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import os |
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import torch |
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import torch.nn as nn |
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from torch.utils.data import Dataset, DataLoader |
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from timm.models.layers import trunc_normal_ |
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from einops import rearrange |
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import numpy as np |
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from typing import List, Dict, Any |
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import matplotlib.pyplot as plt |
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import json |
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import random |
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import time |
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from clean_eval import evaluate as rollout_evaluate |
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class TimeStepDataset(Dataset): |
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"""Dataset for flattened timestep training data""" |
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def __init__(self, pt_file_path: str): |
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if not os.path.exists(pt_file_path): |
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raise FileNotFoundError(f"Dataset file not found at: {pt_file_path}") |
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self.data = torch.load(pt_file_path, weights_only=False) |
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print(f"Loaded {len(self.data)} timesteps from {pt_file_path}") |
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def __len__(self) -> int: |
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return len(self.data) |
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def __getitem__(self, idx: int) -> Dict[str, Any]: |
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sample = self.data[idx] |
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return { |
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'coordinates': sample['coordinates'], |
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'node_type': sample['node_type'], |
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'current_velocities': sample['current_velocities'], |
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'target_velocities': sample['target_velocities'], |
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'meta_info': sample['meta_info'] |
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} |
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class TrajectoryDataset(Dataset): |
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"""Dataset for full trajectory evaluation data""" |
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def __init__(self, pt_file_path: str): |
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if not os.path.exists(pt_file_path): |
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raise FileNotFoundError(f"Dataset file not found at: {pt_file_path}") |
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self.trajectories = torch.load(pt_file_path, weights_only=False) |
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print(f"Loaded {len(self.trajectories)} trajectories from {pt_file_path}") |
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def __len__(self) -> int: |
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return len(self.trajectories) |
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def __getitem__(self, idx: int) -> Dict[str, Any]: |
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return self.trajectories[idx] |
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ACTIVATION = {'gelu': nn.GELU, 'tanh': nn.Tanh, 'sigmoid': nn.Sigmoid, 'relu': nn.ReLU, 'leaky_relu': nn.LeakyReLU(0.1)} |
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class MLP(nn.Module): |
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def __init__(self, n_input, n_hidden, n_output, n_layers=1, act='gelu', res=True): |
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super(MLP, self).__init__() |
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if act in ACTIVATION.keys(): |
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act = ACTIVATION[act] |
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else: |
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raise NotImplementedError |
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self.linear_pre = nn.Sequential(nn.Linear(n_input, n_hidden), act()) |
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self.linear_post = nn.Linear(n_hidden, n_output) |
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self.linears = nn.ModuleList([nn.Sequential(nn.Linear(n_hidden, n_hidden), act()) for _ in range(n_layers)]) |
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self.res = res |
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def forward(self, x): |
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x = self.linear_pre(x) |
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for i in range(len(self.linears)): |
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if self.res: |
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x = self.linears[i](x) + x |
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else: |
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x = self.linears[i](x) |
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x = self.linear_post(x) |
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return x |
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class Physics_Attention_Irregular_Mesh(nn.Module): |
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def __init__(self, dim, heads=8, dim_head=64, dropout=0., slice_num=64): |
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super().__init__() |
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inner_dim = dim_head * heads |
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self.dim_head = dim_head |
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self.heads = heads |
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self.scale = dim_head ** -0.5 |
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self.softmax = nn.Softmax(dim=-1) |
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self.dropout = nn.Dropout(dropout) |
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self.temperature = nn.Parameter(torch.ones([1, heads, 1, 1]) * 0.5) |
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self.in_project_x = nn.Linear(dim, inner_dim) |
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self.in_project_fx = nn.Linear(dim, inner_dim) |
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self.in_project_slice = nn.Linear(dim_head, slice_num) |
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torch.nn.init.orthogonal_(self.in_project_slice.weight) |
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self.to_q = nn.Linear(dim_head, dim_head, bias=False) |
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self.to_k = nn.Linear(dim_head, dim_head, bias=False) |
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self.to_v = nn.Linear(dim_head, dim_head, bias=False) |
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self.to_out = nn.Sequential(nn.Linear(inner_dim, dim), nn.Dropout(dropout)) |
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def forward(self, x): |
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B, N, C = x.shape |
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fx_mid = self.in_project_fx(x).reshape(B, N, self.heads, self.dim_head).permute(0, 2, 1, 3).contiguous() |
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x_mid = self.in_project_x(x).reshape(B, N, self.heads, self.dim_head).permute(0, 2, 1, 3).contiguous() |
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slice_weights = self.softmax(self.in_project_slice(x_mid) / self.temperature) |
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slice_norm = slice_weights.sum(2) |
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slice_token = torch.einsum("bhnc,bhng->bhgc", fx_mid, slice_weights) |
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slice_token = slice_token / ((slice_norm + 1e-5)[:, :, :, None].repeat(1, 1, 1, self.dim_head)) |
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q_slice_token = self.to_q(slice_token) |
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k_slice_token = self.to_k(slice_token) |
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v_slice_token = self.to_v(slice_token) |
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dots = torch.matmul(q_slice_token, k_slice_token.transpose(-1, -2)) * self.scale |
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attn = self.softmax(dots) |
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attn = self.dropout(attn) |
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out_slice_token = torch.matmul(attn, v_slice_token) |
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out_x = torch.einsum("bhgc,bhng->bhnc", out_slice_token, slice_weights) |
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out_x = rearrange(out_x, 'b h n d -> b n (h d)') |
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out = self.to_out(out_x) |
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return out |
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class Transolver_block(nn.Module): |
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def __init__(self, num_heads, hidden_dim, dropout, act='gelu', mlp_ratio=4, last_layer=False, out_dim=1, slice_num=32): |
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super().__init__() |
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self.last_layer = last_layer |
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self.ln_1 = nn.LayerNorm(hidden_dim) |
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self.Attn = Physics_Attention_Irregular_Mesh(hidden_dim, heads=num_heads, dim_head=hidden_dim // num_heads, dropout=dropout, slice_num=slice_num) |
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self.ln_2 = nn.LayerNorm(hidden_dim) |
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self.mlp = MLP(hidden_dim, hidden_dim * mlp_ratio, hidden_dim, n_layers=0, res=False, act=act) |
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if self.last_layer: |
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self.ln_3 = nn.LayerNorm(hidden_dim) |
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self.mlp2 = nn.Linear(hidden_dim, out_dim) |
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def forward(self, fx): |
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fx2 = self.Attn(self.ln_1(fx)) + fx |
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fx = self.mlp(self.ln_2(fx2)) + fx2 |
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if self.last_layer: |
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return self.mlp2(self.ln_3(fx)) |
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return fx |
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class Model(nn.Module): |
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def __init__(self, in_dim=13, out_dim=3, n_layers=8, n_hidden=256, dropout=0, n_head=8, act='gelu', mlp_ratio=2, slice_num=32): |
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super(Model, self).__init__() |
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self.preprocess = MLP(in_dim, n_hidden * 2, n_hidden, n_layers=0, res=False, act=act) |
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self.n_hidden = n_hidden |
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self.blocks = nn.ModuleList([Transolver_block(num_heads=n_head, hidden_dim=n_hidden, dropout=dropout, |
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act=act, mlp_ratio=mlp_ratio, |
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out_dim=out_dim, |
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slice_num=slice_num, |
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last_layer=(_ == n_layers - 1)) |
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for _ in range(n_layers)]) |
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self.initialize_weights() |
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self.placeholder = nn.Parameter((1 / n_hidden) * torch.rand(n_hidden, dtype=torch.float)) |
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def initialize_weights(self): |
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self.apply(self._init_weights) |
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def _init_weights(self, m): |
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if isinstance(m, nn.Linear): |
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trunc_normal_(m.weight, std=0.02) |
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if isinstance(m, nn.Linear) and m.bias is not None: |
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nn.init.constant_(m.bias, 0) |
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elif isinstance(m, (nn.LayerNorm, nn.BatchNorm1d)): |
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nn.init.constant_(m.bias, 0) |
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nn.init.constant_(m.weight, 1.0) |
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def forward(self, x): |
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fx = self.preprocess(x) |
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fx = fx + self.placeholder[None, None, :] |
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for block in self.blocks: |
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fx = block(fx) |
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return fx |
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def save_checkpoint(model, optimizer, scheduler, epoch, loss, path, norm_stats): |
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"""Save training checkpoint""" |
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checkpoint = { |
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'epoch': epoch, |
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'model_state_dict': model.state_dict(), |
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'optimizer_state_dict': optimizer.state_dict(), |
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'scheduler_state_dict': scheduler.state_dict() if scheduler else None, |
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'loss': loss, |
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'norm_stats': norm_stats |
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} |
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torch.save(checkpoint, path) |
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print(f"Checkpoint saved: {path}") |
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def load_checkpoint(model, optimizer, scheduler, path): |
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"""Load training checkpoint""" |
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checkpoint = torch.load(path, map_location='cpu') |
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model.load_state_dict(checkpoint['model_state_dict']) |
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optimizer.load_state_dict(checkpoint['optimizer_state_dict']) |
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if scheduler and checkpoint.get('scheduler_state_dict'): |
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scheduler.load_state_dict(checkpoint['scheduler_state_dict']) |
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norm_stats = checkpoint.get('norm_stats', None) |
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if norm_stats is None: |
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print("Warning: Normalization stats not found in checkpoint.") |
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return checkpoint['epoch'], checkpoint['loss'], norm_stats |
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def create_wall_mask(node_type): |
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"""Create mask to ignore wall nodes during loss calculation""" |
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wall_class_index = 5 |
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node_class_indices = torch.argmax(node_type, dim=-1) |
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mask = (node_class_indices != wall_class_index).float().unsqueeze(-1) |
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return mask |
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def evaluate_rollout(model, trajectory_loader, device, norm_stats): |
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"""Run rollout evaluation on full trajectories""" |
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model.eval() |
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results = [] |
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print(f"Starting rollout evaluation on {len(trajectory_loader)} trajectories...") |
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with torch.no_grad(): |
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for i, trajectory in enumerate(trajectory_loader): |
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try: |
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print(f"\nProcessing trajectory {i+1}/{len(trajectory_loader)}") |
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single_trajectory = {} |
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for key, value in trajectory.items(): |
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if key != 'meta_info': |
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single_trajectory[key] = value.squeeze(0) |
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else: |
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single_trajectory[key] = {} |
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for meta_key, meta_value in value.items(): |
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if isinstance(meta_value, (list, tuple)): |
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single_trajectory[key][meta_key] = meta_value[0] |
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elif isinstance(meta_value, dict): |
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single_trajectory[key][meta_key] = {} |
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for nested_key, nested_value in meta_value.items(): |
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if isinstance(nested_value, (list, tuple)): |
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single_trajectory[key][meta_key][nested_key] = nested_value[0] |
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elif torch.is_tensor(nested_value) and nested_value.numel() > 1: |
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single_trajectory[key][meta_key][nested_key] = nested_value[0] |
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else: |
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single_trajectory[key][meta_key][nested_key] = nested_value |
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elif torch.is_tensor(meta_value) and meta_value.numel() > 1: |
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single_trajectory[key][meta_key] = meta_value[0] |
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else: |
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single_trajectory[key][meta_key] = meta_value |
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_, traj_result = rollout_evaluate(model, single_trajectory, norm_stats) |
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results.append(traj_result) |
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print(f"Successfully processed trajectory {i+1}") |
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except Exception as e: |
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print(f"Error processing trajectory {i+1}: {str(e)}") |
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print(f"Trajectory data shapes:") |
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for key, value in trajectory.items(): |
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if hasattr(value, 'shape'): |
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print(f" {key}: {value.shape}") |
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else: |
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print(f" {key}: {type(value)} - {value}") |
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raise e |
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print(f"Completed rollout evaluation on {len(results)} trajectories") |
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return results |
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def main(): |
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script_start_time = time.time() |
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preprocessed_dir = r"/home/gd_user1/AnK/project_PINN/cleanroom/rawdataset" |
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base_filename = "final_data_timestep_data" |
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output_dir = r"/home/gd_user1/AnK/project_PINN/cleanroom/second_output/output_2" |
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train_pt_path = os.path.join(preprocessed_dir, f"{base_filename}_train.pt") |
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val_pt_path = os.path.join(preprocessed_dir, f"{base_filename}_test.pt") |
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os.makedirs(output_dir, exist_ok=True) |
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hparams = { |
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'lr': 0.0005, 'batch_size': 1, 'nb_epochs': 400, |
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'in_dim': 13, |
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'out_dim': 3, 'n_hidden': 256, 'n_layers': 6, 'n_head': 8, 'slice_num': 32, |
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'checkpoint_freq': 10, 'eval_freq': 10 |
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} |
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device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') |
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print(f"Using device: {device}") |
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if torch.cuda.is_available(): |
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print(f"GPU: {torch.cuda.get_device_name(0)}") |
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print(f"CUDA version: {torch.version.cuda}") |
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torch.manual_seed(42) |
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random.seed(42) |
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np.random.seed(42) |
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print("Loading datasets...") |
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train_dataset = TimeStepDataset(train_pt_path) |
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val_timestep_dataset = TimeStepDataset(val_pt_path) |
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test_trajectory_dataset = TrajectoryDataset(val_pt_path) |
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train_loader = DataLoader(train_dataset, batch_size=hparams['batch_size'], shuffle=True) |
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val_timestep_loader = DataLoader(val_timestep_dataset, batch_size=hparams['batch_size'], shuffle=False) |
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test_trajectory_loader = DataLoader(test_trajectory_dataset, batch_size=1, shuffle=False) |
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def compute_normalization_stats(train_dataset): |
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"""Compute normalization statistics from training dataset""" |
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coords_list = [] |
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vel_list = [] |
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inlet_vel_list = [] |
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print("Computing normalization statistics from training data...") |
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for sample in train_dataset: |
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coords_list.append(sample['coordinates']) |
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vel_list.append(sample['current_velocities']) |
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inlet_vel = sample['meta_info']['velocity'] |
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if torch.is_tensor(inlet_vel): |
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inlet_vel_list.append(inlet_vel.item()) |
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else: |
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inlet_vel_list.append(float(inlet_vel)) |
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coords_all = torch.stack(coords_list) |
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vel_all = torch.stack(vel_list) |
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inlet_vel_all = torch.tensor(inlet_vel_list) |
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stats = { |
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'coords_mean': coords_all.mean(dim=[0, 1]), |
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'coords_std': coords_all.std(dim=[0, 1]), |
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'vel_mean': vel_all.mean(dim=[0, 1]), |
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'vel_std': vel_all.std(dim=[0, 1]), |
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'inlet_vel_mean': inlet_vel_all.mean(), |
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'inlet_vel_std': inlet_vel_all.std() |
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} |
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print(f"Computed stats - Coords mean: {stats['coords_mean']}, std: {stats['coords_std']}") |
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print(f"Velocities mean: {stats['vel_mean']}, std: {stats['vel_std']}") |
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print(f"Inlet vel mean: {stats['inlet_vel_mean']:.6f}, std: {stats['inlet_vel_std']:.6f}") |
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return stats |
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norm_stats = compute_normalization_stats(train_dataset) |
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coords_mean = norm_stats['coords_mean'].to(device) |
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coords_std = norm_stats['coords_std'].to(device) |
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vel_mean = norm_stats['vel_mean'].to(device) |
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vel_std = norm_stats['vel_std'].to(device) |
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inlet_vel_mean = norm_stats['inlet_vel_mean'].to(device) |
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inlet_vel_std = norm_stats['inlet_vel_std'].to(device) |
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epsilon = 1e-8 |
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model = Model(in_dim=hparams['in_dim'], out_dim=hparams['out_dim'], |
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n_hidden=hparams['n_hidden'], n_layers=hparams['n_layers'], |
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n_head=hparams['n_head'], slice_num=hparams['slice_num']).to(device) |
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optimizer = torch.optim.Adam(model.parameters(), lr=hparams['lr']) |
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scheduler = torch.optim.lr_scheduler.StepLR(optimizer, step_size=50, gamma=0.9) |
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criterion = nn.MSELoss() |
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start_epoch = 0 |
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best_val_loss = float('inf') |
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latest_checkpoint_path = os.path.join(output_dir, 'checkpoint_latest.pth') |
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if os.path.exists(latest_checkpoint_path): |
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print(f"Found existing checkpoint: {latest_checkpoint_path}") |
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try: |
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start_epoch, last_loss, loaded_norm_stats = load_checkpoint( |
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model, optimizer, scheduler, latest_checkpoint_path |
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) |
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if loaded_norm_stats is not None: |
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norm_stats = loaded_norm_stats |
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coords_mean = norm_stats['coords_mean'].to(device) |
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coords_std = norm_stats['coords_std'].to(device) |
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vel_mean = norm_stats['vel_mean'].to(device) |
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vel_std = norm_stats['vel_std'].to(device) |
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inlet_vel_mean = norm_stats['inlet_vel_mean'].to(device) |
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inlet_vel_std = norm_stats['inlet_vel_std'].to(device) |
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print("Loaded normalization statistics from checkpoint.") |
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print(f"Resuming training from epoch {start_epoch}") |
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best_val_loss = last_loss |
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except Exception as e: |
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print(f"Error loading checkpoint: {e}") |
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print("Starting fresh training...") |
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start_epoch = 0 |
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best_val_loss = float('inf') |
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print(f"Starting training from epoch {start_epoch} to {hparams['nb_epochs']}") |
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print("="*60) |
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train_loss_history = [] |
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val_loss_history = [] |
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lr_history = [] |
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val_epochs = [] |
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for epoch in range(start_epoch, hparams['nb_epochs']): |
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epoch_start_time = time.time() |
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model.train() |
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total_train_loss = 0.0 |
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for batch_idx, batch in enumerate(train_loader): |
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coordinates = batch['coordinates'].to(device) |
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node_type = batch['node_type'].to(device) |
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current_velocities = batch['current_velocities'].to(device) |
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target_velocities = batch['target_velocities'].to(device) |
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inlet_velocities = batch['meta_info']['velocity'] |
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if torch.is_tensor(inlet_velocities): |
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inlet_vel_tensor = inlet_velocities.clone().detach().float().to(device) |
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else: |
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inlet_vel_tensor = torch.tensor(inlet_velocities, dtype=torch.float32).to(device) |
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norm_coords = (coordinates - coords_mean) / (coords_std + epsilon) |
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norm_current_vel = (current_velocities - vel_mean) / (vel_std + epsilon) |
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norm_target_vel = (target_velocities - vel_mean) / (vel_std + epsilon) |
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norm_inlet_vel = (inlet_vel_tensor - inlet_vel_mean) / (inlet_vel_std + epsilon) |
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batch_size, num_nodes, _ = coordinates.shape |
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inlet_vel_feature = norm_inlet_vel.view(batch_size, 1, 1).expand(batch_size, num_nodes, 1) |
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input_features = torch.cat([norm_coords, node_type, norm_current_vel, inlet_vel_feature], dim=-1) |
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optimizer.zero_grad() |
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predicted_normalized_velocities = model(input_features) |
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mask = create_wall_mask(node_type) |
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loss = criterion(predicted_normalized_velocities * mask, norm_target_vel * mask) |
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loss.backward() |
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optimizer.step() |
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total_train_loss += loss.item() |
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if batch_idx % 50 == 0: |
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print(f"Epoch {epoch+1}/{hparams['nb_epochs']} | Batch {batch_idx+1}/{len(train_loader)} | Loss: {loss.item():.6f}") |
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scheduler.step() |
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lr_history.append(optimizer.param_groups[0]['lr']) |
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epoch_time = time.time() - epoch_start_time |
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avg_train_loss = total_train_loss / len(train_loader) |
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train_loss_history.append(avg_train_loss) |
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print(f"Epoch {epoch+1}/{hparams['nb_epochs']} completed | Avg Train Loss: {avg_train_loss:.6f} | Time: {epoch_time:.2f}s") |
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if (epoch + 1) % hparams['eval_freq'] == 0 or epoch == hparams['nb_epochs'] - 1: |
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print(f"Epoch {epoch+1}/{hparams['nb_epochs']} | Train Loss: {avg_train_loss:.6f}") |
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print(" Running rollout evaluation...") |
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rollout_results = evaluate_rollout(model, test_trajectory_loader, device, norm_stats) |
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total_rollout_mse = 0.0 |
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for result in rollout_results: |
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pred_traj = result['predicted_trajectory'].to(device) |
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gt_traj = result['ground_truth_trajectory'].to(device) |
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node_type = result['node_type'].to(device) |
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mask = create_wall_mask(node_type).unsqueeze(0) |
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loss = criterion(pred_traj * mask, gt_traj * mask) |
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total_rollout_mse += loss.item() |
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avg_rollout_mse = total_rollout_mse / len(rollout_results) |
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val_loss = avg_rollout_mse |
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val_loss_history.append(val_loss) |
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val_epochs.append(epoch + 1) |
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print(f" Validation Rollout MSE: {val_loss:.6f}") |
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rollout_path = os.path.join(output_dir, f"rollout_results_epoch_{epoch+1}.npy") |
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np.save(rollout_path, rollout_results, allow_pickle=True) |
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print(f" -> Saved rollout results to {rollout_path}") |
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if val_loss < best_val_loss: |
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best_val_loss = val_loss |
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best_model_path = os.path.join(output_dir, 'best_model.pth') |
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torch.save(model.state_dict(), best_model_path) |
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print(f" -> New best model saved with validation loss: {best_val_loss:.6f}") |
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if (epoch + 1) % hparams['checkpoint_freq'] == 0: |
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checkpoint_loss = val_loss if 'val_loss' in locals() else avg_train_loss |
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checkpoint_path = os.path.join(output_dir, f'checkpoint_epoch_{epoch+1}.pth') |
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save_checkpoint(model, optimizer, scheduler, epoch + 1, checkpoint_loss, checkpoint_path, norm_stats) |
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save_checkpoint(model, optimizer, scheduler, hparams['nb_epochs'], best_val_loss, |
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os.path.join(output_dir, 'checkpoint_latest.pth'), norm_stats) |
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print("="*60) |
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print("Training complete.") |
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print(f"Best validation loss: {best_val_loss:.6f}") |
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plt.figure(figsize=(10, 5)) |
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plt.plot(train_loss_history, label='Training Loss') |
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plt.plot(val_epochs, val_loss_history, 'o-', label='Validation Loss') |
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plt.title('Training and Validation Loss Over Epochs') |
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plt.xlabel('Epoch') |
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|
plt.ylabel('Loss (MSE)') |
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plt.legend() |
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|
plt.grid(True) |
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plt.savefig(os.path.join(output_dir, 'training_loss_plot.png')) |
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print(f"Loss plot saved to {os.path.join(output_dir, 'training_loss_plot.png')}") |
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loss_data = { |
|
|
'train_loss_history': train_loss_history, |
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|
'val_loss_history': val_loss_history, |
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|
'val_epochs': val_epochs, |
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|
'lr_history': lr_history, |
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|
'best_val_loss': best_val_loss |
|
|
} |
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|
with open(os.path.join(output_dir, 'loss_history.json'), 'w') as f: |
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|
json.dump(loss_data, f, indent=4) |
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|
print(f"Loss history saved to {os.path.join(output_dir, 'loss_history.json')}") |
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|
script_end_time = time.time() |
|
|
elapsed_time_seconds = script_end_time - script_start_time |
|
|
print("="*60) |
|
|
print(f"Total script execution time: {elapsed_time_seconds / 60:.2f} minutes ({elapsed_time_seconds:.2f} seconds)") |
|
|
if __name__ == '__main__': |
|
|
main() |
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