hyperparameter_optimization.py

"""Optimizes hyperparameters using Bayesian optimization."""

from copy import deepcopy
import json
from typing import Dict, Union
import os

from hyperopt import fmin, hp, tpe
import numpy as np

from chemprop.args import HyperoptArgs
from chemprop.models import MoleculeModel
from chemprop.nn_utils import param_count
from chemprop.train import cross_validate
from chemprop.utils import create_logger, makedirs


SPACE = {
    'hidden_size': hp.quniform('hidden_size', low=300, high=2400, q=100),
    'depth': hp.quniform('depth', low=2, high=6, q=1),
    'dropout': hp.quniform('dropout', low=0.0, high=0.4, q=0.05),
    'ffn_num_layers': hp.quniform('ffn_num_layers', low=1, high=3, q=1)
}
INT_KEYS = ['hidden_size', 'depth', 'ffn_num_layers']


def grid_search(args: HyperoptArgs):
    # Create loggers
    logger = create_logger(name='hyperparameter_optimization', save_dir=args.log_dir, quiet=True)
    train_logger = create_logger(name='train', save_dir=args.save_dir, quiet=args.quiet)

    # Run grid search
    results = []

    # Define hyperparameter optimization
    def objective(hyperparams: Dict[str, Union[int, float]]) -> float:
        # Convert hyperparams from float to int when necessary
        for key in INT_KEYS:
            hyperparams[key] = int(hyperparams[key])

        # Copy args
        hyper_args = deepcopy(args)

        # Update args with hyperparams
        if args.save_dir is not None:
            folder_name = '_'.join(f'{key}_{value}' for key, value in hyperparams.items())
            hyper_args.save_dir = os.path.join(hyper_args.save_dir, folder_name)
        for key, value in hyperparams.items():
            setattr(hyper_args, key, value)

        # Record hyperparameters
        logger.info(hyperparams)

        # Cross validate
        mean_score, std_score = cross_validate(hyper_args, train_logger)

        # Record results
        temp_model = MoleculeModel(hyper_args)
        num_params = param_count(temp_model)
        logger.info(f'num params: {num_params:,}')
        logger.info(f'{mean_score} +/- {std_score} {hyper_args.metric}')

        results.append({
            'mean_score': mean_score,
            'std_score': std_score,
            'hyperparams': hyperparams,
            'num_params': num_params
        })

        # Deal with nan
        if np.isnan(mean_score):
            if hyper_args.dataset_type == 'classification':
                mean_score = 0
            else:
                raise ValueError('Can\'t handle nan score for non-classification dataset.')

        return (1 if hyper_args.minimize_score else -1) * mean_score

    fmin(objective, SPACE, algo=tpe.suggest, max_evals=args.num_iters)

    # Report best result
    results = [result for result in results if not np.isnan(result['mean_score'])]
    best_result = min(results, key=lambda result: (1 if args.minimize_score else -1) * result['mean_score'])
    logger.info('best')
    logger.info(best_result['hyperparams'])
    logger.info(f'num params: {best_result["num_params"]:,}')
    logger.info(f'{best_result["mean_score"]} +/- {best_result["std_score"]} {args.metric}')

    # Save best hyperparameter settings as JSON config file
    makedirs(args.config_save_path, isfile=True)

    with open(args.config_save_path, 'w') as f:
        json.dump(best_result['hyperparams'], f, indent=4, sort_keys=True)


if __name__ == '__main__':
    grid_search(HyperoptArgs().parse_args())