Hyperparameter Optimization

chemprop.hyperparameter_optimization.py runs hyperparameter optimization on Chemprop models.

Optimizes hyperparameters using Bayesian optimization.

chemprop.hyperparameter_optimization.chemprop_hyperopt() None[source]

Runs hyperparameter optimization for a Chemprop model.

This is the entry point for the command line command chemprop_hyperopt.

chemprop.hyperparameter_optimization.hyperopt(args: HyperoptArgs) None[source]

Runs hyperparameter optimization on a Chemprop model.

Hyperparameter optimization optimizes the following parameters:

  • hidden_size: The hidden size of the neural network layers is selected from {300, 400, …, 2400}

  • depth: The number of message passing iterations is selected from {2, 3, 4, 5, 6}

  • dropout: The dropout probability is selected from {0.0, 0.05, …, 0.4}

  • ffn_num_layers: The number of feed-forward layers after message passing is selected from {1, 2, 3}

The best set of hyperparameters is saved as a JSON file to args.config_save_path.


args – A HyperoptArgs object containing arguments for hyperparameter optimization in addition to all arguments needed for training.