Example for validation of a config file

This example shows how to load and validate a user defined configuration file. We use the two configuration dictionaries. The first one represents a valid configuration, the second does not.

Necessary imports

from cattrs import ClassValidationError

from baybe import Campaign

Defining config dictionaries

Note that the following explicit call str() is not strictly necessary. It is included since our method of converting this example to a markdown file does not interpret this part of the code as python code if we do not include this call.

CONFIG = str(
    """
{
    "searchspace": {
        "constructor": "from_product",
        "parameters": [
            {
                "type": "CategoricalParameter",
                "name": "Granularity",
                "values": [
                    "coarse",
                    "fine",
                    "ultra-fine"
                ],
                "encoding": "OHE"
            },
            {
                "type": "NumericalDiscreteParameter",
                "name": "Pressure[bar]",
                "values": [
                    1,
                    5,
                    10
                ],
                "tolerance": 0.2
            },
            {
                "type": "SubstanceParameter",
                "name": "Solvent",
                "data": {
                    "Solvent A": "COC",
                    "Solvent B": "CCCCC",
                    "Solvent C": "COCOC",
                    "Solvent D": "CCOCCOCCN"
                },
                "decorrelate": true,
                "encoding": "MORDRED"
            }
        ],
        "constraints": []
    },
    "objective": {
        "type": "SingleTargetObjective",
        "target":
            {
                "type": "NumericalTarget",
                "name": "Yield",
                "mode": "MAX"
            }
    },
    "recommender": {
        "type": "TwoPhaseMetaRecommender",
        "initial_recommender": {
            "type": "FPSRecommender"
        },
        "recommender": {
            "type": "BotorchRecommender",
            "surrogate_model": {
                "type": "GaussianProcessSurrogate"
            },
            "acquisition_function": "qEI",
            "allow_repeated_recommendations": false,
            "allow_recommending_already_measured": false
        },
        "switch_after": 1
    }
}
"""
)

INVALID_CONFIG = str(
    """
{
    "searchspace": {
        "constructor": "from_product",
        "parameters": [
            {
                "type": "INVALID_TYPE",
                "name": "Granularity",
                "values": [
                    "coarse",
                    "fine",
                    "ultra-fine"
                ],
                "encoding": "OHE"
            },
            {
                "type": "NumericalDiscreteParameter",
                "name": "Pressure[bar]",
                "values": [
                    1,
                    5,
                    10
                ],
                "tolerance": 0.2
            },
            {
                "type": "SubstanceParameter",
                "name": "Solvent",
                "data": {
                    "Solvent A": "COC",
                    "Solvent B": "CCCCC",
                    "Solvent C": "COCOC",
                    "Solvent D": "CCOCCOCCN"
                },
                "decorrelate": true,
                "encoding": "MORDRED"
            }
        ],
        "constraints": []
    },
    "objective": {
        "type": "SingleTargetObjective",
        "target":
            {
                "type": "NumericalTarget",
                "name": "Yield",
                "mode": "MAX"
            }
    },
    "recommender": {
        "type": "TwoPhaseMetaRecommender",
        "initial_recommender": {
            "type": "FPSRecommender"
        },
        "recommender": {
            "type": "BotorchRecommender",
            "surrogate_model": {
                "type": "GaussianProcessSurrogate"
            },
            "acquisition_function": "qEI",
            "allow_repeated_recommendations": false,
            "allow_recommending_already_measured": false
        }
    }
}
"""
)

Verification of the two dictionaries

The first validation should work.

Campaign.validate_config(CONFIG)
print("The first config seems valid.")

The first config seems valid.

This should fail.

try:
    Campaign.validate_config(INVALID_CONFIG)
    campaign = Campaign.from_config(INVALID_CONFIG)
except ClassValidationError:
    print("Something is wrong with the second config, which is what we expected!")

Something is wrong with the second config, which is what we expected!