import torch import torch.nn as nn from torch import Tensor try: import dgl from dgl import DGLGraph except ImportError: pass from dataclasses import dataclass from itertools import chain from typing import Callable, List, Tuple, Union # --- 引入模块工厂 --- from onescience.modules.edge.mesh_edge_block import MeshEdgeBlock from onescience.modules.mlp.mesh_graph_mlp import MeshGraphMLP from onescience.modules.node.mesh_node_block import MeshNodeBlock # 保持工具类引用 from onescience.modules.utils.gnnlayer_utils import CuGraphCSC, set_checkpoint_fn from onescience.modules.layer.activations import get_activation from onescience.modules.meta import ModelMetaData from onescience.modules.module import Module @dataclass class MetaData(ModelMetaData): name: str = "MeshGraphNet" # Optimization jit: bool = False cuda_graphs: bool = False amp_cpu: bool = False amp_gpu: bool = True torch_fx: bool = False # Inference onnx: bool = False # Physics informed func_torch: bool = True auto_grad: bool = True class Model(Module): """ LSMMeshGraphNet 网络架构 (Refactored). 使用网格图的 MLP、边更新和节点更新模块构建。 """ def __init__( self, args, device, processor_size: int = 15, mlp_activation_fn: Union[str, List[str]] = "relu", num_layers_node_processor: int = 2, num_layers_edge_processor: int = 2, hidden_dim_processor: int = 128, hidden_dim_node_encoder: int = 128, num_layers_node_encoder: Union[int, None] = 2, hidden_dim_edge_encoder: int = 128, num_layers_edge_encoder: Union[int, None] = 2, hidden_dim_node_decoder: int = 128, num_layers_node_decoder: Union[int, None] = 2, aggregation: str = "sum", do_concat_trick: bool = False, num_processor_checkpoint_segments: int = 0, recompute_activation: bool = False, ): super().__init__(meta=MetaData()) self.__name__ = "LSMMeshGraphNet" # 参数绑定 self.input_dim_nodes = args.fun_dim self.input_dim_edges = 4 self.output_dim = args.out_dim activation_fn = get_activation(mlp_activation_fn) # 1. Edge Encoder self.edge_encoder = MeshGraphMLP( input_dim=self.input_dim_edges, output_dim=hidden_dim_processor, hidden_dim=hidden_dim_edge_encoder, hidden_layers=num_layers_edge_encoder, activation_fn=activation_fn, norm_type="LayerNorm", recompute_activation=recompute_activation, ) # 2. Node Encoder self.node_encoder = MeshGraphMLP( input_dim=self.input_dim_nodes, output_dim=hidden_dim_processor, hidden_dim=hidden_dim_node_encoder, hidden_layers=num_layers_node_encoder, activation_fn=activation_fn, norm_type="LayerNorm", recompute_activation=recompute_activation, ) # 3. Node Decoder self.node_decoder = MeshGraphMLP( input_dim=hidden_dim_processor, output_dim=self.output_dim, hidden_dim=hidden_dim_node_decoder, hidden_layers=num_layers_node_decoder, activation_fn=activation_fn, norm_type=None, recompute_activation=recompute_activation, ) # 4. Processor self.processor = MeshGraphNetProcessor( processor_size=processor_size, input_dim_node=hidden_dim_processor, input_dim_edge=hidden_dim_processor, num_layers_node=num_layers_node_processor, num_layers_edge=num_layers_edge_processor, aggregation=aggregation, norm_type="LayerNorm", activation_fn=activation_fn, do_concat_trick=do_concat_trick, num_processor_checkpoint_segments=num_processor_checkpoint_segments, ) def forward( self, node_features: Tensor, edge_features: Tensor, graph: Union[DGLGraph, List[DGLGraph], CuGraphCSC], ) -> Tensor: edge_features = self.edge_encoder(edge_features) node_features = self.node_encoder(node_features) x = self.processor(node_features, edge_features, graph) x = self.node_decoder(x) return x class MeshGraphNetProcessor(nn.Module): """ MeshGraphNet processor block constructed from edge and node update modules. """ def __init__( self, processor_size: int = 15, input_dim_node: int = 128, input_dim_edge: int = 128, num_layers_node: int = 2, num_layers_edge: int = 2, aggregation: str = "sum", norm_type: str = "LayerNorm", activation_fn: nn.Module = nn.ReLU(), do_concat_trick: bool = False, num_processor_checkpoint_segments: int = 0, ): super().__init__() self.processor_size = processor_size self.num_processor_checkpoint_segments = num_processor_checkpoint_segments edge_blocks = [] node_blocks = [] for _ in range(self.processor_size): edge_blocks.append( MeshEdgeBlock( input_dim_nodes=input_dim_node, input_dim_edges=input_dim_edge, output_dim=input_dim_edge, hidden_dim=input_dim_edge, hidden_layers=num_layers_edge, activation_fn=activation_fn, norm_type=norm_type, do_concat_trick=do_concat_trick, recompute_activation=False ) ) node_blocks.append( MeshNodeBlock( aggregation=aggregation, input_dim_nodes=input_dim_node, input_dim_edges=input_dim_edge, output_dim=input_dim_node, hidden_dim=input_dim_node, hidden_layers=num_layers_node, activation_fn=activation_fn, norm_type=norm_type, recompute_activation=False ) ) # 按照 Edge -> Node 的顺序交替排列 layers = list(chain(*zip(edge_blocks, node_blocks))) self.processor_layers = nn.ModuleList(layers) self.num_processor_layers = len(self.processor_layers) self.set_checkpoint_segments(self.num_processor_checkpoint_segments) def set_checkpoint_segments(self, checkpoint_segments: int): if checkpoint_segments > 0: if self.num_processor_layers % checkpoint_segments != 0: raise ValueError( "Processor layers must be a multiple of checkpoint_segments" ) segment_size = self.num_processor_layers // checkpoint_segments self.checkpoint_segments = [] for i in range(0, self.num_processor_layers, segment_size): self.checkpoint_segments.append((i, i + segment_size)) self.checkpoint_fn = set_checkpoint_fn(True) else: self.checkpoint_fn = set_checkpoint_fn(False) self.checkpoint_segments = [(0, self.num_processor_layers)] def run_function( self, segment_start: int, segment_end: int ) -> Callable[ [Tensor, Tensor, Union[DGLGraph, List[DGLGraph]]], Tuple[Tensor, Tensor] ]: segment = self.processor_layers[segment_start:segment_end] def custom_forward( node_features: Tensor, edge_features: Tensor, graph: Union[DGLGraph, List[DGLGraph]], ) -> Tuple[Tensor, Tensor]: for module in segment: edge_features, node_features = module( edge_features, node_features, graph ) return edge_features, node_features return custom_forward @torch.jit.unused def forward( self, node_features: Tensor, edge_features: Tensor, graph: Union[DGLGraph, List[DGLGraph], CuGraphCSC], ) -> Tensor: for segment_start, segment_end in self.checkpoint_segments: edge_features, node_features = self.checkpoint_fn( self.run_function(segment_start, segment_end), node_features, edge_features, graph, use_reentrant=False, preserve_rng_state=False, ) return node_features