# ignore_header_test # ruff: noqa: E402 """""" """ Transolver model. This code was modified from, https://github.com/thuml/Transolver The following license is provided from their source, MIT License Copyright (c) 2024 THUML @ Tsinghua University Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. """ from dataclasses import dataclass import numpy as np import torch import torch.nn as nn try: import transformer_engine.pytorch as te TE_AVAILABLE = True except ImportError: TE_AVAILABLE = False import physicsnemo # noqa: F401 for docs from ..meta import ModelMetaData from ..module import Module from .Embedding import timestep_embedding # from .Physics_Attention import Physics_Attention_Structured_Mesh_2D from .Physics_Attention import ( PhysicsAttentionIrregularMesh, PhysicsAttentionStructuredMesh2D, PhysicsAttentionStructuredMesh3D, ) ACTIVATION = { "gelu": nn.GELU, "tanh": nn.Tanh, "sigmoid": nn.Sigmoid, "relu": nn.ReLU, "leaky_relu": nn.LeakyReLU(0.1), "softplus": nn.Softplus, "ELU": nn.ELU, "silu": nn.SiLU, } class MLP(nn.Module): def __init__( self, n_input, n_hidden, n_output, n_layers=1, act="gelu", res=True, use_te=True ): super(MLP, self).__init__() if act in ACTIVATION.keys(): act = ACTIVATION[act] else: raise NotImplementedError self.n_input = n_input self.n_hidden = n_hidden self.n_output = n_output self.n_layers = n_layers self.res = res self.act = act() linear_layer = nn.Linear if not use_te else te.Linear self.linear_pre = linear_layer(n_input, n_hidden) self.linear_post = linear_layer(n_hidden, n_output) self.linears = nn.ModuleList( [ nn.Sequential(linear_layer(n_hidden, n_hidden), act()) for _ in range(n_layers) ] ) def forward(self, x): x = self.act(self.linear_pre(x)) for i in range(self.n_layers): if self.res: x = self.linears[i](x) + x else: x = self.linears[i](x) x = self.linear_post(x) return x class Transolver_block(nn.Module): """Transformer encoder block, replacing standard attention with physics attention.""" def __init__( self, num_heads: int, hidden_dim: int, dropout: float, act="gelu", mlp_ratio=4, last_layer=False, out_dim=1, slice_num=32, spatial_shape: tuple[int, ...] | None = None, use_te=True, ): super().__init__() if use_te and not TE_AVAILABLE: raise ImportError( "Transformer Engine is not installed. Please install it with `pip install transformer-engine`." ) self.last_layer = last_layer if use_te: self.ln_1 = te.LayerNorm(hidden_dim) else: self.ln_1 = nn.LayerNorm(hidden_dim) if spatial_shape is None: self.Attn = PhysicsAttentionIrregularMesh( hidden_dim, heads=num_heads, dim_head=hidden_dim // num_heads, dropout=dropout, slice_num=slice_num, use_te=use_te, ) else: if len(spatial_shape) == 2: self.Attn = PhysicsAttentionStructuredMesh2D( hidden_dim, spatial_shape=spatial_shape, heads=num_heads, dim_head=hidden_dim // num_heads, dropout=dropout, slice_num=slice_num, use_te=use_te, ) elif len(spatial_shape) == 3: self.Attn = PhysicsAttentionStructuredMesh3D( hidden_dim, spatial_shape=spatial_shape, heads=num_heads, dim_head=hidden_dim // num_heads, dropout=dropout, slice_num=slice_num, use_te=use_te, ) else: raise Exception( f"Unexpected length of spatial shape encountered in Transolver_block: {len(spatial_shape)}" ) if use_te: self.ln_mlp1 = te.LayerNormMLP( hidden_size=hidden_dim, ffn_hidden_size=hidden_dim * mlp_ratio, ) else: self.ln_mlp1 = nn.Sequential( nn.LayerNorm(hidden_dim), MLP( hidden_dim, hidden_dim * mlp_ratio, hidden_dim, n_layers=0, res=False, act=act, use_te=False, ), ) if self.last_layer: if use_te: self.ln_mlp2 = te.LayerNormLinear( in_features=hidden_dim, out_features=out_dim ) else: self.ln_mlp2 = nn.Sequential( nn.LayerNorm(hidden_dim), nn.Linear(hidden_dim, out_dim), ) def forward(self, fx): fx = self.Attn(self.ln_1(fx)) + fx fx = self.ln_mlp1(fx) + fx if self.last_layer: return self.ln_mlp2(fx) else: return fx @dataclass class MetaData(ModelMetaData): name: str = "Transolver" # Optimization jit: bool = False cuda_graphs: bool = False amp: bool = True # Inference onnx_cpu: bool = False # No FFT op on CPU onnx_gpu: bool = True onnx_runtime: bool = True # Physics informed var_dim: int = 1 func_torch: bool = False auto_grad: bool = False class Transolver(Module): """ Transolver model, adapted from original transolver code. Transolver is an adaptation of the transformer architecture, with a physics-attention mechanism replacing the standard attention mechanism. For more architecture details, see: https://arxiv.org/pdf/2402.02366 and https://arxiv.org/pdf/2502.02414 Transolver can work on structured or unstructured data points as a model construction choice: - unstructured data (like a mesh) should provide some sort of positional encoding to accompany inputs - structured data (2D and 3D grids) can provide positional encodings optionally When constructing Transolver, you can choose to use "unified position" or not. If you select "unified position" (`unified_pos=True`), then If using structured data, pass the structured shape as a tuple in the model constructor. Length 2 tuples are assumed to be image-like, length 3 tuples are assumed to be 3D voxel like. Other structured shape sizes are not supported. Passing a structured_shape of None assumes irregular data. Output shape will have the same spatial shape as the input shape, with potentially more features Also can support Transolver++ implementation. When using the distributed algorithm of Transolver++, use PhysicsNeMo's ShardTensor implementation to support automatic domain parallelism and 2D parallelization (data parallel + domain parallel, for example). Note ---- Parameters ---------- functional_dim : int The dimension of the input values, not including any embeddings. No Default. Input will be concatenated with embeddings or unified position before processing with PhysicsAttention blocks. Originally known as "fun_dim" out_dim : int The dimension of the output of the model. This is a mandatory parameter. embedding_dim : int | None The spatial dimension of the input data embeddings. Should include not just position but all computed embedding features. Default is None, but if `unified_pos=False` this is a mandatory parameter. Originally named "space_dim" n_layers : int The number of transformer PhysicsAttention layers in the model. Default of 4. n_hidden : int The hidden dimension of the transformer. Default of 256. Projection is made from the input data + embeddings in the early preprocessing, before the PhysicsAttention layers. dropout : float The dropout rate, applied across the PhysicsAttention Layers. Default is 0.0 n_head : int The number of attention heads in each PhysicsAttention Layer. Default is 8. Note that the number of heads must evenly divide the `n_hidden` parameter to yield an integer head dimension. act : str The activation function, default is gelu. mlp_ratio : int The ratio of hidden dimension in the MLP, default is 4. Used in the MLPs in the PhysicsAttention Layers. slice_num : int The number of slices in the PhysicsAttention layers. Default is 32. Represents the number of learned states each layer should project inputs onto. unified_pos : bool Whether to use unified positional embeddings. Unified positions are only available for structured data (2D grids, 3D grids). They are computed once initially, and reused through training in place of embeddings. ref : int The reference dimension size when using unified positions. Default is 8. Will be used to create a linear grid in spatial dimensions to serve as spatial embeddings. If `unified_pos=False`, this value is unused. structured_shape : None | tuple(int) The shape of the latent space. If None, assumes irregular latent space. If not `None`, this parameter can only be a length-2 or length-3 tuple of ints. use_te: bool Whether to use transformer engine backend when possible. time_input : bool Whether to include time embeddings. Default is false """ def __init__( self, functional_dim: int, out_dim: int, embedding_dim: int | None = None, n_layers: int = 4, n_hidden: int = 256, dropout: float = 0.0, n_head: int = 8, act: str = "gelu", mlp_ratio: int = 4, slice_num: int = 32, unified_pos: bool = False, ref: int = 8, structured_shape: None | tuple[int] = None, use_te: bool = True, time_input: bool = False, ) -> None: super().__init__(meta=MetaData()) self.__name__ = "Transolver" self.use_te = use_te # Check that the hidden dimension and head dimensions are compatible: if not n_hidden % n_head == 0: raise ValueError( f"Transolver requires n_hidden % n_head == 0, but instead got {n_hidden % n_head}" ) # Check the shape of the data, if it's structured data: if structured_shape is not None: # Has to be 2D or 3D data: if len(structured_shape) not in [2, 3]: raise ValueError( f"Transolver can only use structured data in 2D or 3D, got {structured_shape}" ) # Ensure it's all integers > 0: if not all([s > 0 and s == int(s) for s in structured_shape]): raise ValueError( f"Transolver can only use integer shapes > 0, got {structured_shape}" ) else: # It's mandatory for unified position: if unified_pos: raise ValueError( "Transolver requires structured_shape to be passed if using unified_pos=True" ) self.structured_shape = structured_shape # If we're using the unified position, create and save the position embeddings: self.unified_pos = unified_pos if unified_pos: if structured_shape is None: raise ValueError( "Transolver can not use unified position without a structured_shape argument (got None)" ) # This ensures embedding is tracked by torch and moves to the GPU, and saves/loads self.register_buffer("embedding", self.get_grid(ref)) self.embedding_dim = ref * ref mlp_input_dimension = functional_dim + ref * ref else: self.embedding_dim = embedding_dim mlp_input_dimension = functional_dim + embedding_dim # This MLP is the initial projection onto the hidden space self.preprocess = MLP( mlp_input_dimension, n_hidden * 2, n_hidden, n_layers=0, res=False, act=act, use_te=use_te, ) self.time_input = time_input self.n_hidden = n_hidden if time_input: self.time_fc = nn.Sequential( nn.Linear(n_hidden, n_hidden), nn.SiLU(), nn.Linear(n_hidden, n_hidden) ) 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, spatial_shape=structured_shape, last_layer=(_ == n_layers - 1), use_te=use_te, ) for _ in range(n_layers) ] ) self.initialize_weights() def initialize_weights(self): self.apply(self._init_weights) def _init_weights(self, m): linear_layers = (nn.Linear,) if self.use_te: linear_layers = linear_layers + (te.Linear,) if isinstance(m, linear_layers): nn.init.trunc_normal_(m.weight, std=0.02) if isinstance(m, linear_layers) and m.bias is not None: nn.init.constant_(m.bias, 0) norm_layers = (nn.LayerNorm, nn.BatchNorm1d) if self.use_te: norm_layers = norm_layers + (te.LayerNorm,) if isinstance(m, norm_layers): nn.init.constant_(m.bias, 0) nn.init.constant_(m.weight, 1.0) def get_grid(self, ref: int, batchsize: int = 1) -> torch.Tensor: """ Generate a unified positional encoding grid for structured 2D data. Parameters ---------- ref : int The reference grid size for the unified position encoding. batchsize : int, optional The batch size for the generated grid (default is 1). Returns ------- torch.Tensor A tensor of shape (batchsize, H*W, ref*ref) containing the positional encodings, where H and W are the spatial dimensions from self.structured_shape. """ size_x, size_y = self.structured_shape gridx = torch.tensor(np.linspace(0, 1, size_x), dtype=torch.float) gridx = gridx.reshape(1, size_x, 1, 1).repeat([batchsize, 1, size_y, 1]) gridy = torch.tensor(np.linspace(0, 1, size_y), dtype=torch.float) gridy = gridy.reshape(1, 1, size_y, 1).repeat([batchsize, size_x, 1, 1]) grid = torch.cat((gridx, gridy), dim=-1) # B H W 2 gridx = torch.tensor(np.linspace(0, 1, ref), dtype=torch.float) gridx = gridx.reshape(1, ref, 1, 1).repeat([batchsize, 1, ref, 1]) gridy = torch.tensor(np.linspace(0, 1, ref), dtype=torch.float) gridy = gridy.reshape(1, 1, ref, 1).repeat([batchsize, ref, 1, 1]) grid_ref = torch.cat((gridx, gridy), dim=-1) # B H W 8 8 2 pos = ( torch.sqrt( torch.sum( (grid[:, :, :, None, None, :] - grid_ref[:, None, None, :, :, :]) ** 2, dim=-1, ) ) .reshape(batchsize, -1, ref * ref) # Flatten spatial dims .contiguous() ) return pos def forward( self, fx: torch.Tensor | None, embedding: torch.Tensor | None = None, time: torch.Tensor | None = None, ) -> torch.Tensor: """ Forward pass of the transolver model. Args: fx (torch.Tensor | None): Functional input tensor. For structured data, shape should be [B, N, C] or [B, *structure, C]. For unstructured data, shape should be [B, N, C]. Can be None if not used. embedding (torch.Tensor | None, optional): Embedding tensor. For structured data, shape should be [B, N, C] or [B, *structure, C]. For unstructured data, shape should be [B, N, C]. Defaults to None. time (torch.Tensor | None, optional): Optional time tensor. Shape and usage depend on the model configuration. Defaults to None. Returns: torch.Tensor: Output tensor with the same shape as the input. """ if self.unified_pos: # Extend the embedding to the batch size: embedding = self.embedding.repeat(fx.shape[0], 1, 1) # Reshape automatically, if necessary: if self.structured_shape is not None: unflatten_output = False if len(fx.shape) != 3: unflatten_output = True fx = fx.reshape(fx.shape[0], -1, fx.shape[-1]) if embedding is not None and len(embedding.shape) != 3: embedding = embedding.reshape( embedding.shape[0], *self.structured_shape, -1 ) else: if embedding is None: raise ValueError("Embedding is required for unstructured data") # Combine the embedding and functional input: if embedding is not None: fx = torch.cat((embedding, fx), -1) # Apply preprocessing fx = self.preprocess(fx) if time is not None: time_emb = timestep_embedding(time, self.n_hidden).repeat( 1, embedding.shape[1], 1 ) time_emb = self.time_fc(time_emb) fx = fx + time_emb for i, block in enumerate(self.blocks): fx = block(fx) if self.structured_shape is not None: if unflatten_output: fx = fx.reshape(fx.shape[0], *self.structured_shape, -1) return fx