import torch import torch.nn as nn from timm.layers import trunc_normal_ from onescience.modules.mlp.MLP import StandardMLP from onescience.modules.transformer.orthogonal_neural_block import OrthogonalNeuralBlock from onescience.modules.embedding import timestep_embedding, unified_pos_embedding class Model(nn.Module): """ Orthogonal Neural Operator (ONO) 模型。 """ def __init__(self, args, device): super(Model, self).__init__() self.__name__ = "ONO" self.args = args # Embedding & Preprocessing if args.unified_pos and args.geotype != "unstructured": self.pos = unified_pos_embedding(args.shapelist, args.ref, device=device) dim_x = args.ref ** len(args.shapelist) dim_z = args.fun_dim + args.ref ** len(args.shapelist) else: dim_x = args.fun_dim + args.space_dim dim_z = args.fun_dim + args.space_dim self.preprocess_x = StandardMLP( input_dim=dim_x, output_dim=args.n_hidden, hidden_dims=[args.n_hidden * 2], activation=args.act, use_bias=True ) self.preprocess_z = StandardMLP( input_dim=dim_z, output_dim=args.n_hidden, hidden_dims=[args.n_hidden * 2], activation=args.act, use_bias=True ) if args.time_input: self.time_fc = nn.Sequential( nn.Linear(args.n_hidden, args.n_hidden), nn.SiLU(), nn.Linear(args.n_hidden, args.n_hidden), ) # ONO Blocks self.blocks = nn.ModuleList([ OrthogonalNeuralBlock( num_heads=args.n_heads, hidden_dim=args.n_hidden, dropout=args.dropout, act=args.act, attn_type=args.attn_type, mlp_ratio=args.mlp_ratio, last_layer=(_ == args.n_layers - 1), psi_dim=args.psi_dim, out_dim=args.out_dim, ) for _ in range(args.n_layers) ]) self.placeholder = nn.Parameter( (1 / (args.n_hidden)) * torch.rand(args.n_hidden, dtype=torch.float) ) self.initialize_weights() 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 forward(self, x, fx, T=None, geo=None): if self.args.unified_pos: x = self.pos.repeat(x.shape[0], 1, 1) if fx is not None: x = torch.cat((x, fx), -1) fx = self.preprocess_z(x) x = self.preprocess_x(x) else: fx = self.preprocess_z(x) x = self.preprocess_x(x) fx = fx + self.placeholder[None, None, :] if T is not None: Time_emb = timestep_embedding(T, self.args.n_hidden) Time_emb = self.time_fc(Time_emb) if Time_emb.ndim == 2: Time_emb = Time_emb.unsqueeze(1) fx = fx + Time_emb for block in self.blocks: x, fx = block(x, fx) return fx