CrabNet benchmarking

[ritalyu17]

Work in progress CrabNet hyperparameters benchmarking task.

To do:

CrabNet has a fairly strict constraint requirement, may need to replace simulate_scenarios with below code to force constraints:

# create campaign
campaign = Campaign(searchspace=searchspace, objective=objective)

# set up the optimization loop
from copy import deepcopy
random_seed_list = [23, 42, 87, 131, 518]

results = pd.DataFrame()
for i in range(len(random_seed_list)):
    set_random_seed(random_seed_list[i])

    # copy the campaign
    campaign_i = deepcopy(campaign)

    for k in range(N_DOE_ITERATIONS): 
        recommendation = campaign_i.recommend(batch_size=BATCH_SIZE)
        # select the numerical columns
        numerical_cols = recommendation.select_dtypes(include='number')
        # replace values less than 1e-6 with 0 in numerical columns
        numerical_cols = numerical_cols.map(lambda x: 0 if x < 1e-6 else x)
        # update the original DataFrame
        recommendation.update(numerical_cols)
        
        # if x6+x15 >1.0, round x6 and x15 to 4 decimal places
        if recommendation['x6'].item() + recommendation['x15'].item() > 1.0: 
            recommendation['x6'] = np.round(recommendation['x6'].item(), 4)
            recommendation['x15'] = np.round(recommendation['x15'].item(), 4)

        # if x19 >= x20, subtract 1e-6 from x19 and add 1e-6 to x20
        if recommendation['x19'].item() >= recommendation['x20'].item():
            recommendation['x19'] = recommendation['x19'].item() - 1e-6
            # if recommendation['x19'] < 0, assign 0 to x19
            if recommendation['x19'].item() < 0:
                recommendation['x19'] = 0
            recommendation['x20'] = recommendation['x20'].item() + 1e-6
            if recommendation['x20'].item() > 1:
                recommendation['x20'] = 1

        # target value are looked up via the botorch wrapper
        target_values = []
        for index, row in recommendation.iterrows():
            target_values.append(WRAPPED_FUNCTION(**row.to_dict()))

        recommendation["Target"] = target_values
        campaign_i.add_measurements(recommendation)   
    results = pd.concat([results, campaign_i.measurements])

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[ritalyu17]

CrabNet hyperparameters is a benchmarking with 20 continuous and 3 categorical inputs. To avoid the constraints error, the 20 continuous parameters are treated as discrete values.
This resolves the error raise by constraints not meet, and decrease run time significantly.

Ready for review, and thanks for providing the feedbacks.

[AVHopp]

Just FYI. I figured out the issue with using continuous variables, see #454 . I will review here next year/mid of January :)

[AVHopp]

@ritalyu17 Just wanted to mention that the issue that we discussed should now be fixed on main since #441 was now merged (see #454 ). Hence, please rebase onto main and adjust the example and see if it now works without the workarounds, then I'll give it a full review :)