import torch import torch.nn as nn import numpy as np from timm.layers import trunc_normal_ from einops import rearrange, repeat from onescience.modules.mlp.MLP import StandardMLP from onescience.modules.transformer.Transolver_block import Transolver_block class Transolver3D(nn.Module): """ Transolver3D 模型。 该模型专为处理三维物理场问题(如 CFD)而设计。它利用 TransolverBlock 堆叠而成的深层网络来捕捉复杂的物理依赖关系。 模型首先通过一个预处理 MLP 将输入的物理状态(和可选的统一位置编码)映射到隐空间,然后经过多层 Transolver Block 进行特征提取和交互, 最后输出预测的物理场。 Args: space_dim (int): 空间维度(例如 1, 2, 3)。默认值: 1。 n_layers (int): Transolver Block 的层数。默认值: 5。 n_hidden (int): 隐藏层特征维度。默认值: 256。 dropout (float): Dropout 概率。默认值: 0。 n_head (int): 注意力头数。默认值: 8。 act (str): 激活函数类型。默认值: 'gelu'。 mlp_ratio (float): MLP 膨胀比率。默认值: 1。 fun_dim (int): 输入物理场的特征维度。默认值: 1。 out_dim (int): 输出特征维度。默认值: 1。 slice_num (int): 物理注意力中的切片数量。默认值: 32。 ref (int): 统一位置编码的参考网格分辨率。默认值: 8。 unified_pos (bool): 是否使用统一位置编码。默认值: False。 形状: 输入 data: 包含 x (物理状态) 和 pos (坐标) 的数据对象。 输出: (N, out_dim),预测的物理场。 """ def __init__(self, space_dim=1, n_layers=5, n_hidden=256, dropout=0, n_head=8, act='gelu', mlp_ratio=1, fun_dim=1, out_dim=1, slice_num=32, ref=8, unified_pos=False ): super(Transolver3D, self).__init__() self.__name__ = 'Transolver3D' self.ref = ref self.unified_pos = unified_pos if self.unified_pos: input_dim = fun_dim + self.ref * self.ref * self.ref else: input_dim = fun_dim + space_dim self.preprocess = StandardMLP( input_dim=input_dim, hidden_dims=[n_hidden * 2], output_dim=n_hidden, activation=act, use_bias=True, use_skip_connection=False ) self.n_hidden = n_hidden self.space_dim = space_dim self.blocks = nn.ModuleList([ Transolver_block( num_heads=n_head, hidden_dim=n_hidden, dropout=dropout, act=act, mlp_ratio=mlp_ratio, out_dim=out_dim, slice_num=slice_num, last_layer=(_ == n_layers - 1), geotype='unstructured' ) for _ in range(n_layers) ]) self.initialize_weights() self.placeholder = nn.Parameter((1 / (n_hidden)) * torch.rand(n_hidden, dtype=torch.float)) def initialize_weights(self): self.apply(self._init_weights) def _init_weights(self, m): if isinstance(m, nn.Linear): trunc_normal_(m.weight, std=0.02) if isinstance(m, nn.Linear) and m.bias is not None: nn.init.constant_(m.bias, 0) elif isinstance(m, (nn.LayerNorm, nn.BatchNorm1d)): nn.init.constant_(m.bias, 0) nn.init.constant_(m.weight, 1.0) def get_grid(self, my_pos): # my_pos 1 N 3 batchsize = my_pos.shape[0] gridx = torch.tensor(np.linspace(-1.5, 1.5, self.ref), dtype=torch.float) gridx = gridx.reshape(1, self.ref, 1, 1, 1).repeat([batchsize, 1, self.ref, self.ref, 1]) gridy = torch.tensor(np.linspace(0, 2, self.ref), dtype=torch.float) gridy = gridy.reshape(1, 1, self.ref, 1, 1).repeat([batchsize, self.ref, 1, self.ref, 1]) gridz = torch.tensor(np.linspace(-4, 4, self.ref), dtype=torch.float) gridz = gridz.reshape(1, 1, 1, self.ref, 1).repeat([batchsize, self.ref, self.ref, 1, 1]) grid_ref = torch.cat((gridx, gridy, gridz), dim=-1).to(my_pos.device).reshape(batchsize, self.ref ** 3, 3) # B 4 4 4 3 pos = torch.sqrt( torch.sum((my_pos[:, :, None, :] - grid_ref[:, None, :, :]) ** 2, dim=-1)). \ reshape(batchsize, my_pos.shape[1], self.ref * self.ref * self.ref).contiguous() return pos def forward(self, data): cfd_data = data x, fx, T = cfd_data.x, None, None x = x[None, :, :] # [1, N, C] if self.unified_pos: new_pos = self.get_grid(cfd_data.pos[None, :, :]) x = torch.cat((x, new_pos), dim=-1) if fx is not None: fx = torch.cat((x, fx), -1) fx = self.preprocess(fx) else: fx = self.preprocess(x) fx = fx + self.placeholder[None, None, :] for block in self.blocks: fx = block(fx) return fx[0]