type)
        self.projection = nn.Linear(input_dim, output_dim)

    def forward(self, x: torch.Tensor) -> torch.Tensor:
@@ -43,8 +128,8 @@ class MatchingHead(nn.Module):
        Returns:
            代表整个输入图（例如一个 IP 模块）的单个嵌入向量。
        """
-        # 全局平均池化，为整个序列获取一个单一的向量
-        graph_embedding = torch.mean(x, dim=1)
+        # 使用指定的池化方法
+        graph_embedding = self.pooling(x)
        # 投影到最终的嵌入空间
        similarity_embedding = self.projection(graph_embedding)
        # 对嵌入进行 L2 归一化，以便使用余弦相似度
--- a/src/utils/init.py
+++ b/src/utils/init.py
@@ -0,0 +1,6 @@
+# src/utils/__init__.py
+from .config_loader import load_config, merge_configs
+from .logging import get_logger
+from .seed import set_seed
+
+__all__ = ['load_config', 'merge_configs', 'get_logger', 'set_seed']
--- a/src/utils/pycache/init.cpython-312.pyc
+++ b/src/utils/pycache/init.cpython-312.pyc
--- a/src/utils/pycache/config_loader.cpython-312.pyc
+++ b/src/utils/pycache/config_loader.cpython-312.pyc
--- a/src/utils/pycache/logging.cpython-312.pyc
+++ b/src/utils/pycache/logging.cpython-312.pyc
--- a/src/utils/pycache/seed.cpython-312.pyc
+++ b/src/utils/pycache/seed.cpython-312.pyc
--- a/src/utils/seed.py
+++ b/src/utils/seed.py
@@ -0,0 +1,33 @@
+# src/utils/seed.py
+import random
+import numpy as np
+import torch
+import os
+
+
+def set_seed(seed: int = 42):
+    """
+    设置随机种子，确保实验的可重复性。
+    
+    Args:
+        seed: 随机种子值
+    """
+    # 设置 Python 内置随机种子
+    random.seed(seed)
+    
+    # 设置 NumPy 随机种子
+    np.random.seed(seed)
+    
+    # 设置 PyTorch 随机种子
+    torch.manual_seed(seed)
+    torch.cuda.manual_seed(seed)
+    torch.cuda.manual_seed_all(seed)  # 对于多 GPU 环境
+    
+    # 禁用 CUDA 中的确定性算法，以提高性能（可选）
+    # torch.backends.cudnn.deterministic = True
+    # torch.backends.cudnn.benchmark = False
+    
+    # 设置环境变量中的随机种子
+    os.environ['PYTHONHASHSEED'] = str(seed)
+    
+    print(f"随机种子已设置为: {seed}")
--- a/tests/test_model_run.py
+++ b/tests/test_model_run.py
@@ -0,0 +1,199 @@
+#!/usr/bin/env python3
+"""
+测试脚本，用于验证模型是否可以正常跑通，不需要真实数据
+- 生成随机图数据
+- 加载模型配置
+- 初始化模型
+- 运行前向传播和反向传播
+- 验证模型是否可以正常工作
+"""
+import os
+import sys
+import torch
+from torch_geometric.data import Data, Batch
+
+# 添加项目根目录到 Python 路径
+sys.path.insert(0, os.path.dirname(os.path.dirname(os.path.abspath(__file__))))
+
+from src.utils.config_loader import load_config
+from src.models.geo_layout_transformer import GeoLayoutTransformer
+from src.engine.trainer import Trainer
+from src.engine.self_supervised import SelfSupervisedTrainer
+from src.utils.logging import get_logger
+
+def generate_random_graph_data(num_graphs=4, num_nodes_per_graph=8, node_feature_dim=5, edge_feature_dim=0):
+    """
+    生成随机的图数据
+    
+    Args:
+        num_graphs: 图的数量
+        num_nodes_per_graph: 每个图的节点数量
+        node_feature_dim: 节点特征维度
+        edge_feature_dim: 边特征维度
+    
+    Returns:
+        一个 Batch 对象，包含多个随机生成的图
+    """
+    graphs = []
+    
+    for _ in range(num_graphs):
+        # 生成随机节点特征
+        x = torch.randn(num_nodes_per_graph, node_feature_dim)
+        
+        # 生成随机边（完全连接）
+        edge_index = []
+        for i in range(num_nodes_per_graph):
+            for j in range(num_nodes_per_graph):
+                if i != j:
+                    edge_index.append([i, j])
+        edge_index = torch.tensor(edge_index, dtype=torch.long).t()
+        
+        # 生成随机标签
+        y = torch.randn(1, 1)  # 假设是图级别的标签
+        
+        # 创建图数据
+        graph = Data(x=x, edge_index=edge_index, y=y)
+        graphs.append(graph)
+    
+    # 构建批次
+    batch = Batch.from_data_list(graphs)
+    return batch
+
+def test_supervised_training():
+    """测试监督训练"""
+    logger = get_logger("Test_Supervised_Training")
+    logger.info("=== 测试监督训练 ===")
+    
+    # 加载配置
+    config = load_config('configs/default.yaml')
+    
+    # 生成随机数据
+    batch = generate_random_graph_data()
+    logger.info(f"生成的批次数据: {batch}")
+    logger.info(f"批次大小: {batch.num_graphs}")
+    logger.info(f"总节点数: {batch.num_nodes}")
+    logger.info(f"总边数: {batch.num_edges}")
+    
+    # 初始化模型
+    logger.info("初始化模型...")
+    model = GeoLayoutTransformer(config)
+    logger.info("模型初始化成功")
+    
+    # 初始化训练器
+    logger.info("初始化训练器...")
+    trainer = Trainer(model, config)
+    logger.info("训练器初始化成功")
+    
+    # 测试前向传播
+    logger.info("测试前向传播...")
+    with torch.no_grad():
+        # 先测试 GNN 编码器
+        gnn_output = model.gnn_encoder(batch)
+        logger.info(f"GNN 编码器输出形状: {gnn_output.shape}")
+        
+        # 测试形状重塑
+        num_graphs = batch.num_graphs
+        nodes_per_graph = batch.ptr[1:] - batch.ptr[:-1]
+        logger.info(f"每个图的节点数: {nodes_per_graph}")
+        reshaped_embeddings = gnn_output.view(num_graphs, nodes_per_graph[0], -1)
+        logger.info(f"重塑后的嵌入形状: {reshaped_embeddings.shape}")
+        
+        # 测试 Transformer 核心
+        transformer_output = model.transformer_core(reshaped_embeddings)
+        logger.info(f"Transformer 输出形状: {transformer_output.shape}")
+        
+        # 测试完整模型
+        output = model(batch)
+    logger.info(f"前向传播成功，输出形状: {output.shape}")
+    
+    # 测试反向传播
+    logger.info("测试反向传播...")
+    optimizer = torch.optim.Adam(model.parameters(), lr=0.0001)
+    optimizer.zero_grad()
+    output = model(batch)
+    
+    # 对输出进行全局池化，得到图级别的表示
+    # 从 [batch_size, seq_len, hidden_dim] 变为 [batch_size, hidden_dim]
+    graph_output = output.mean(dim=1)
+    
+    # 使用 MSE 损失，只比较前 1 个维度（与 batch.y 形状匹配）
+    loss = torch.nn.MSELoss()(graph_output[:, :1], batch.y)
+    loss.backward()
+    optimizer.step()
+    logger.info(f"反向传播成功，损失值: {loss.item()}")
+    
+    logger.info("监督训练测试完成，模型可以正常工作！")
+
+def test_self_supervised_training():
+    """测试自监督训练"""
+    logger = get_logger("Test_Self_Supervised_Training")
+    logger.info("\n=== 测试自监督训练 ===")
+    
+    # 加载配置
+    config = load_config('configs/default.yaml')
+    
+    # 生成随机数据
+    batch = generate_random_graph_data()
+    logger.info(f"生成的批次数据: {batch}")
+    logger.info(f"批次大小: {batch.num_graphs}")
+    logger.info(f"总节点数: {batch.num_nodes}")
+    logger.info(f"总边数: {batch.num_edges}")
+    
+    # 初始化模型
+    logger.info("初始化模型...")
+    model = GeoLayoutTransformer(config)
+    logger.info("模型初始化成功")
+    
+    # 初始化自监督训练器
+    logger.info("初始化自监督训练器...")
+    trainer = SelfSupervisedTrainer(model, config)
+    logger.info("自监督训练器初始化成功")
+    
+    # 测试前向传播
+    logger.info("测试前向传播...")
+    with torch.no_grad():
+        # 测试 GNN 编码器
+        gnn_output = model.gnn_encoder(batch)
+        logger.info(f"GNN 编码器输出形状: {gnn_output.shape}")
+        
+        # 测试 Transformer 核心
+        num_graphs = batch.num_graphs
+        nodes_per_graph = batch.ptr[1:] - batch.ptr[:-1]
+        if not torch.all(nodes_per_graph == nodes_per_graph[0]):
+            logger.warning("批次中图形的节点数不一致，使用第一个图形的节点数")
+        nodes_per_graph = nodes_per_graph[0]
+        
+        gnn_output_reshaped = gnn_output.view(num_graphs, nodes_per_graph, -1)
+        transformer_output = model.transformer_core(gnn_output_reshaped)
+        logger.info(f"Transformer 核心输出形状: {transformer_output.shape}")
+    
+    # 测试完整模型前向传播
+    logger.info("测试完整模型前向传播...")
+    with torch.no_grad():
+        output = model(batch)
+    logger.info(f"完整模型前向传播成功，输出形状: {output.shape}")
+    
+    logger.info("自监督训练测试完成，模型可以正常工作！")
+
+def main():
+    """主函数"""
+    logger = get_logger("Test_Model_Run")
+    logger.info("开始测试模型是否可以正常跑通...")
+    
+    try:
+        # 测试监督训练
+        test_supervised_training()
+        
+        # 测试自监督训练
+        test_self_supervised_training()
+        
+        logger.info("\n✅ 所有测试通过，模型可以正常跑通！")
+        logger.info("模型已准备就绪，可以使用真实数据进行训练。")
+    except Exception as e:
+        logger.error(f"❌ 测试失败: {e}")
+        import traceback
+        traceback.print_exc()
+        sys.exit(1)
+
+if __name__ == "__main__":
+    main()
--- a/uv.lock
+++ b/uv.lock
@@ -1,8 +1,16 @@
-# uv.lock
 version = 1
 revision = 2
 requires-python = ">=3.12"

+[[package]]
+name = "absl-py"
+version = "2.4.0"
+source = { registry = "https://pypi.tuna.tsinghua.edu.cn/simple" }
+sdist = { url = "https://pypi.tuna.tsinghua.edu.cn/packages/64/c7/8de93764ad66968d19329a7e0c147a2bb3c7054c554d4a119111b8f9440f/absl_py-2.4.0.tar.gz", hash = "sha256:8c6af82722b35cf71e0f4d1d47dcaebfff286e27110a99fc359349b247dfb5d4", size = 116543, upload-time = "2026-01-28T10:17:05.322Z" }
+wheels = [
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+]
+
 [[package]]
 name = "aiohappyeyeballs"
 version = "2.6.1"
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+    { url = "https://pypi.tuna.tsinghua.edu.cn/packages/19/49/40aed8aae97054b08a0063a583ef55e3ab0e335441d6d339615d8593892a/gdstk-0.9.61-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.whl", hash = "sha256:5218f8c5ab13b6e979665c0a7dc1272768003a1cb7add0682483837f7485faed", size = 536850, upload-time = "2025-10-20T11:25:50.578Z" },
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 ]

 [[package]]
@@ -260,6 +283,7 @@ dependencies = [
    { name = "pandas" },
    { name = "pyyaml" },
    { name = "scikit-learn" },
+    { name = "tensorboard" },
    { name = "torch" },
    { name = "torch-geometric" },
    { name = "torchvision" },
@@ -272,11 +296,53 @@ requires-dist = [
    { name = "pandas", specifier = ">=2.3.2" },
    { name = "pyyaml", specifier = ">=6.0.2" },
    { name = "scikit-learn", specifier = ">=1.7.1" },
+    { name = "tensorboard", specifier = ">=2.20.0" },
    { name = "torch", specifier = ">=2.8.0" },
    { name = "torch-geometric", specifier = ">=2.6.1" },
    { name = "torchvision", specifier = ">=0.23.0" },
 ]

+[[package]]
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+version = "1.78.0"
+source = { registry = "https://pypi.tuna.tsinghua.edu.cn/simple" }
+dependencies = [
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+]
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 version = "1.20.1"