はじめに (v2)

# /// script
# requires-python = ">=3.10"
# dependencies = ["pandas", "scikit-learn", "torch", "ucimlrepo", "wandb"]
# ///

"""Publish Zoo dataset tensors and a trained model to W&B Registry.

This script is a Python conversion of ``zoo_wandb.ipynb`` through the
"Publish model to registry" section. Downloading artifacts for inference is
left for a later phase.
"""

from __future__ import annotations

import argparse
import logging
from dataclasses import dataclass
from pathlib import Path
from typing import Sequence, TypeAlias

import pandas as pd
import torch
import wandb
from sklearn.model_selection import train_test_split
from torch import nn
from ucimlrepo import fetch_ucirepo


SCRIPT_PATH = Path(__file__).resolve()
SCRIPT_DIR = SCRIPT_PATH.parent
LOGGER = logging.getLogger(__name__)
ConfigValue: TypeAlias = bool | int | float | str

DEFAULT_ENTITY = "wandb"
DEFAULT_PROJECT = "Zoo_Demo"
DEFAULT_REGISTRY = "Zoo"

FULL_DATASET_COLLECTION = "dataset-tensors"
SPLIT_DATASET_COLLECTION = "dataset-tensors-split"
MODEL_COLLECTION = "Classifier_Models"

DATASET_FILENAME = "zoo_dataset.pt"
LABELS_FILENAME = "zoo_labels.pt"
X_TRAIN_FILENAME = "zoo_dataset_X_train.pt"
Y_TRAIN_FILENAME = "zoo_labels_y_train.pt"
X_TEST_FILENAME = "zoo_dataset_X_test.pt"
Y_TEST_FILENAME = "zoo_labels_y_test.pt"
MODEL_FILENAME = "zoo_wandb.pth"
SCRIPT_ARTIFACT_NAME = "zoo_wandb_script"

DATASET_ARTIFACT_NAME = "zoo_dataset"
SPLIT_DATASET_ARTIFACT_NAME = "split_zoo_dataset"
DATASET_ARTIFACT_FILE = "zoo_dataset"
LABELS_ARTIFACT_FILE = "zoo_labels"
X_TRAIN_ARTIFACT_FILE = "zoo_dataset_X_train"
Y_TRAIN_ARTIFACT_FILE = "zoo_labels_y_train"
X_TEST_ARTIFACT_FILE = "zoo_dataset_X_test"
Y_TEST_ARTIFACT_FILE = "zoo_labels_y_test"


@dataclass(frozen=True, slots=True)
class WandbUser:
    """W&B entity and project used for registry publishing runs."""

    entity: str
    project: str


@dataclass(frozen=True, slots=True)
class ArtifactFile:
    """A local file and its name inside a W&B artifact."""

    path: Path
    name: str


@dataclass(frozen=True, slots=True)
class WandbRegistryEntry:
    """An artifact version to link into a W&B Registry collection."""

    registry: str
    collection: str
    artifact_name: str
    artifact_type: str
    description: str
    job_type: str
    files: tuple[ArtifactFile, ...]

    @property
    def target_path(self) -> str:
        return f"wandb-registry-{self.registry}/{self.collection}"


class NeuralNetwork(nn.Module):
    """Simple neural network classifier from the Zoo registry notebook."""

    def __init__(self) -> None:
        super().__init__()
        self.linear_stack = nn.Sequential(
            nn.Linear(in_features=16, out_features=16),
            nn.Sigmoid(),
            nn.Linear(in_features=16, out_features=7),
        )

    def forward(self, x: torch.Tensor) -> torch.Tensor:
        return self.linear_stack(x)


def fetch_data() -> tuple[pd.DataFrame, pd.DataFrame]:
    """Fetch the Zoo dataset from the UCI Machine Learning Repository."""

    zoo = fetch_ucirepo(id=111)
    features = zoo.data.features
    labels = zoo.data.targets

    LOGGER.info("features: %s type: %s", features.shape, type(features))
    LOGGER.info("labels: %s type: %s", labels.shape, type(labels))

    return features, labels


def process_data(
    features: pd.DataFrame,
    labels: pd.DataFrame,
    output_dir: Path,
) -> tuple[torch.Tensor, torch.Tensor]:
    """Convert the Zoo dataset to tensors and save the processed files."""

    dataset = torch.as_tensor(features.to_numpy(copy=True), dtype=torch.float32)
    label_tensor = torch.as_tensor(labels.to_numpy(copy=True), dtype=torch.long) - 1

    LOGGER.info("dataset: %s dtype: %s", dataset.shape, dataset.dtype)
    LOGGER.info("labels: %s dtype: %s", label_tensor.shape, label_tensor.dtype)

    torch.save(dataset, output_dir / DATASET_FILENAME)
    torch.save(label_tensor, output_dir / LABELS_FILENAME)

    return dataset, label_tensor


def split_data(
    dataset: torch.Tensor,
    labels: torch.Tensor,
    output_dir: Path,
    *,
    random_state: int = 42,
    test_size: float = 0.25,
    shuffle: bool = True,
) -> dict[str, ConfigValue]:
    """Split the tensors into train/test files and return the split config.

    Args:
        dataset: The input feature tensor.
        labels: The input label tensor.
        output_dir: The directory to save the split files.
        random_state: The random seed for reproducibility.
        test_size: The proportion of the dataset to include in the test split.
        shuffle: Whether to shuffle the data before splitting.

    Returns:
        A dictionary containing the split configuration.
    """

    config: dict[str, ConfigValue] = {
        "random_state": random_state,
        "test_size": test_size,
        "shuffle": shuffle,
    }

    X_train, X_test, y_train, y_test = train_test_split(
        dataset,
        labels,
        random_state=random_state,
        test_size=test_size,
        shuffle=shuffle,
    )

    torch.save(X_train, output_dir / X_TRAIN_FILENAME)
    torch.save(y_train, output_dir / Y_TRAIN_FILENAME)
    torch.save(X_test, output_dir / X_TEST_FILENAME)
    torch.save(y_test, output_dir / Y_TEST_FILENAME)

    return config


def publish_dataset_registry(
    entry: WandbRegistryEntry,
    user: WandbUser,
    *,
    config: dict[str, ConfigValue] | None = None,
) -> None:
    """Publish a dataset artifact and link it to a W&B Registry collection.

    Args:
        entry: The W&B Registry entry describing the dataset artifact.
        user: The W&B user information.
        config: Optional configuration dictionary for the W&B run.
    """

    LOGGER.info(
        "Publishing artifact %r to registry collection %r",
        entry.artifact_name,
        entry.target_path,
    )

    with wandb.init(
        entity=user.entity,
        project=user.project,
        job_type=entry.job_type,
        config=config,
    ) as run:
        artifact = wandb.Artifact(
            name=entry.artifact_name,
            type=entry.artifact_type,
            description=entry.description,
        )

        for artifact_file in entry.files:
            artifact.add_file(
                local_path=str(artifact_file.path),
                name=artifact_file.name,
            )

        run.link_artifact(artifact=artifact, target_path=entry.target_path)


def build_registry_entries(output_dir: Path, registry: str) -> tuple[
    WandbRegistryEntry,
    WandbRegistryEntry,
]:
    """Define the dataset artifacts published by this phase of the notebook.

    Args:
        output_dir: The directory where the dataset files are stored.
        registry: The W&B registry to which the artifacts will be published.

    Returns:
        A tuple containing the full dataset entry and the split dataset entry.
    """
    full_dataset_entry = WandbRegistryEntry(
        registry=registry,
        collection=FULL_DATASET_COLLECTION,
        artifact_name=DATASET_ARTIFACT_NAME,
        artifact_type="dataset",
        description="Processed dataset and labels.",
        job_type="publish_dataset",
        files=(
            ArtifactFile(output_dir / DATASET_FILENAME, DATASET_ARTIFACT_FILE),
            ArtifactFile(output_dir / LABELS_FILENAME, LABELS_ARTIFACT_FILE),
        ),
    )

    split_dataset_entry = WandbRegistryEntry(
        registry=registry,
        collection=SPLIT_DATASET_COLLECTION,
        artifact_name=SPLIT_DATASET_ARTIFACT_NAME,
        artifact_type="dataset",
        description=(
            "Artifact contains `zoo_dataset` split into 4 datasets. "
            "For training, use `zoo_dataset_X_train` and `zoo_labels_y_train`. "
            "For testing, use `zoo_dataset_X_test` and `zoo_labels_y_test`."
        ),
        job_type="publish_split_dataset",
        files=(
            ArtifactFile(output_dir / X_TRAIN_FILENAME, X_TRAIN_ARTIFACT_FILE),
            ArtifactFile(output_dir / Y_TRAIN_FILENAME, Y_TRAIN_ARTIFACT_FILE),
            ArtifactFile(output_dir / X_TEST_FILENAME, X_TEST_ARTIFACT_FILE),
            ArtifactFile(output_dir / Y_TEST_FILENAME, Y_TEST_ARTIFACT_FILE),
        ),
    )

    return full_dataset_entry, split_dataset_entry


def build_model() -> NeuralNetwork:
    """Build the same neural network classifier used in the notebook."""

    model = NeuralNetwork()
    LOGGER.info("Model architecture:\n%s", model)
    return model


def build_hyperparameter_config(
    *,
    learning_rate: float,
    epochs: int,
) -> dict[str, ConfigValue]:
    """Define the hyperparameters logged with the model training run."""
    return {
        "learning_rate": learning_rate,
        "epochs": epochs,
        "model_type": "Multivariate_neural_network_classifier",
    }


def load_tensor(path: Path) -> torch.Tensor:
    """Load a tensor file from disk."""
    return torch.load(path, weights_only=True)


def train_model_from_registry(
    user: WandbUser,
    *,
    registry: str,
    split_collection: str,
    dataset_version: int,
    output_dir: Path,
    model_filename: str,
    hyperparameter_config: dict[str, ConfigValue],
) -> str:
    """Train a Zoo classifier using the split dataset artifact from Registry."""

    model = build_model()
    loss_fn = nn.CrossEntropyLoss()
    optimizer = torch.optim.SGD(
        model.parameters(),
        lr=float(hyperparameter_config["learning_rate"]),
    )
    model_path = output_dir / model_filename

    with wandb.init(
        entity=user.entity,
        project=user.project,
        job_type="training",
        config=hyperparameter_config,
    ) as run:
        artifact_name = (
            f"wandb-registry-{registry.lower()}/{split_collection}:v{dataset_version}"
        )
        dataset_artifact = run.use_artifact(artifact_or_name=artifact_name)

        X_train_path = Path(
            dataset_artifact.download(path_prefix=X_TRAIN_ARTIFACT_FILE)
        )
        y_train_path = Path(
            dataset_artifact.download(path_prefix=Y_TRAIN_ARTIFACT_FILE)
        )

        X_train = load_tensor(X_train_path / X_TRAIN_ARTIFACT_FILE)
        y_train = load_tensor(y_train_path / Y_TRAIN_ARTIFACT_FILE)

        prev_best_loss = float("inf")
        model_artifact_name = f"zoo-{run.id}"

        for epoch in range(int(hyperparameter_config["epochs"]) + 1):
            pred = model(X_train)
            loss = loss_fn(pred, y_train.squeeze(1))

            loss.backward()
            optimizer.step()
            optimizer.zero_grad()

            loss_value = loss.item()
            run.log(
                {
                    "train/epoch_ndx": epoch,
                    "train/train_loss": loss_value,
                }
            )

            if epoch % 100 == 0 and loss_value <= prev_best_loss:
                LOGGER.info("epoch: %s loss: %s", epoch, loss_value)
                torch.save(model.state_dict(), model_path)
                prev_best_loss = loss_value

        LOGGER.info("Saving model artifact %s", model_artifact_name)
        model_artifact = wandb.Artifact(
            name=model_artifact_name,
            type="model",
            metadata={
                "num_classes": 7,
                "model_type": hyperparameter_config["model_type"],
            },
        )
        model_artifact.add_file(str(model_path))
        logged_artifact = run.log_artifact(model_artifact)
        logged_artifact.wait()

    return model_artifact_name


def save_script_artifact(
    user: WandbUser,
    *,
    script_path: Path,
    artifact_name: str = SCRIPT_ARTIFACT_NAME,
) -> str:
    """Save this Python script as a standalone W&B code artifact."""
    with wandb.init(
        entity=user.entity,
        project=user.project,
        job_type="save_script",
    ) as run:
        script_artifact = wandb.Artifact(
            name=artifact_name,
            type="code",
            description="Python script used for the Zoo registry workflow.",
            metadata={
                "filename": script_path.name,
            },
        )
        script_artifact.add_file(str(script_path), name=script_path.name)
        logged_artifact = run.log_artifact(script_artifact)
        logged_artifact.wait()

    return artifact_name


def publish_model_registry(
    user: WandbUser,
    *,
    registry: str,
    collection: str,
    model_artifact_name: str,
    version: int = 0,
) -> None:
    """Link the trained model artifact into a W&B Registry collection."""
    artifact_name = f"{user.entity}/{user.project}/{model_artifact_name}:v{version}"
    target_path = f"wandb-registry-{registry}/{collection}"

    LOGGER.info("Artifact name: %s", artifact_name)
    LOGGER.info("Target path: %s", target_path)

    with wandb.init(entity=user.entity, project=user.project) as run:
        model_artifact = run.use_artifact(
            artifact_or_name=artifact_name,
            type="model",
        )
        run.link_artifact(artifact=model_artifact, target_path=target_path)


def positive_int(value: str) -> int:
    """Parse a positive integer CLI argument."""
    parsed = int(value)
    if parsed < 1:
        raise argparse.ArgumentTypeError("must be 1 or greater")
    return parsed


def non_negative_int(value: str) -> int:
    """Parse a non-negative integer CLI argument."""
    parsed = int(value)
    if parsed < 0:
        raise argparse.ArgumentTypeError("must be 0 or greater")
    return parsed


def positive_float(value: str) -> float:
    """Parse a positive float CLI argument."""
    parsed = float(value)
    if parsed <= 0:
        raise argparse.ArgumentTypeError("must be greater than 0")
    return parsed


def output_dir_path(value: str) -> Path:
    """Parse an output directory CLI argument."""
    path = Path(value).expanduser()
    if path.exists() and not path.is_dir():
        raise argparse.ArgumentTypeError(
            f"must be a directory, got file: {path}"
        )
    return path


def resolve_output_dir(path: Path) -> Path:
    """Resolve and create the output directory for generated files."""
    output_dir = path.expanduser().resolve()
    if output_dir.exists() and not output_dir.is_dir():
        raise NotADirectoryError(
            f"--output-dir must be a directory, got file: {output_dir}"
        )
    output_dir.mkdir(parents=True, exist_ok=True)
    return output_dir


def parse_args(argv: Sequence[str] | None = None) -> argparse.Namespace:
    parser = argparse.ArgumentParser(
        description="Publish Zoo dataset tensors and a trained model to W&B Registry.",
        formatter_class=argparse.ArgumentDefaultsHelpFormatter,
    )
    parser.add_argument(
        "--entity",
        default=DEFAULT_ENTITY,
        help="W&B entity that owns the publishing project.",
    )
    parser.add_argument(
        "--project",
        default=DEFAULT_PROJECT,
        help="W&B project used for the publishing runs.",
    )
    parser.add_argument(
        "--registry",
        default=DEFAULT_REGISTRY,
        help="W&B Registry name to link the dataset artifacts into.",
    )
    parser.add_argument(
        "--output-dir",
        type=output_dir_path,
        default=SCRIPT_DIR,
        help="Directory where the tensor files are written before publishing.",
    )
    parser.add_argument(
        "--skip-publish",
        action="store_true",
        help="Create local tensor files without publishing to W&B or training.",
    )
    parser.add_argument(
        "--skip-dataset-publish",
        action="store_true",
        help=(
            "Do not publish dataset artifacts before training. Use this when "
            "the split dataset artifact is already available in the registry."
        ),
    )
    parser.add_argument(
        "--dataset-version",
        type=non_negative_int,
        default=0,
        help="Version of the split dataset registry artifact to train on.",
    )
    parser.add_argument(
        "--model-collection",
        default=MODEL_COLLECTION,
        help="Registry collection to link the trained model artifact into.",
    )
    parser.add_argument(
        "--learning-rate",
        type=positive_float,
        default=0.1,
        help="SGD learning rate for model training.",
    )
    parser.add_argument(
        "--epochs",
        type=positive_int,
        default=1000,
        help="Number of training epochs.",
    )
    parser.add_argument(
        "--model-filename",
        default=MODEL_FILENAME,
        help="Filename used when saving the trained PyTorch state dict.",
    )
    return parser.parse_args(argv)


def main(argv: Sequence[str] | None = None) -> None:
    logging.basicConfig(level=logging.INFO, format="%(levelname)s: %(message)s")

    args = parse_args(argv)
    output_dir = resolve_output_dir(args.output_dir)

    user = WandbUser(entity=args.entity, project=args.project)
    full_dataset_entry, split_dataset_entry = build_registry_entries(
        output_dir=output_dir,
        registry=args.registry,
    )

    features, labels = fetch_data()
    dataset, label_tensor = process_data(features, labels, output_dir)
    split_config = split_data(dataset, label_tensor, output_dir)

    if args.skip_publish:
        LOGGER.info("Created dataset tensors in %s", output_dir)
        return

    if not args.skip_dataset_publish:
        publish_dataset_registry(full_dataset_entry, user)
        publish_dataset_registry(split_dataset_entry, user, config=split_config)

    hyperparameter_config = build_hyperparameter_config(
        learning_rate=args.learning_rate,
        epochs=args.epochs,
    )
    model_artifact_name = train_model_from_registry(
        user,
        registry=args.registry,
        split_collection=split_dataset_entry.collection,
        dataset_version=args.dataset_version,
        output_dir=output_dir,
        model_filename=args.model_filename,
        hyperparameter_config=hyperparameter_config,
    )
    save_script_artifact(user, script_path=SCRIPT_PATH)
    publish_model_registry(
        user,
        registry=args.registry,
        collection=args.model_collection,
        model_artifact_name=model_artifact_name,
    )


if __name__ == "__main__":
    main()