Hyperparameter optimization (Optuna)#

Optuna is a popular Python library for hyperparameter optimization. This example walks through a workload using Optuna to optimize an XGBoost classification model. and then how to scale the same workload using Dask and Coiled. You can also view the full notebook for this example.

Optuna in a nutshell#

Optuna has three primary concepts:

  • Objective function: This is some function that depends on the hyperparameters in your model that you would like to optimize. For example, it’s common to maximum a classification model’s prediction accuracy (i.e. the objective function would be the accuracy score).

  • Optimization trial: A trial is a single evaluation of the objective function with a given set of hyperparameters.

  • Optimization study: A study is a collection of optimization trials where each trial uses hyperparameters sampled from a set of allowed values.

The set of hyperparameters for the trial which gives the optimal value for the objective function are chosen as the best set of hyperparameters.

Scaling Optuna with Dask#

Below is a snippet which uses Optuna to optimize several hyperparameters for an XGBoost classifier trained on the breast cancer dataset. We also use Dask-Optuna and Joblib to run Optuna trials in parallel on a Coiled cluster.

import numpy as np
import sklearn.datasets
import sklearn.metrics
from sklearn.model_selection import train_test_split
import xgboost as xgb

def objective(trial):
    # Load our dataset
    X, y = sklearn.datasets.load_breast_cancer(return_X_y=True)
    X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.25)
    dtrain = xgb.DMatrix(X_train, label=y_train)
    dtest = xgb.DMatrix(X_test, label=y_test)

    # Get set of hyperparameters
    param = {
        "silent": 1,
        "objective": "binary:logistic",
        "booster": trial.suggest_categorical("booster", ["gbtree", "dart"]),
        "lambda": trial.suggest_float("lambda", 1e-8, 1.0, log=True),
        "alpha": trial.suggest_float("alpha", 1e-8, 1.0, log=True),
        "max_depth": trial.suggest_int("max_depth", 1, 9),
        "eta": trial.suggest_float("eta", 1e-8, 1.0, log=True),
        "gamma": trial.suggest_float("gamma", 1e-8, 1.0, log=True),
        "grow_policy": trial.suggest_categorical("grow_policy", ["depthwise", "lossguide"]),

    # Train XGBoost model
    bst = xgb.train(param, dtrain)
    preds = bst.predict(dtest)

    # Compute and return model accuracy
    pred_labels = np.rint(preds)
    accuracy = sklearn.metrics.accuracy_score(y_test, pred_labels)
    return accuracy

from dask.distributed import Client
import coiled
import dask_optuna
import joblib

# Create a Dask cluster with Coiled
cluster = coiled.Cluster(n_workers=10, configuration="jrbourbeau/optuna")
# Connect Dask to our cluster
client = Client(cluster)
print(f"Dask dashboard is available at {client.dashboard_link}")

# Create Dask-compatible Optuna storage class
storage = dask_optuna.DaskStorage()

# Run 500 optimizations trial on our cluster
study = optuna.create_study(direction="maximize", storage=storage)
with joblib.parallel_backend("dask"):
    study.optimize(objective, n_trials=500, n_jobs=-1)

And with that, you’re able to run distributed hyperparameter optimizations using Optuna, Dask, and Coiled!