"""Paper-aligned two-layer streamfunction model-error correction.""" from __future__ import annotations import json import math import os import random from dataclasses import asdict, dataclass from pathlib import Path from typing import Dict, Iterable, Tuple import numpy as np import torch import torch.distributed as dist import yaml from torch import Tensor, nn from torch.nn.parallel import DistributedDataParallel from torch.utils.data import DataLoader, Dataset, DistributedSampler @dataclass class QGConfig: nx: int = 40 ny: int = 20 reference_dt_minutes: int = 10 model_dt_minutes: int = 20 observation_interval_minutes: int = 120 window_batches: int = 12 diffusion: float = 0.002 truth_advection: float = 0.18 model_advection: float = 0.15 truth_coupling: float = 0.025 model_coupling: float = 0.018 truth_damping: float = 0.006 model_damping: float = 0.009 def __post_init__(self) -> None: if (self.nx, self.ny) != (40, 20): raise ValueError("The paper state grid is fixed at nx=40, ny=20") if self.model_dt_minutes != 20 or self.reference_dt_minutes != 10: raise ValueError("Paper time steps are fixed at 20 min (model) and 10 min (reference)") if self.observation_interval_minutes != 120 or self.window_batches != 12: raise ValueError("A DA window must contain 12 observation batches spaced by 2 h") @property def state_size(self) -> int: return 2 * self.ny * self.nx @property def model_steps_per_observation(self) -> int: return self.observation_interval_minutes // self.model_dt_minutes def seed_all(seed: int) -> None: random.seed(seed) np.random.seed(seed) torch.manual_seed(seed) if torch.cuda.is_available(): torch.cuda.manual_seed_all(seed) def load_yaml(path: str | Path) -> dict: with open(path, "r", encoding="utf-8") as handle: return yaml.safe_load(handle) def _fixed_y(field: Tensor) -> Tensor: field = field.clone() field[..., 0, :] = 0.0 field[..., -1, :] = 0.0 return field class TwoLayerQG(nn.Module): """Executable channel dynamics for a two-layer streamfunction state. x differences wrap periodically. y derivatives are interior centered differences and both meridional streamfunction boundaries stay fixed. """ def __init__(self, config: QGConfig, truth: bool = False): super().__init__() self.config = config self.truth = truth def tendency(self, psi: Tensor) -> Tensor: dx = 2.0 * math.pi / self.config.nx dy = 1.0 / (self.config.ny - 1) ddx = (torch.roll(psi, -1, -1) - torch.roll(psi, 1, -1)) / (2.0 * dx) ddy = torch.zeros_like(psi) ddy[..., 1:-1, :] = (psi[..., 2:, :] - psi[..., :-2, :]) / (2.0 * dy) lap = (torch.roll(psi, -1, -1) - 2.0 * psi + torch.roll(psi, 1, -1)) / dx**2 lap[..., 1:-1, :] += (psi[..., 2:, :] - 2.0 * psi[..., 1:-1, :] + psi[..., :-2, :]) / dy**2 advection = self.config.truth_advection if self.truth else self.config.model_advection coupling = self.config.truth_coupling if self.truth else self.config.model_coupling damping = self.config.truth_damping if self.truth else self.config.model_damping velocity_x = 0.35 + 0.15 * torch.tanh(-ddy) velocity_y = 0.08 * torch.tanh(ddx) other = psi.flip(1) tendency = -advection * (velocity_x * ddx + velocity_y * ddy) tendency = tendency + self.config.diffusion * lap + coupling * (other - psi) - damping * psi tendency[..., 0, :] = 0.0 tendency[..., -1, :] = 0.0 return tendency def _step(self, psi: Tensor, dt_minutes: int) -> Tensor: dt = dt_minutes / 120.0 midpoint = _fixed_y(psi + 0.5 * dt * self.tendency(psi)) return _fixed_y(psi + dt * self.tendency(midpoint)) def forward(self, psi: Tensor) -> Tensor: if self.truth: state = self._step(psi, self.config.reference_dt_minutes) return self._step(state, self.config.reference_dt_minutes) return self._step(psi, self.config.model_dt_minutes) def advance_window(self, psi: Tensor) -> Tensor: state = psi for _ in range(self.config.window_batches * self.config.model_steps_per_observation): state = self(state) return state class DModel(nn.Module): """Final paper D model: one 8-node linear hidden Dense layer.""" def __init__(self, state_size: int = 1600, hidden_size: int = 8): super().__init__() if state_size != 1600: raise ValueError("D model requires the complete 1600-component state") if hidden_size < 8: raise ValueError("The final D model hidden layer cannot be smaller than 8") self.state_size = state_size self.hidden_size = hidden_size self.input_dense = nn.Linear(state_size, hidden_size) self.output_dense = nn.Linear(hidden_size, state_size) def forward(self, psi: Tensor) -> Tensor: shape = psi.shape return self.output_dense(self.input_dense(psi.reshape(shape[0], self.state_size))).reshape(shape) class HybridSurrogate(nn.Module): def __init__(self, config: QGConfig, hidden_size: int = 8): super().__init__() self.knowledge = TwoLayerQG(config, truth=False) self.correction = DModel(config.state_size, hidden_size) def forward(self, analysis: Tensor) -> Tensor: return self.knowledge.advance_window(analysis) + self.correction(analysis) def structured_wave_fields(count: int, config: QGConfig, device: torch.device) -> Tensor: """Create smooth channel waves with periodic x and zero fixed y edges.""" x = torch.arange(config.nx, device=device) * (2.0 * math.pi / config.nx) y = torch.linspace(0.0, math.pi, config.ny, device=device) yy, xx = torch.meshgrid(y, x, indexing="ij") fields = [] for _ in range(count): layers = [] shared_phase = 2.0 * math.pi * torch.rand((), device=device) for layer in range(2): psi = torch.zeros_like(xx) for mode in range(1, 5): phase = shared_phase + 0.35 * layer + 2.0 * math.pi * torch.rand((), device=device) amplitude = (0.25 + 0.5 * torch.rand((), device=device)) / mode psi += amplitude * torch.sin((mode % 3 + 1) * yy) * torch.cos(mode * xx + phase) layers.append(psi) fields.append(_fixed_y(torch.stack(layers))) return torch.stack(fields) def _sample_observation_geometry(samples: int, batches: int, count: int, config: QGConfig) -> Tuple[Tensor, Tensor, Tensor]: layer = torch.randint(0, 2, (samples, batches, count)) x = torch.rand(samples, batches, count) * config.nx y = 1.0 + torch.rand(samples, batches, count) * (config.ny - 3) x0 = torch.floor(x).long() % config.nx y0 = torch.floor(y).long().clamp(0, config.ny - 2) x1 = (x0 + 1) % config.nx y1 = y0 + 1 indices = torch.stack((layer, y0, x0, layer, y0, x1, layer, y1, x0, layer, y1, x1), -1) indices = indices.reshape(samples, batches, count, 4, 3) wx, wy = x - torch.floor(x), y - torch.floor(y) weights = torch.stack(((1 - wx) * (1 - wy), wx * (1 - wy), (1 - wx) * wy, wx * wy), -1) locations = torch.stack((layer.float(), y, x), -1) return locations, indices, weights def bilinear_observe(states: Tensor, indices: Tensor, weights: Tensor) -> Tensor: values = [] for corner in range(4): index = indices[..., corner, :] batch = torch.arange(states.shape[0], device=states.device)[:, None, None] time = torch.arange(states.shape[1], device=states.device)[None, :, None] values.append(states[batch, time, index[..., 0], index[..., 1], index[..., 2]]) return (torch.stack(values, -1) * weights).sum(-1) @torch.no_grad() def create_dataset(path: str, samples: int, config: QGConfig, seed: int = 7, observation_count: int = 50, observation_variance: float = 0.1, analysis_gain: float = 0.35, format_version: str = "2.0") -> None: seed_all(seed) truth_model = TwoLayerQG(config, truth=True) model = TwoLayerQG(config, truth=False) start_truth = structured_wave_fields(samples, config, torch.device("cpu")) locations, indices, weights = _sample_observation_geometry(samples, config.window_batches, observation_count, config) truth_batches, state = [], start_truth for _ in range(config.window_batches): for _ in range(config.model_steps_per_observation): state = truth_model(state) truth_batches.append(state) truth_batches = torch.stack(truth_batches, 1) clean_observations = bilinear_observe(truth_batches, indices, weights) observations = clean_observations + math.sqrt(observation_variance) * torch.randn_like(clean_observations) # Executable sparse-observation analysis: sequential bilinear innovation spreading. analysis = start_truth + 0.08 * torch.randn_like(start_truth) analysis = _fixed_y(analysis) for batch in range(config.window_batches): for _ in range(config.model_steps_per_observation): analysis = model(analysis) for corner in range(4): idx = indices[:, batch, :, corner] predicted = bilinear_observe(analysis[:, None], indices[:, batch:batch + 1], weights[:, batch:batch + 1])[:, 0] innovation = observations[:, batch] - predicted for sample in range(samples): analysis[sample].index_put_(tuple(idx[sample].T), analysis_gain * weights[sample, batch, :, corner] * innovation[sample], accumulate=True) analysis = _fixed_y(analysis) next_analysis = analysis model_forecast = model.advance_window(start_truth) target_increment = next_analysis - model_forecast Path(path).parent.mkdir(parents=True, exist_ok=True) np.savez_compressed(path, analysis=start_truth.numpy(), next_analysis=next_analysis.numpy(), model_forecast=model_forecast.numpy(), target_increment=target_increment.numpy(), truth_window=truth_batches.numpy(), observations=observations.numpy(), observation_locations=locations.numpy(), observation_indices=indices.numpy(), observation_weights=weights.numpy(), observation_variance=np.array(observation_variance), window_start_utc=np.array("01:00"), model_config=np.array(json.dumps(asdict(config))), format_version=np.array(format_version)) class IncrementDataset(Dataset): def __init__(self, path: str, format_version: str): archive = np.load(path) actual = str(archive["format_version"]) if "format_version" in archive.files else None if actual != format_version: raise ValueError(f"Data format_version must be {format_version}, got {actual}") required = {"analysis", "next_analysis", "model_forecast", "target_increment", "observations", "observation_indices", "observation_weights"} if missing := required.difference(archive.files): raise ValueError(f"Dataset is missing fields: {sorted(missing)}") if archive["analysis"].shape[1:] != (2, 20, 40) or archive["observations"].shape[1:] != (12, 50): raise ValueError("Strict shapes are analysis [N,2,20,40] and observations [N,12,50]") expected = archive["next_analysis"] - archive["model_forecast"] if not np.allclose(archive["target_increment"], expected, rtol=1e-6, atol=1e-6): raise ValueError("Target must equal x_a_{k+1} - M_o(x_a_k)") self.analysis = torch.from_numpy(archive["analysis"]).float() self.target = torch.from_numpy(archive["target_increment"]).float() def __len__(self) -> int: return len(self.analysis) def __getitem__(self, index: int) -> Tuple[Tensor, Tensor]: return self.analysis[index], self.target[index] def setup_distributed() -> Tuple[int, int, int, torch.device]: world_size, rank, local_rank = (int(os.environ.get(key, default)) for key, default in (("WORLD_SIZE", "1"), ("RANK", "0"), ("LOCAL_RANK", "0"))) if world_size > 1 and not dist.is_initialized(): dist.init_process_group("nccl" if torch.cuda.is_available() else "gloo") device = torch.device("cuda", local_rank) if torch.cuda.is_available() else torch.device("cpu") if device.type == "cuda": torch.cuda.set_device(local_rank) return rank, world_size, local_rank, device def train_model(data_path: str, checkpoint_path: str, metrics_path: str, config: QGConfig, model_settings: dict, training_settings: dict) -> Dict[str, Iterable[float]]: rank, world_size, local_rank, device = setup_distributed() seed_all(training_settings["seed"] + rank) dataset = IncrementDataset(data_path, training_settings["format_version"]) sampler = DistributedSampler(dataset, shuffle=True) if world_size > 1 else None loader = DataLoader(dataset, batch_size=training_settings["batch_size"], shuffle=sampler is None, sampler=sampler) model = DModel(config.state_size, model_settings["hidden_size"]).to(device) trainable = DistributedDataParallel(model, device_ids=[local_rank] if device.type == "cuda" else None) if world_size > 1 else model history, stage_history = [], [] for stage, (epochs, learning_rate) in enumerate(zip(training_settings["stage_epochs"], training_settings["stage_learning_rates"]), 1): optimizer = torch.optim.Adam(trainable.parameters(), lr=learning_rate) for epoch in range(epochs): if sampler is not None: sampler.set_epoch(len(history)) total = 0.0 for analysis, target in loader: analysis, target = analysis.to(device), target.to(device) optimizer.zero_grad(set_to_none=True) loss = nn.functional.mse_loss(trainable(analysis), target) loss.backward() optimizer.step() total += float(loss.detach()) history.append(total / len(loader)) stage_history.append({"stage": stage, "epochs": epochs, "learning_rate": learning_rate, "final_loss": history[-1]}) if rank == 0: Path(checkpoint_path).parent.mkdir(parents=True, exist_ok=True) torch.save({"model": model.state_dict(), "qg_config": asdict(config), "hidden_size": model_settings["hidden_size"], "format_version": training_settings["format_version"]}, checkpoint_path) Path(metrics_path).parent.mkdir(parents=True, exist_ok=True) with open(metrics_path, "w", encoding="utf-8") as handle: json.dump({"training_loss_by_epoch": history, "stages": stage_history, "world_size": world_size}, handle, indent=2) if dist.is_initialized(): dist.barrier() dist.destroy_process_group() return {"loss": history} def load_model(checkpoint_path: str, device: torch.device, format_version: str) -> Tuple[DModel, QGConfig, dict]: checkpoint = torch.load(checkpoint_path, map_location=device, weights_only=False) if checkpoint.get("format_version") != format_version: raise ValueError("Checkpoint format version mismatch") config = QGConfig(**checkpoint["qg_config"]) model = DModel(config.state_size, checkpoint["hidden_size"]).to(device) model.load_state_dict(checkpoint["model"]) model.eval() return model, config, checkpoint def run_inference(data_path: str, checkpoint_path: str, output_path: str, format_version: str) -> Dict[str, np.ndarray]: device = torch.device("cuda" if torch.cuda.is_available() else "cpu") correction, config, _ = load_model(checkpoint_path, device, format_version) archive = np.load(data_path) if str(archive["format_version"]) != format_version: raise ValueError("Data format version mismatch") analysis = torch.from_numpy(archive["analysis"]).float().to(device) target = torch.from_numpy(archive["next_analysis"]).float().to(device) knowledge = TwoLayerQG(config).to(device) with torch.no_grad(): knowledge_prediction = knowledge.advance_window(analysis) predicted_increment = correction(analysis) hybrid_prediction = knowledge_prediction + predicted_increment result = {"format_version": np.array(format_version), "analysis": analysis.cpu().numpy(), "target_analysis": target.cpu().numpy(), "knowledge_prediction": knowledge_prediction.cpu().numpy(), "predicted_increment": predicted_increment.cpu().numpy(), "hybrid_prediction": hybrid_prediction.cpu().numpy(), "observations": archive["observations"], "observation_locations": archive["observation_locations"], "observation_indices": archive["observation_indices"], "observation_weights": archive["observation_weights"]} Path(output_path).parent.mkdir(parents=True, exist_ok=True) np.savez_compressed(output_path, **result) return result def validate_and_plot(npz_path: str, metrics_path: str, figure_path: str) -> Dict[str, float]: import matplotlib matplotlib.use("Agg") import matplotlib.pyplot as plt result = np.load(npz_path) required = {"analysis", "target_analysis", "knowledge_prediction", "predicted_increment", "hybrid_prediction", "observations", "observation_indices", "observation_weights"} if missing := required.difference(result.files): raise ValueError(f"Missing inference arrays: {sorted(missing)}") if result["analysis"].shape[1:] != (2, 20, 40) or result["observations"].shape[1:] != (12, 50): raise ValueError("Inference did not preserve the complete paper state/window dimensions") for key in required: if not np.isfinite(result[key]).all(): raise ValueError(f"Non-finite values in {key}") target = result["target_analysis"] knowledge_rmse = float(np.sqrt(np.mean((result["knowledge_prediction"] - target) ** 2))) hybrid_rmse = float(np.sqrt(np.mean((result["hybrid_prediction"] - target) ** 2))) increment_rmse = float(np.sqrt(np.mean((result["predicted_increment"] - (target - result["knowledge_prediction"])) ** 2))) fig, axes = plt.subplots(1, 3, figsize=(12, 3.5)) axes[0].bar(["model", "hybrid"], [knowledge_rmse, hybrid_rmse], color=["#67788a", "#c45b3c"]) axes[0].set(ylabel="streamfunction RMSE", title="Next analysis") for axis, field, title in zip(axes[1:], [target[0, 0], result["hybrid_prediction"][0, 0]], ["target upper psi", "hybrid upper psi"]): image = axis.imshow(field, origin="lower", cmap="RdBu_r") axis.set_title(title) fig.colorbar(image, ax=axis, shrink=0.75) fig.tight_layout() Path(figure_path).parent.mkdir(parents=True, exist_ok=True) fig.savefig(figure_path, dpi=140) plt.close(fig) summary = {"knowledge_analysis_rmse": knowledge_rmse, "hybrid_analysis_rmse": hybrid_rmse, "analysis_increment_rmse": increment_rmse, "samples": int(target.shape[0]), "state_shape": [2, 20, 40], "observation_shape_per_sample": [12, 50]} Path(metrics_path).parent.mkdir(parents=True, exist_ok=True) with open(metrics_path, "w", encoding="utf-8") as handle: json.dump(summary, handle, indent=2) return summary