from __future__ import annotations import json import random from pathlib import Path import numpy as np import torch import trackio from model import TuringSurrogate, parameter_count from physics import gray_scott_step, initial_state from PIL import Image from safetensors.torch import save_file from torch.nn import functional as F from torch.utils.data import DataLoader, TensorDataset PROJECT_DIR = Path(__file__).resolve().parent DATA_DIR = PROJECT_DIR / "data" ARTIFACT_DIR = PROJECT_DIR / "artifacts" / "turing-neural-field" def seed_everything(seed: int) -> None: random.seed(seed) np.random.seed(seed) torch.manual_seed(seed) def load_data() -> dict[str, torch.Tensor]: arrays = np.load(DATA_DIR / "gray_scott_trajectories.npz") return { key: torch.from_numpy(arrays[key]) for key in ["states", "next_states", "feeds", "kills", "trajectory_ids"] } @torch.inference_mode() def one_step_metrics( model: TuringSurrogate, state: torch.Tensor, target: torch.Tensor, feed: torch.Tensor, kill: torch.Tensor, ) -> dict: model.eval() predictions = [] for start in range(0, len(state), 64): predictions.append( model( state[start : start + 64], feed[start : start + 64], kill[start : start + 64], ) ) prediction = torch.cat(predictions) model_mse = F.mse_loss(prediction, target).item() persistence_mse = F.mse_loss(state, target).item() return { "model_mse": model_mse, "persistence_mse": persistence_mse, "improvement_percent": 100 * (persistence_mse - model_mse) / persistence_mse, } @torch.inference_mode() def rollout( model: TuringSurrogate, steps: int = 120, ) -> tuple[dict, list[torch.Tensor], list[torch.Tensor]]: feed = torch.tensor([0.042]) kill = torch.tensor([0.061]) physics_state = initial_state(1, 32, seed=4096) neural_state = physics_state.clone() physics_frames = [physics_state.clone()] neural_frames = [neural_state.clone()] model.eval() for step in range(1, steps + 1): physics_state = gray_scott_step(physics_state, feed, kill) neural_state = model(neural_state, feed, kill) if step % 5 == 0: physics_frames.append(physics_state.clone()) neural_frames.append(neural_state.clone()) field_mse = F.mse_loss(neural_state, physics_state).item() physics_v = physics_state[:, 1] neural_v = neural_state[:, 1] centered_physics = physics_v - physics_v.mean() centered_neural = neural_v - neural_v.mean() correlation = float( (centered_physics * centered_neural).sum() / ( torch.sqrt((centered_physics.square()).sum()) * torch.sqrt((centered_neural.square()).sum()) + 1e-9 ) ) metrics = { "steps": steps, "final_field_mse": field_mse, "v_field_correlation": correlation, "physics_v_mean": float(physics_v.mean()), "neural_v_mean": float(neural_v.mean()), "physics_v_spatial_std": float(physics_v.std()), "neural_v_spatial_std": float(neural_v.std()), } return metrics, physics_frames, neural_frames def field_image(state: torch.Tensor) -> np.ndarray: v = state[0, 1].cpu().numpy() normalized = np.clip(v / max(0.05, float(v.max())), 0, 1) red = np.clip(normalized * 70, 0, 255) green = np.clip(normalized * 210, 0, 255) blue = np.clip(30 + normalized * 225, 0, 255) return np.stack([red, green, blue], axis=2).astype(np.uint8) def save_comparison_gif( physics_frames: list[torch.Tensor], neural_frames: list[torch.Tensor], path: Path, ) -> None: images = [] for physics_state, neural_state in zip( physics_frames, neural_frames, strict=True, ): physics_image = field_image(physics_state) neural_image = field_image(neural_state) separator = np.full((32, 2, 3), 245, dtype=np.uint8) combined = np.concatenate([physics_image, separator, neural_image], axis=1) images.append( Image.fromarray(combined).resize((1056, 512), Image.Resampling.NEAREST) ) images[0].save( path, save_all=True, append_images=images[1:], duration=120, loop=0, ) images[-1].save(path.with_name("final_comparison.png")) def main() -> None: seed_everything(2040) data = load_data() train_mask = data["trajectory_ids"] < 28 validation_mask = (data["trajectory_ids"] >= 28) & (data["trajectory_ids"] < 32) test_mask = data["trajectory_ids"] >= 32 train_dataset = TensorDataset( data["states"][train_mask], data["next_states"][train_mask], data["feeds"][train_mask], data["kills"][train_mask], ) loader = DataLoader( train_dataset, batch_size=32, shuffle=True, generator=torch.Generator().manual_seed(2040), ) model = TuringSurrogate() optimizer = torch.optim.AdamW(model.parameters(), lr=0.0015, weight_decay=0.001) epochs = 55 scheduler = torch.optim.lr_scheduler.CosineAnnealingLR(optimizer, T_max=epochs) best_validation_mse = float("inf") best_epoch = 0 best_state = None trackio.init( project="turing-neural-field", name="gray-scott-surrogate-v1", config={ "parameters": parameter_count(model), "train_trajectories": 28, "validation_trajectories": 4, "test_trajectories": 4, "epochs": epochs, }, ) for epoch in range(1, epochs + 1): model.train() losses = [] for state, target, feed, kill in loader: prediction = model(state, feed, kill) loss = F.mse_loss(prediction, target) * 10_000 optimizer.zero_grad(set_to_none=True) loss.backward() torch.nn.utils.clip_grad_norm_(model.parameters(), 1.0) optimizer.step() losses.append(loss.item()) scheduler.step() validation = one_step_metrics( model, data["states"][validation_mask], data["next_states"][validation_mask], data["feeds"][validation_mask], data["kills"][validation_mask], ) if validation["model_mse"] < best_validation_mse: best_validation_mse = validation["model_mse"] best_epoch = epoch best_state = { key: value.detach().cpu().clone() for key, value in model.state_dict().items() } trackio.log( { "epoch": epoch, "train_scaled_mse": float(np.mean(losses)), "validation_one_step_mse": validation["model_mse"], "learning_rate": scheduler.get_last_lr()[0], } ) assert best_state is not None model.load_state_dict(best_state) test = one_step_metrics( model, data["states"][test_mask], data["next_states"][test_mask], data["feeds"][test_mask], data["kills"][test_mask], ) rollout_metrics, physics_frames, neural_frames = rollout(model) results = { "model": "Turing Neural Field", "parameters": parameter_count(model), "best_epoch": best_epoch, "test_states": int(test_mask.sum()), "one_step_test": test, "held_out_rollout": rollout_metrics, "gif_layout": "left physics simulator, right neural surrogate", } trackio.log( { "test_one_step_mse": test["model_mse"], "rollout_final_field_mse": rollout_metrics["final_field_mse"], "rollout_v_correlation": rollout_metrics["v_field_correlation"], } ) trackio.finish() ARTIFACT_DIR.mkdir(parents=True, exist_ok=True) save_file(model.state_dict(), ARTIFACT_DIR / "model.safetensors") save_comparison_gif( physics_frames, neural_frames, ARTIFACT_DIR / "physics_vs_neural.gif", ) (ARTIFACT_DIR / "evaluation.json").write_text( json.dumps(results, indent=2), encoding="utf-8", ) print(json.dumps(results, indent=2)) if __name__ == "__main__": main()