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Hyperparameter optimization

Hyperparameter optimization is not a new idea within machine learning but have somewhat seen a renaissance with the uprise of deep learning. This can mainly be contributed to the following:

  • Trying to beat state-of-the-art often comes down to very small differences in performance, and hyperparameter optimization can help squeeze out a bit more
  • Deep learning models are in general not that robust towards the choice of hyparameter so choosing the wrong set may lead to a model that does not work

However the problem with doing hyperparameter optimization of a deep learning models is that it can take over a week to train a single model. In most cases we therefore cannot do a full grid search of all hyperparameter combinations to get the best model. Instead we have to do some tricks that will help us speed up our searching. In these exercises we are going to be integrating optuna into our different models, that will provide the tools for speeding up our search.


It should be noted that a lot of deep learning models does not optimize every hyperparameter that is included in the model but instead relies on heuristic guidelines ("rule of thumb") based on what seems to be working in general e.g. a learning rate of 0.01 seems to work great with the Adam optimizer. That said, these rules probably only apply to 80% of deep learning model, whereas for the last 20% the recommendations may be suboptimal Here is a great site that has collected an extensive list of these recommendations, taken from the excellent deep learning book by Ian Goodfellow, Yoshua Bengio and Aaron Courville.

In practice, I recommend trying to identify (through experimentation) which hyperparameters that are important for the performance of your model and then spend your computational budget trying to optimize them while setting the rest to a "recommended value".

❔ Exercises

Exercise files

  1. Start by installing optuna: pip install optuna

  2. Initially we will look at the file. It implements simple K-fold cross validation of a random forest sklearn digits dataset (subset of MNIST). Look over the script and try to run it.

  3. We will now try to write the same code in optune. Please note that the script have a variable OPTUNA=False that you can use to change what part of the code should run. The three main concepts of optuna is

    • A trial: a single experiment

    • A study: a collection of trials

    • The objective: function to determine how "good" a trial is

    Lets start by writing the objective function, which we have already started in the script. For now you do not need to care about the trial argument, just assume that it contains the hyperparameters needed to define your random forest model. The output of the objective function should be a single number that we want to optimize. (HINT: did you remember to do K-fold crossvalidation inside your objective function?)

  4. Next lets focus on the trial. Inside the objective function the trial should be used to suggest what parameters to use next. Take a look at the documentation for trial or take a look at the code examples and figure out how to define the hyperparameter of the model.

  5. Finally lets launch a study. It can be as simple as

    study = optuna.create_study()
    study.optimize(objective, n_trials=100)

    but lets play around a bit with it:

    1. By default the .optimize method will minimize the objective (by definition the optimum of an objective function is at its minimum). Is the score your objective function is returning something that should be minimized? If not, a simple solution is to put a - in front of the metric. However, look through the documentation on how to change the direction of the optimization.

    2. Optuna will by default do Bayesian optimization when sampling the hyperparameters (using a evolutionary algorithm for suggesting new trials). However, since this example is quite simple, we can actually perform a full grid search. How would you do this in Optuna?

    3. Compare the performance of a single optuna run using Bayesian optimization with n_trials=10 with a exhaustive grid search that have search through all hyperparameters. What is the performance/time trade-off for these two solutions?

  6. In addition to doing baysian optimization, the other great part about Optuna is that it have native support for Pruning unpromising trials. Pruning refers to the user stopping trials for hyperparameter combinations that does not seem to lead anywhere. You may have learning rate that is so high that training is diverging or a neural network with too many parameters so it is just overfitting to the training data. This however begs the question: what constitutes an unpromising trial? This is up to you to define based on prior experimentation.

    1. Start by looking at the script. Its a simple classification network for classifying images in the FashionMNIST dataset. Run the script with the default hyperparameters to get a feeling of how the training should be progress. Note down the performance on the test set.

    2. Start by defining a validation set and a validation dataloader that we can use for hyperparameter optimization (HINT: use 5-10% of you training data).

    3. Now, adjust the script to use Optuna. The 5 hyperparameters listed in the table above should at least be included in the hyperparameter search. For some we have already defined the search space but for the remaining you need to come up with a good range of values to investigate. We done integrating optuna, run a small study (n_tirals=3) to check that the code is working.

      Hyperparameter Search space
      Learning rate 1e-6 to 1e0
      Number of output features in the second last layer ???
      The amount of dropout to apply ???
      Batch size ???
      Use batch normalize or not {True, False}
      (Optional) Different activations functions {nn.ReLU, nn.Tanh, nn.RReLU, nn.LeakyReLU, nn.ELU}
    4. If implemented correctly the number of hyperparameter combinations should be at least 1000, meaning that we not only need baysian optimization but probably also need pruning to succeed. Checkout the page for built-in pruners in Optuna. Implement pruning in the script. I recommend using either the MedianPruner or the ProcentilePruner.

    5. Re-run the study using pruning with a large number of trials (n_trials>50)

    6. Take a look at this visualization page for ideas on how to visualize the study you just did. Make at least two visualization of the study and make sure that you understand them.

    7. Pruning is great for better spending your computational budged, however it comes with a trade-off. What is it and what hyperparameter should one be especially careful about when using pruning?

    8. Finally, what parameter combination achieved the best performance? What is the test set performance for this set of parameters. Did you improve over the initial set of hyperparameters?

  7. The exercises until now have focused on doing the hyperparameter searching sequentially, meaning that we test one set of parameters at the time. It is a fine approach because you can easily let it run for a week without any interaction. However, assuming that you have the computational resources to run in parallel, how do you do that?

    1. To run hyperparameter search in parallel we need a common database that all experiments can read and write to. We are going to use the recommended mysql. You do not have to understand what SQL is to complete this exercise, but it is basically a language (like python) for managing databases. Install mysql.

    2. Next we are going to initialize a database that we can read and write to. For this exercises we are going to focus on a locally stored database but it could of course also be located in the cloud.

      mysql -u root -e "CREATE DATABASE IF NOT EXISTS example"

      you can also do this directly in python when calling the create_study command by also setting the storage and load_if_exists=True flags.

    3. Now we are going to create a Optuna study in our database

      optuna create-study --study-name "distributed-example" --storage "mysql://root@localhost/example"
    4. Change how you initialize the study to read and write to the database. Therefore, instead of doing

      study = optuna.create_study()

      then do

      study = optuna.load_study(
          study_name="distributed-example", storage="mysql://root@localhost/example"

      where the study_name and storage should match how the study was created.

    5. For running in parallel, you can either open up a extra terminal and simple launch your script once per open terminal or you can use the provided that will launch multiple executions of your script. It should be used as:

      python --num_parallel 2
    6. Finally, make sure that you can access the results

That's all on how to do hyperparameter optimization in a scalable way. If you feel like it you can try to apply these techniques on the ongoing corrupted MNIST example, where you are free to choose what hyperparameters that you want to use.