Hypothesis for objectives

CHANGELOG.md

@@ -12,7 +12,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Hypothesis strategies for acquisition functions
 - `Kernel` base class allowing to specify kernels
 - `MaternKernel` class can be chosen for GP surrogates
-- `hypothesis` strategies and roundtrip test for kernels
+- `hypothesis` strategies and roundtrip test for kernels and objectives
 
 ### Changed
 - `torch` numeric types are now loaded lazily
@@ -171,7 +171,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 ### Fixed
 - Wrong use of `tolerance` argument in constraints user guide
 - Errors with generics and type aliases in documentation
-- Deduplication bug in substance_data hypothesis 
+- Deduplication bug in substance_data `hypothesis` strategy
 - Use pydoclint as flake8 plugin and not as a stand-alone linter
 - Margins in documentation for desktop and mobile version
 - `Interval`s can now also be deserialized from a bounds iterable

baybe/objectives/base.py

@@ -14,8 +14,11 @@
 from baybe.serialization.mixin import SerialMixin
 from baybe.targets.base import Target
 
+# TODO: Reactive slots in all classes once cached_property is supported:
+#   https://github.com/python-attrs/attrs/issues/164
 
-@define(frozen=True)
+
+@define(frozen=True, slots=False)
 class Objective(ABC, SerialMixin):
     """Abstract base class for all objectives."""
 

baybe/objectives/desirability.py

@@ -1,15 +1,14 @@
 """Functionality for desirability objectives."""
 
-from collections.abc import Sequence
-from functools import partial
+from functools import cached_property, partial
 from typing import Callable
 
 import cattrs
 import numpy as np
 import numpy.typing as npt
 import pandas as pd
 from attrs import define, field
-from attrs.validators import deep_iterable, instance_of, min_len
+from attrs.validators import deep_iterable, gt, instance_of, min_len
 from typing_extensions import TypeGuard
 
 from baybe.objectives.base import Objective
@@ -20,24 +19,6 @@
 from baybe.utils.numerical import geom_mean
 
 
-def _normalize_weights(weights: Sequence[float]) -> tuple[float, ...]:
-    """Normalize a collection of weights such that they sum to 1.
-
-    Args:
-        weights: The un-normalized weights.
-
-    Raises:
-        ValueError: If any of the weights is non-positive.
-
-    Returns:
-        The normalized weights.
-    """
-    array = np.asarray(cattrs.structure(weights, tuple[float, ...]))
-    if not np.all(array > 0.0):
-        raise ValueError("All weights must be strictly positive.")
-    return tuple(array / array.sum())
-
-
 def _is_all_numerical_targets(
     x: tuple[Target, ...], /
 ) -> TypeGuard[tuple[NumericalTarget, ...]]:
@@ -79,17 +60,21 @@ def scalarize(
     return func(values, weights=weights)
 
 
-@define(frozen=True)
+@define(frozen=True, slots=False)
 class DesirabilityObjective(Objective):
     """An objective scalarizing multiple targets using desirability values."""
 
-    targets: tuple[Target, ...] = field(
+    _targets: tuple[Target, ...] = field(
         converter=to_tuple,
         validator=[min_len(2), deep_iterable(member_validator=instance_of(Target))],  # type: ignore[type-abstract]
+        alias="targets",
     )
     "The targets considered by the objective."
 
-    weights: tuple[float, ...] = field(converter=_normalize_weights)
+    weights: tuple[float, ...] = field(
+        converter=lambda w: cattrs.structure(w, tuple[float, ...]),
+        validator=deep_iterable(member_validator=gt(0.0)),
+    )
     """The weights to balance the different targets.
     By default, all targets are considered equally important."""
 
@@ -101,13 +86,15 @@ def _default_weights(self) -> tuple[float, ...]:
         """Create unit weights for all targets."""
         return tuple(1.0 for _ in range(len(self.targets)))
 
-    @targets.validator
+    @_targets.validator
     def _validate_targets(self, _, targets) -> None:  # noqa: DOC101, DOC103
         if not _is_all_numerical_targets(targets):
             raise TypeError(
                 f"'{self.__class__.__name__}' currently only supports targets "
                 f"of type '{NumericalTarget.__name__}'."
             )
+        if len({t.name for t in targets}) != len(targets):
+            raise ValueError("All target names must be unique.")
         if not all(target._is_transform_normalized for target in targets):
             raise ValueError(
                 "All targets must have normalized computational representations to "
@@ -123,6 +110,16 @@ def _validate_weights(self, _, weights) -> None:  # noqa: DOC101, DOC103
                 f"Specified number of targets: {lt}. Specified number of weights: {lw}."
             )
 
+    @property
+    def targets(self) -> tuple[Target, ...]:  # noqa: D102
+        # See base class.
+        return self._targets
+
+    @cached_property
+    def _normalized_weights(self) -> np.ndarray:
+        """The normalized target weights."""
+        return np.asarray(self.weights) / np.sum(self.weights)
+
     def __str__(self) -> str:
         start_bold = "\033[1m"
         end_bold = "\033[0m"
@@ -147,7 +144,7 @@ def transform(self, data: pd.DataFrame) -> pd.DataFrame:  # noqa: D102
             transformed[target.name] = target.transform(data[[target.name]])
 
         # Scalarize the transformed targets into desirability values
-        vals = scalarize(transformed.values, self.scalarizer, self.weights)
+        vals = scalarize(transformed.values, self.scalarizer, self._normalized_weights)
 
         # Store the total desirability in a dataframe column
         transformed = pd.DataFrame({"Desirability": vals}, index=transformed.index)

baybe/objectives/single.py

@@ -8,7 +8,7 @@
 from baybe.targets.base import Target
 
 
-@define(frozen=True)
+@define(frozen=True, slots=False)
 class SingleTargetObjective(Objective):
     """An objective focusing on a single target."""
 

tests/hypothesis_strategies/alternative_creation/test_searchspace.py

@@ -15,7 +15,7 @@
 from baybe.parameters.categorical import TaskParameter
 from baybe.searchspace import SearchSpace, SubspaceContinuous
 from baybe.searchspace.discrete import SubspaceDiscrete
-from tests.hypothesis_strategies.parameters import numerical_discrete_parameter
+from tests.hypothesis_strategies.parameters import numerical_discrete_parameters
 
 # Discrete inputs for testing
 s_x = pd.Series([1, 2, 3], name="x")
@@ -107,7 +107,7 @@ def test_searchspace_creation_from_dataframe(df, parameters, expected):
 @pytest.mark.parametrize("boundary_only", (False, True))
 @given(
     parameters=st.lists(
-        numerical_discrete_parameter(min_value=0.0, max_value=1.0),
+        numerical_discrete_parameters(min_value=0.0, max_value=1.0),
         min_size=1,
         max_size=5,
         unique_by=lambda x: x.name,

tests/hypothesis_strategies/objectives.py

@@ -0,0 +1,33 @@
+"""Hypothesis strategies for objectives."""
+
+import hypothesis.strategies as st
+
+from baybe.objectives.desirability import DesirabilityObjective
+from baybe.objectives.enum import Scalarizer
+from baybe.objectives.single import SingleTargetObjective
+
+from ..hypothesis_strategies.targets import numerical_targets
+from ..hypothesis_strategies.utils import intervals as st_intervals
+
+
+def single_target_objectives():
+    """Generate :class:`baybe.objectives.single.SingleTargetObjective`."""
+    return st.builds(SingleTargetObjective, target=numerical_targets())
+
+
+@st.composite
+def desirability_objectives(draw: st.DrawFn):
+    """Generate :class:`baybe.objectives.desirability.DesirabilityObjective`."""
+    intervals = st_intervals(exclude_fully_unbounded=True, exclude_half_bounded=True)
+    targets = draw(
+        st.lists(numerical_targets(intervals), min_size=2, unique_by=lambda t: t.name)
+    )
+    weights = draw(
+        st.lists(
+            st.floats(min_value=0.0, exclude_min=True),
+            min_size=len(targets),
+            max_size=len(targets),
+        )
+    )
+    scalarizer = draw(st.sampled_from(Scalarizer))
+    return DesirabilityObjective(targets, weights, scalarizer)

tests/hypothesis_strategies/parameters.py

@@ -19,15 +19,15 @@
 from baybe.parameters.substance import SubstanceEncoding, SubstanceParameter
 from baybe.utils.numerical import DTypeFloatNumpy
 
-from .utils import interval
+from .utils import intervals
 
-decorrelation = st.one_of(
+decorrelations = st.one_of(
     st.booleans(),
     st.floats(min_value=0.0, max_value=1.0, exclude_min=True, exclude_max=True),
 )
 """A strategy that generates decorrelation settings."""
 
-parameter_name = st.text(min_size=1)
+parameter_names = st.text(min_size=1)
 """A strategy that generates parameter names."""
 
 categories = st.lists(st.text(min_size=1), min_size=2, unique=True)
@@ -76,13 +76,13 @@ def custom_descriptors(draw: st.DrawFn):
 
 
 @st.composite
-def numerical_discrete_parameter(
+def numerical_discrete_parameters(
     draw: st.DrawFn,
     min_value: Optional[float] = None,
     max_value: Optional[float] = None,
 ):
     """Generate :class:`baybe.parameters.numerical.NumericalDiscreteParameter`."""
-    name = draw(parameter_name)
+    name = draw(parameter_names)
     values = draw(
         st.lists(
             st.floats(
@@ -111,26 +111,26 @@ def numerical_discrete_parameter(
 
 
 @st.composite
-def numerical_continuous_parameter(draw: st.DrawFn):
+def numerical_continuous_parameters(draw: st.DrawFn):
     """Generate :class:`baybe.parameters.numerical.NumericalContinuousParameter`."""
-    name = draw(parameter_name)
-    bounds = draw(interval(exclude_half_bounded=True, exclude_fully_unbounded=True))
+    name = draw(parameter_names)
+    bounds = draw(intervals(exclude_half_bounded=True, exclude_fully_unbounded=True))
     return NumericalContinuousParameter(name=name, bounds=bounds)
 
 
 @st.composite
-def categorical_parameter(draw: st.DrawFn):
+def categorical_parameters(draw: st.DrawFn):
     """Generate :class:`baybe.parameters.categorical.CategoricalParameter`."""
-    name = draw(parameter_name)
+    name = draw(parameter_names)
     values = draw(categories)
     encoding = draw(st.sampled_from(CategoricalEncoding))
     return CategoricalParameter(name=name, values=values, encoding=encoding)
 
 
 @st.composite
-def task_parameter(draw: st.DrawFn):
+def task_parameters(draw: st.DrawFn):
     """Generate :class:`baybe.parameters.categorical.TaskParameter`."""
-    name = draw(parameter_name)
+    name = draw(parameter_names)
     values = draw(categories)
     active_values = draw(
         st.lists(st.sampled_from(values), min_size=1, max_size=len(values), unique=True)
@@ -139,34 +139,34 @@ def task_parameter(draw: st.DrawFn):
 
 
 @st.composite
-def substance_parameter(draw: st.DrawFn):
+def substance_parameters(draw: st.DrawFn):
     """Generate :class:`baybe.parameters.substance.SubstanceParameter`."""
-    name = draw(parameter_name)
+    name = draw(parameter_names)
     data = draw(substance_data())
-    decorrelate = draw(decorrelation)
+    decorrelate = draw(decorrelations)
     encoding = draw(st.sampled_from(SubstanceEncoding))
     return SubstanceParameter(
         name=name, data=data, decorrelate=decorrelate, encoding=encoding
     )
 
 
 @st.composite
-def custom_parameter(draw: st.DrawFn):
+def custom_parameters(draw: st.DrawFn):
     """Generate :class:`baybe.parameters.custom.CustomDiscreteParameter`."""
-    name = draw(parameter_name)
+    name = draw(parameter_names)
     data = draw(custom_descriptors())
-    decorrelate = draw(decorrelation)
+    decorrelate = draw(decorrelations)
     return CustomDiscreteParameter(name=name, data=data, decorrelate=decorrelate)
 
 
-parameter = st.one_of(
+parameters = st.one_of(
     [
-        numerical_discrete_parameter(),
-        numerical_continuous_parameter(),
-        categorical_parameter(),
-        task_parameter(),
-        substance_parameter(),
-        custom_parameter(),
+        numerical_discrete_parameters(),
+        numerical_continuous_parameters(),
+        categorical_parameters(),
+        task_parameters(),
+        substance_parameters(),
+        custom_parameters(),
     ]
 )
 """A strategy that generates parameters."""

tests/hypothesis_strategies/targets.py

@@ -1,32 +1,45 @@
 """Hypothesis strategies for targets."""
 
+from typing import Optional
+
 import hypothesis.strategies as st
 
 from baybe.targets.enum import TargetMode
 from baybe.targets.numerical import _VALID_TRANSFORMATIONS, NumericalTarget
+from baybe.utils.interval import Interval
 
-from .utils import interval
+from .utils import intervals as st_intervals
 
 target_name = st.text(min_size=1)
 """A strategy that generates target names."""
 
 
 @st.composite
-def numerical_target(draw: st.DrawFn):
-    """Generate :class:`baybe.targets.numerical.NumericalTarget`."""
+def numerical_targets(
+    draw: st.DrawFn, bounds_strategy: Optional[st.SearchStrategy[Interval]] = None
+):
+    """Generate :class:`baybe.targets.numerical.NumericalTarget`.
+
+    Args:
+        draw: Hypothesis draw object.
+        bounds_strategy: An optional strategy for generating the target bounds.
+
+    Returns:
+        _type_: _description_
+    """
     name = draw(target_name)
     mode = draw(st.sampled_from(TargetMode))
-    bounds = draw(
-        interval(
+    if bounds_strategy is None:
+        bounds_strategy = st_intervals(
             exclude_half_bounded=True, exclude_fully_unbounded=mode is TargetMode.MATCH
         )
-    )
+    bounds = draw(bounds_strategy)
     transformation = draw(st.sampled_from(_VALID_TRANSFORMATIONS[mode]))
 
     return NumericalTarget(
         name=name, mode=mode, bounds=bounds, transformation=transformation
     )
 
 
-target = numerical_target()
+targets = numerical_targets()
 """A strategy that generates targets."""