dragon-ml-toolbox 19.13.0__py3-none-any.whl → 20.0.0__py3-none-any.whl

ml_tools/ML_trainer/_dragon_sequence_trainer.py

@@ -0,0 +1,540 @@
+from typing import Literal, Union, Optional
+from pathlib import Path
+from torch.utils.data import DataLoader, Dataset
+import torch
+from torch import nn
+import numpy as np
+
+from ..ML_callbacks._base import _Callback
+from ..ML_callbacks._checkpoint import DragonModelCheckpoint
+from ..ML_callbacks._early_stop import _DragonEarlyStopping
+from ..ML_callbacks._scheduler import _DragonLRScheduler
+from ..ML_evaluation import sequence_to_sequence_metrics, sequence_to_value_metrics
+from ..ML_evaluation_captum import captum_feature_importance
+from ..ML_configuration import (FormatSequenceValueMetrics,
+                            FormatSequenceSequenceMetrics,
+                            
+                            FinalizeSequenceSequencePrediction,
+                            FinalizeSequenceValuePrediction)
+
+from ..path_manager import make_fullpath
+from ..keys._keys import PyTorchLogKeys, PyTorchCheckpointKeys, DatasetKeys, MLTaskKeys, MagicWords, DragonTrainerKeys, ScalerKeys
+from .._core import get_logger
+
+from ._base_trainer import _BaseDragonTrainer
+
+
+_LOGGER = get_logger("DragonSequenceTrainer")
+
+
+__all__ = [
+    "DragonSequenceTrainer"
+]
+
+
+# --- DragonSequenceTrainer ----
+class DragonSequenceTrainer(_BaseDragonTrainer):
+    def __init__(self, 
+                 model: nn.Module, 
+                 train_dataset: Dataset, 
+                 validation_dataset: Dataset, 
+                 kind: Literal["sequence-to-sequence", "sequence-to-value"],
+                 optimizer: torch.optim.Optimizer, 
+                 device: Union[Literal['cuda', 'mps', 'cpu'],str], 
+                 checkpoint_callback: Optional[DragonModelCheckpoint],
+                 early_stopping_callback: Optional[_DragonEarlyStopping],
+                 lr_scheduler_callback: Optional[_DragonLRScheduler],
+                 extra_callbacks: Optional[list[_Callback]] = None,
+                 criterion: Union[nn.Module,Literal["auto"]] = "auto", 
+                 dataloader_workers: int = 2):
+        """
+        Automates the training process of a PyTorch Sequence Model.
+        
+        Built-in Callbacks: `History`, `TqdmProgressBar`
+
+        Args:
+            model (nn.Module): The PyTorch model to train.
+            train_dataset (Dataset): The training dataset.
+            validation_dataset (Dataset): The validation dataset.
+            kind (str): Used to redirect to the correct process ('sequence-to-sequence' or 'sequence-to-value'). 
+            criterion (nn.Module | "auto"): The loss function to use. If "auto", it will be inferred from the selected task
+            optimizer (torch.optim.Optimizer): The optimizer.
+            device (str): The device to run training on ('cpu', 'cuda', 'mps').
+            dataloader_workers (int): Subprocesses for data loading.
+            extra_callbacks (List[Callback] | None): A list of extra callbacks to use during training.
+        """
+        # Call the base class constructor with common parameters
+        super().__init__(
+            model=model,
+            optimizer=optimizer,
+            device=device,
+            dataloader_workers=dataloader_workers,
+            checkpoint_callback=checkpoint_callback,
+            early_stopping_callback=early_stopping_callback,
+            lr_scheduler_callback=lr_scheduler_callback,
+            extra_callbacks=extra_callbacks
+        )
+        
+        if kind not in [MLTaskKeys.SEQUENCE_SEQUENCE, MLTaskKeys.SEQUENCE_VALUE]:
+            raise ValueError(f"'{kind}' is not a valid task type for DragonSequenceTrainer.")
+
+        self.train_dataset = train_dataset
+        self.validation_dataset = validation_dataset
+        self.kind = kind
+        
+        # try to validate against Dragon Sequence model
+        if hasattr(self.model, "prediction_mode"):
+            key_to_check: str = self.model.prediction_mode # type: ignore
+            if not key_to_check == self.kind:
+                _LOGGER.error(f"Trainer was set for '{self.kind}', but model architecture '{self.model}' is built for '{key_to_check}'.")
+                raise RuntimeError()
+        
+        # loss function
+        if criterion == "auto":
+            # Both sequence tasks are treated as regression problems
+            self.criterion = nn.MSELoss()
+        else:
+            self.criterion = criterion
+
+    def _create_dataloaders(self, batch_size: int, shuffle: bool):
+        """Initializes the DataLoaders."""
+        # Ensure stability on MPS devices by setting num_workers to 0
+        loader_workers = 0 if self.device.type == 'mps' else self.dataloader_workers
+        
+        self.train_loader = DataLoader(
+            dataset=self.train_dataset, 
+            batch_size=batch_size, 
+            shuffle=shuffle, 
+            num_workers=loader_workers, 
+            pin_memory=("cuda" in self.device.type),
+            drop_last=True  # Drops the last batch if incomplete, selecting a good batch size is key.
+        )
+        
+        self.validation_loader = DataLoader(
+            dataset=self.validation_dataset, 
+            batch_size=batch_size, 
+            shuffle=False, 
+            num_workers=loader_workers, 
+            pin_memory=("cuda" in self.device.type)
+        )
+
+    def _train_step(self):
+        self.model.train()
+        running_loss = 0.0
+        total_samples = 0
+        
+        for batch_idx, (features, target) in enumerate(self.train_loader): # type: ignore
+            # Create a log dictionary for the batch
+            batch_logs = {
+                PyTorchLogKeys.BATCH_INDEX: batch_idx, 
+                PyTorchLogKeys.BATCH_SIZE: features.size(0)
+            }
+            self._callbacks_hook('on_batch_begin', batch_idx, logs=batch_logs)
+
+            features, target = features.to(self.device), target.to(self.device)
+            self.optimizer.zero_grad()
+            
+            output = self.model(features)
+            
+            # --- Label Type/Shape Correction ---
+            # Ensure target is float for MSELoss
+            target = target.float()
+
+            # For seq-to-val, models might output [N, 1] but target is [N].
+            if self.kind == MLTaskKeys.SEQUENCE_VALUE:
+                if output.ndim == 2 and output.shape[1] == 1 and target.ndim == 1:
+                    output = output.squeeze(1)
+            
+            # For seq-to-seq, models might output [N, Seq, 1] but target is [N, Seq].
+            elif self.kind == MLTaskKeys.SEQUENCE_SEQUENCE:
+                if output.ndim == 3 and output.shape[2] == 1 and target.ndim == 2:
+                    output = output.squeeze(-1)
+            
+            loss = self.criterion(output, target)
+            
+            loss.backward()
+            self.optimizer.step()
+
+            # Calculate batch loss and update running loss for the epoch
+            batch_loss = loss.item()
+            batch_size = features.size(0)
+            running_loss += batch_loss * batch_size  # Accumulate total loss
+            total_samples += batch_size # total samples
+            
+            # Add the batch loss to the logs and call the end-of-batch hook
+            batch_logs[PyTorchLogKeys.BATCH_LOSS] = batch_loss
+            self._callbacks_hook('on_batch_end', batch_idx, logs=batch_logs)
+        
+        if total_samples == 0:
+            _LOGGER.warning("No samples processed in a train_step. Returning 0 loss.")
+            return {PyTorchLogKeys.TRAIN_LOSS: 0.0}
+
+        return {PyTorchLogKeys.TRAIN_LOSS: running_loss / total_samples} # type: ignore
+
+    def _validation_step(self):
+        self.model.eval()
+        running_loss = 0.0
+        
+        with torch.no_grad():
+            for features, target in self.validation_loader: # type: ignore
+                features, target = features.to(self.device), target.to(self.device)
+                
+                output = self.model(features)
+                
+                # --- Label Type/Shape Correction ---
+                target = target.float()
+                
+                # For seq-to-val, models might output [N, 1] but target is [N].
+                if self.kind == MLTaskKeys.SEQUENCE_VALUE:
+                    if output.ndim == 2 and output.shape[1] == 1 and target.ndim == 1:
+                        output = output.squeeze(1)
+                        
+                # For seq-to-seq, models might output [N, Seq, 1] but target is [N, Seq].
+                elif self.kind == MLTaskKeys.SEQUENCE_SEQUENCE:
+                    if output.ndim == 3 and output.shape[2] == 1 and target.ndim == 2:
+                        output = output.squeeze(-1)
+                
+                loss = self.criterion(output, target)
+                
+                running_loss += loss.item() * features.size(0)
+                
+        if not self.validation_loader.dataset: # type: ignore
+            _LOGGER.warning("No samples processed in _validation_step. Returning 0 loss.")
+            return {PyTorchLogKeys.VAL_LOSS: 0.0}
+        
+        logs = {PyTorchLogKeys.VAL_LOSS: running_loss / len(self.validation_loader.dataset)} # type: ignore
+        return logs
+    
+    def _predict_for_eval(self, dataloader: DataLoader):
+        """
+        Private method to yield model predictions batch by batch for evaluation.
+        
+        Automatically checks for 'scaler'.
+        
+        Yields:
+            tuple: A tuple containing (y_pred_batch, y_prob_batch, y_true_batch).
+                   y_prob_batch is always None for sequence tasks.
+        """
+        self.model.eval()
+        self.model.to(self.device)
+        
+        # --- Check for Scaler ---
+        # DragonDatasetSequence stores it as 'scaler'
+        scaler = None
+        if hasattr(self.train_dataset, ScalerKeys.TARGET_SCALER):
+            scaler = getattr(self.train_dataset, ScalerKeys.TARGET_SCALER)
+            if scaler is not None:
+                _LOGGER.debug("Sequence scaler detected. Un-scaling predictions and targets.")
+        
+        with torch.no_grad():
+            for features, target in dataloader:
+                features = features.to(self.device)
+                target = target.to(self.device)
+                
+                output = self.model(features)
+
+                # --- Automatic Un-scaling Logic ---
+                if scaler:
+                    # 1. Reshape for scaler (N, 1) or (N*Seq, 1)
+                    original_out_shape = output.shape
+                    original_target_shape = target.shape
+                    
+                    # Flatten sequence dims
+                    output_flat = output.reshape(-1, 1)
+                    target_flat = target.reshape(-1, 1)
+                    
+                    # 2. Inverse Transform
+                    output_flat = scaler.inverse_transform(output_flat)
+                    target_flat = scaler.inverse_transform(target_flat)
+                    
+                    # 3. Restore
+                    output = output_flat.reshape(original_out_shape)
+                    target = target_flat.reshape(original_target_shape)
+
+                # Move to CPU
+                y_pred_batch = output.cpu().numpy()
+                y_true_batch = target.cpu().numpy()
+                y_prob_batch = None
+
+                yield y_pred_batch, y_prob_batch, y_true_batch
+                
+    def evaluate(self, 
+                 save_dir: Union[str, Path], 
+                 model_checkpoint: Union[Path, Literal["best", "current"]],
+                 test_data: Optional[Union[DataLoader, Dataset]] = None,
+                 val_format_configuration: Optional[Union[FormatSequenceValueMetrics, 
+                                                          FormatSequenceSequenceMetrics]]=None,
+                 test_format_configuration: Optional[Union[FormatSequenceValueMetrics, 
+                                                           FormatSequenceSequenceMetrics]]=None):
+        """
+        Evaluates the model, routing to the correct evaluation function.
+
+        Args:
+            model_checkpoint (Path | "best" | "current"): 
+                - Path to a valid checkpoint for the model.
+                - If 'best', the best checkpoint will be loaded.
+                - If 'current', use the current state of the trained model.
+            save_dir (str | Path): Directory to save all reports and plots.
+            test_data (DataLoader | Dataset | None): Optional Test data.
+            val_format_configuration: Optional configuration for validation metrics.
+            test_format_configuration: Optional configuration for test metrics.
+        """
+        # Validate model checkpoint
+        if isinstance(model_checkpoint, Path):
+            checkpoint_validated = make_fullpath(model_checkpoint, enforce="file")
+        elif model_checkpoint in [MagicWords.BEST, MagicWords.CURRENT]:
+            checkpoint_validated = model_checkpoint
+        else:
+            _LOGGER.error(f"'model_checkpoint' must be a Path object, or '{MagicWords.BEST}', or '{MagicWords.CURRENT}'.")
+            raise ValueError()
+        
+        # Validate val configuration
+        if val_format_configuration is not None:
+            if not isinstance(val_format_configuration, (FormatSequenceValueMetrics, FormatSequenceSequenceMetrics)):
+                _LOGGER.error(f"Invalid 'val_format_configuration': '{type(val_format_configuration)}'.")
+                raise ValueError()
+        
+        # Validate directory
+        save_path = make_fullpath(save_dir, make=True, enforce="directory")
+        
+        # Validate test data and dispatch
+        if test_data is not None:
+            if not isinstance(test_data, (DataLoader, Dataset)):
+                _LOGGER.error(f"Invalid type for 'test_data': '{type(test_data)}'.")
+                raise ValueError()
+            test_data_validated = test_data
+    
+            validation_metrics_path = save_path / DragonTrainerKeys.VALIDATION_METRICS_DIR
+            test_metrics_path = save_path / DragonTrainerKeys.TEST_METRICS_DIR
+            
+            # Dispatch validation set
+            _LOGGER.info(f"Evaluating on validation dataset. Metrics will be saved to '{DragonTrainerKeys.VALIDATION_METRICS_DIR}'")
+            self._evaluate(save_dir=validation_metrics_path,
+                           model_checkpoint=checkpoint_validated,
+                           data=None,
+                           format_configuration=val_format_configuration)
+            
+            # Validate test configuration
+            test_configuration_validated = None
+            if test_format_configuration is not None:
+                if not isinstance(test_format_configuration, (FormatSequenceValueMetrics, FormatSequenceSequenceMetrics)):
+                    warning_message_type = f"Invalid test_format_configuration': '{type(test_format_configuration)}'."
+                    if val_format_configuration is not None:
+                        warning_message_type += " 'val_format_configuration' will be used."
+                        test_configuration_validated = val_format_configuration
+                    else:
+                        warning_message_type += " Using default format."
+                    _LOGGER.warning(warning_message_type)
+                else:
+                    test_configuration_validated = test_format_configuration
+            
+            # Dispatch test set
+            _LOGGER.info(f"Evaluating on test dataset. Metrics will be saved to '{DragonTrainerKeys.TEST_METRICS_DIR}'")
+            self._evaluate(save_dir=test_metrics_path,
+                           model_checkpoint="current",
+                           data=test_data_validated,
+                           format_configuration=test_configuration_validated)
+        else:
+            # Dispatch validation set
+            _LOGGER.info(f"Evaluating on validation dataset. Metrics will be saved to '{save_path.name}'")
+            self._evaluate(save_dir=save_path,
+                           model_checkpoint=checkpoint_validated,
+                           data=None,
+                           format_configuration=val_format_configuration)
+        
+    def _evaluate(self, 
+                 save_dir: Union[str, Path], 
+                 model_checkpoint: Union[Path, Literal["best", "current"]],
+                 data: Optional[Union[DataLoader, Dataset]],
+                 format_configuration: object):
+        """
+        Private evaluation helper.
+        """
+        eval_loader = None
+        
+        # load model checkpoint
+        if isinstance(model_checkpoint, Path):
+            self._load_checkpoint(path=model_checkpoint)
+        elif model_checkpoint == MagicWords.BEST and self._checkpoint_callback:
+            path_to_latest = self._checkpoint_callback.best_checkpoint_path
+            self._load_checkpoint(path_to_latest)
+        elif model_checkpoint == MagicWords.BEST and self._checkpoint_callback is None:
+            _LOGGER.error(f"'model_checkpoint' set to '{MagicWords.BEST}' but no checkpoint callback was found.")
+            raise ValueError()
+        
+        # Dataloader
+        if isinstance(data, DataLoader):
+            eval_loader = data
+        elif isinstance(data, Dataset):
+            # Create a new loader from the provided dataset
+            eval_loader = DataLoader(data, 
+                                     batch_size=self._batch_size, 
+                                     shuffle=False, 
+                                     num_workers=0 if self.device.type == 'mps' else self.dataloader_workers,
+                                     pin_memory=(self.device.type == "cuda"))
+        else: # data is None, use the trainer's default validation dataset
+            if self.validation_dataset is None:
+                _LOGGER.error("Cannot evaluate. No data provided and no validation_dataset available in the trainer.")
+                raise ValueError()
+            eval_loader = DataLoader(self.validation_dataset, 
+                                     batch_size=self._batch_size, 
+                                     shuffle=False, 
+                                     num_workers=0 if self.device.type == 'mps' else self.dataloader_workers,
+                                     pin_memory=(self.device.type == "cuda"))
+
+        if eval_loader is None:
+            _LOGGER.error("Cannot evaluate. No valid data was provided or found.")
+            raise ValueError()
+
+        all_preds, _, all_true = [], [], []
+        for y_pred_b, y_prob_b, y_true_b in self._predict_for_eval(eval_loader):
+            if y_pred_b is not None: all_preds.append(y_pred_b)
+            if y_true_b is not None: all_true.append(y_true_b)
+
+        if not all_true:
+            _LOGGER.error("Evaluation failed: No data was processed.")
+            return
+
+        y_pred = np.concatenate(all_preds)
+        y_true = np.concatenate(all_true)
+
+        # --- Routing Logic ---
+        if self.kind == MLTaskKeys.SEQUENCE_VALUE:
+            config = None
+            if format_configuration and isinstance(format_configuration, FormatSequenceValueMetrics):
+                config = format_configuration
+            elif format_configuration:
+                _LOGGER.warning(f"Wrong config type: Received {type(format_configuration).__name__}, expected SequenceValueMetricsFormat.")
+            
+            sequence_to_value_metrics(y_true=y_true, 
+                                      y_pred=y_pred, 
+                                      save_dir=save_dir,
+                                      config=config)
+
+        elif self.kind == MLTaskKeys.SEQUENCE_SEQUENCE:
+            config = None
+            if format_configuration and isinstance(format_configuration, FormatSequenceSequenceMetrics):
+                config = format_configuration
+            elif format_configuration:
+                _LOGGER.warning(f"Wrong config type: Received {type(format_configuration).__name__}, expected SequenceSequenceMetricsFormat.")
+
+            sequence_to_sequence_metrics(y_true=y_true, 
+                                         y_pred=y_pred, 
+                                         save_dir=save_dir,
+                                         config=config)
+            
+    def explain_captum(self,
+                       save_dir: Union[str, Path],
+                       explain_dataset: Optional[Dataset] = None,
+                       n_samples: int = 100,
+                       feature_names: Optional[list[str]] = None,
+                       target_names: Optional[list[str]] = None,
+                       n_steps: int = 50):
+        """
+        Explains sequence model predictions using Captum's Integrated Gradients.
+
+        This method calculates global feature importance by aggregating attributions across 
+        the time dimension. 
+        - For **multivariate** sequences, it highlights which variables (channels) are most influential.
+        - For **univariate** sequences, it attributes importance to the single signal feature.
+
+        Args:
+            save_dir (str | Path): Directory to save the importance plots and CSV reports.
+            explain_dataset (Dataset | None): A specific dataset to sample from. If None, the 
+                                            trainer's validation dataset is used.
+            n_samples (int): The number of samples to use for the explanation (background + inputs).
+            feature_names (List[str] | None): Names of the features (signals). If None, attempts to extract them from the dataset attribute.
+            target_names (List[str] | None): Names of the model outputs (e.g., for Seq2Seq or Multivariate output). If None, attempts to extract them from the dataset attribute.
+            n_steps (int): Number of integral approximation steps.
+
+        Note:
+            For univariate data (Shape: N, Seq_Len), the 'feature' is the signal itself. 
+        """            
+        dataset_to_use = explain_dataset if explain_dataset is not None else self.validation_dataset
+        if dataset_to_use is None:
+            _LOGGER.error("No dataset available for explanation.")
+            return
+
+        # Helper to sample data (same as DragonTrainer)
+        def _get_samples(ds, n):
+            loader = DataLoader(ds, batch_size=n, shuffle=True, num_workers=0)
+            data_iter = iter(loader)
+            features, targets = next(data_iter)
+            return features, targets
+
+        input_data, _ = _get_samples(dataset_to_use, n_samples)
+        
+        if feature_names is None:
+             if hasattr(dataset_to_use, DatasetKeys.FEATURE_NAMES):
+                feature_names = dataset_to_use.feature_names # type: ignore
+             else:
+                # If retrieval fails, leave it as None. 
+                _LOGGER.warning("'feature_names' not provided and not found in dataset. Generic names will be used.")
+            
+        if target_names is None:
+            if hasattr(dataset_to_use, DatasetKeys.TARGET_NAMES):
+                target_names = dataset_to_use.target_names # type: ignore
+            else:
+                # If retrieval fails, leave it as None. 
+                _LOGGER.warning("'target_names' not provided and not found in dataset. Generic names will be used.")
+
+        # Sequence models usually output [N, 1] (Value) or [N, Seq, 1] (Seq2Seq)
+        # captum_feature_importance handles the aggregation.
+        
+        captum_feature_importance(
+            model=self.model,
+            input_data=input_data,
+            feature_names=feature_names,
+            save_dir=save_dir,
+            target_names=target_names,
+            n_steps=n_steps,
+            device=self.device
+        )
+    
+    def finalize_model_training(self, 
+                                save_dir: Union[str, Path], 
+                                model_checkpoint: Union[Path, Literal['best', 'current']],
+                                finalize_config: Union[FinalizeSequenceSequencePrediction, FinalizeSequenceValuePrediction]):
+        """
+        Saves a finalized, "inference-ready" model state to a .pth file.
+
+        This method saves the model's `state_dict` and the final epoch number.
+
+        Args:
+            save_dir (Union[str, Path]): The directory to save the finalized model.
+            model_checkpoint (Union[Path, Literal["best", "current"]]):
+                - Path: Loads the model state from a specific checkpoint file.
+                - "best": Loads the best model state saved by the `DragonModelCheckpoint` callback.
+                - "current": Uses the model's state as it is.
+            finalize_config (FinalizeSequencePrediction): A data class instance specific to the ML task containing task-specific metadata required for inference.
+        """
+        if self.kind == MLTaskKeys.SEQUENCE_SEQUENCE and not isinstance(finalize_config, FinalizeSequenceSequencePrediction):
+            _LOGGER.error(f"Received a wrong finalize configuration for task {self.kind}: {type(finalize_config).__name__}.")
+            raise TypeError()
+        elif self.kind == MLTaskKeys.SEQUENCE_VALUE and not isinstance(finalize_config, FinalizeSequenceValuePrediction):
+            _LOGGER.error(f"Received a wrong finalize configuration for task {self.kind}: {type(finalize_config).__name__}.")
+            raise TypeError()
+
+        # handle save path
+        dir_path = make_fullpath(save_dir, make=True, enforce="directory")
+        full_path = dir_path / finalize_config.filename
+        
+        # handle checkpoint
+        self._load_model_state_for_finalizing(model_checkpoint)
+        
+        # Create finalized data
+        finalized_data = {
+            PyTorchCheckpointKeys.EPOCH: self.epoch,
+            PyTorchCheckpointKeys.MODEL_STATE: self.model.state_dict(),
+            PyTorchCheckpointKeys.TASK: finalize_config.task
+        }
+        
+        if finalize_config.sequence_length is not None:
+            finalized_data[PyTorchCheckpointKeys.SEQUENCE_LENGTH] = finalize_config.sequence_length
+        if finalize_config.initial_sequence is not None:
+            finalized_data[PyTorchCheckpointKeys.INITIAL_SEQUENCE] = finalize_config.initial_sequence
+        
+        torch.save(finalized_data, full_path)
+        
+        _LOGGER.info(f"Finalized model file saved to '{full_path}'")
+