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": {
        "mode": "SINGLE",
        "targets": [
            {
                "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": {
        "mode": "SINGLE",
        "targets": [
            {
                "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.

/Users/M290244/Programming/baybe_dev/.tox/docs-py310/lib/python3.10/site-

packages/baybe/objectives/deprecation.py:57: DeprecationWarning: An objective has been specified without a corresponding type. Since 1 target(s) have been provided, ‘SingleTargetObjective’ is used as a fallback. However, this behavior is deprecated and will be disabled in a future version. warnings.warn( /Users/M290244/Programming/baybe_dev/.tox/docs-py310/lib/python3.10/site- packages/baybe/objective.py:18: DeprecationWarning: The use of baybe.objective is deprecated and will be disabled in a future version. Use the classes defined in baybe.objectives instead. warnings.warn(

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!

/Users/M290244/Programming/baybe_dev/.tox/docs-py310/lib/python3.10/site-