Product constraint (experimental-design#348)

bofire/data_models/constraints/api.py

@@ -4,6 +4,8 @@
     Constraint,
     ConstraintError,
     ConstraintNotFulfilledError,
+    EqalityConstraint,
+    InequalityConstraint,
     IntrapointConstraint,
 )
 from bofire.data_models.constraints.interpoint import (
@@ -21,13 +23,21 @@
     NonlinearEqualityConstraint,
     NonlinearInequalityConstraint,
 )
+from bofire.data_models.constraints.product import (
+    ProductConstraint,
+    ProductEqualityConstraint,
+    ProductInequalityConstraint,
+)
 
 AbstractConstraint = Union[
     Constraint,
     LinearConstraint,
     NonlinearConstraint,
     IntrapointConstraint,
     InterpointConstraint,
+    ProductConstraint,
+    InequalityConstraint,
+    EqalityConstraint,
 ]
 
 AnyConstraint = Union[
@@ -37,8 +47,8 @@
     NonlinearInequalityConstraint,
     NChooseKConstraint,
     InterpointEqualityConstraint,
+    ProductEqualityConstraint,
+    ProductInequalityConstraint,
 ]
 
 AnyConstraintError = Union[ConstraintError, ConstraintNotFulfilledError]
-
-# %%

bofire/data_models/constraints/constraint.py

@@ -1,9 +1,8 @@
 from abc import abstractmethod
-from typing import List, Optional
+from typing import Optional
 
+import numpy as np
 import pandas as pd
-from pydantic import Field
-from typing_extensions import Annotated
 
 from bofire.data_models.base import BaseModel
 
@@ -60,6 +59,22 @@ class IntrapointConstraint(Constraint):
     type: str
 
 
+class EqalityConstraint(IntrapointConstraint):
+    type: str
+
+    def is_fulfilled(self, experiments: pd.DataFrame, tol: float = 1e-6) -> pd.Series:
+        return pd.Series(
+            np.isclose(self(experiments), 0, atol=tol), index=experiments.index
+        )
+
+
+class InequalityConstraint(IntrapointConstraint):
+    type: str
+
+    def is_fulfilled(self, experiments: pd.DataFrame, tol: float = 1e-6) -> pd.Series:
+        return self(experiments) <= 0 + tol
+
+
 class ConstraintError(Exception):
     """Base Error for Constraints"""
 
@@ -70,7 +85,3 @@ class ConstraintNotFulfilledError(ConstraintError):
     """Raised when an constraint is not fulfilled."""
 
     pass
-
-
-FeatureKeys = Annotated[List[str], Field(min_length=2)]
-Coefficients = Annotated[List[float], Field(min_length=2)]

bofire/data_models/constraints/linear.py

@@ -1,14 +1,15 @@
-from typing import List, Literal, Tuple
+from typing import Annotated, List, Literal, Tuple
 
 import numpy as np
 import pandas as pd
-from pydantic import field_validator, model_validator
+from pydantic import Field, model_validator
 
 from bofire.data_models.constraints.constraint import (
-    Coefficients,
-    FeatureKeys,
+    EqalityConstraint,
+    InequalityConstraint,
     IntrapointConstraint,
 )
+from bofire.data_models.types import TFeatureKeys
 
 
 class LinearConstraint(IntrapointConstraint):
@@ -22,18 +23,10 @@ class LinearConstraint(IntrapointConstraint):
 
     type: Literal["LinearConstraint"] = "LinearConstraint"
 
-    features: FeatureKeys
-    coefficients: Coefficients
+    features: TFeatureKeys
+    coefficients: Annotated[List[float], Field(min_length=2)]
     rhs: float
 
-    @field_validator("features")
-    @classmethod
-    def validate_features_unique(cls, features):
-        """Validate that feature keys are unique."""
-        if len(features) != len(set(features)):
-            raise ValueError("features must be unique")
-        return features
-
     @model_validator(mode="after")
     def validate_list_lengths(self):
         """Validate that length of the feature and coefficient lists have the same length."""
@@ -46,29 +39,22 @@ def validate_list_lengths(self):
     def __call__(self, experiments: pd.DataFrame) -> pd.Series:
         return (
             experiments[self.features] @ self.coefficients - self.rhs
-        ) / np.linalg.norm(self.coefficients)
-
-    def __str__(self) -> str:
-        """Generate string representation of the constraint.
-
-        Returns:
-            str: string representation of the constraint.
-        """
-        return " + ".join(
-            [f"{self.coefficients[i]} * {feat}" for i, feat in enumerate(self.features)]
-        )
+        ) / np.linalg.norm(np.array(self.coefficients))
 
     def jacobian(self, experiments: pd.DataFrame) -> pd.DataFrame:
         return pd.DataFrame(
             np.tile(
-                [np.array(self.coefficients) / np.linalg.norm(self.coefficients)],
+                [
+                    np.array(self.coefficients)
+                    / np.linalg.norm(np.array(self.coefficients))
+                ],
                 [experiments.shape[0], 1],
             ),
             columns=[f"dg/d{name}" for name in self.features],
         )
 
 
-class LinearEqualityConstraint(LinearConstraint):
+class LinearEqualityConstraint(LinearConstraint, EqalityConstraint):
     """Linear equality constraint of the form `coefficients * x = rhs`.
 
     Attributes:
@@ -79,36 +65,8 @@ class LinearEqualityConstraint(LinearConstraint):
 
     type: Literal["LinearEqualityConstraint"] = "LinearEqualityConstraint"
 
-    # def is_fulfilled(self, experiments: pd.DataFrame, complete: bool) -> bool:
-    #     """Check if the linear equality constraint is fulfilled for all the rows of the provided dataframe.
-
-    #     Args:
-    #         df_data (pd.DataFrame): Dataframe to evaluate constraint on.
-
-    #     Returns:
-    #         bool: True if fulfilled else False.
-    #     """
-    #     fulfilled = np.isclose(self(experiments), 0)
-    #     if complete:
-    #         return fulfilled.all()
-    #     else:
-    #         pd.Series(fulfilled, index=experiments.index)
-
-    def is_fulfilled(self, experiments: pd.DataFrame, tol: float = 1e-6) -> pd.Series:
-        return pd.Series(
-            np.isclose(self(experiments), 0, atol=tol), index=experiments.index
-        )
 
-    def __str__(self) -> str:
-        """Generate string representation of the constraint.
-
-        Returns:
-            str: string representation of the constraint.
-        """
-        return super().__str__() + f" = {self.rhs}"
-
-
-class LinearInequalityConstraint(LinearConstraint):
+class LinearInequalityConstraint(LinearConstraint, InequalityConstraint):
     """Linear inequality constraint of the form `coefficients * x <= rhs`.
 
     To instantiate a constraint of the form `coefficients * x >= rhs` multiply coefficients and rhs by -1, or
@@ -122,9 +80,6 @@ class LinearInequalityConstraint(LinearConstraint):
 
     type: Literal["LinearInequalityConstraint"] = "LinearInequalityConstraint"
 
-    def is_fulfilled(self, experiments: pd.DataFrame, tol: float = 1e-6) -> pd.Series:
-        return self(experiments) <= 0 + tol
-
     def as_smaller_equal(self) -> Tuple[List[str], List[float], float]:
         """Return attributes in the smaller equal convention
 
@@ -180,11 +135,3 @@ def from_smaller_equal(
             coefficients=coefficients,
             rhs=rhs,
         )
-
-    def __str__(self):
-        """Generate string representation of the constraint.
-
-        Returns:
-            str: string representation of the constraint.
-        """
-        return super().__str__() + f" <= {self.rhs}"

bofire/data_models/constraints/nchoosek.py

@@ -4,7 +4,8 @@
 import pandas as pd
 from pydantic import field_validator, model_validator
 
-from bofire.data_models.constraints.constraint import FeatureKeys, IntrapointConstraint
+from bofire.data_models.constraints.constraint import IntrapointConstraint
+from bofire.data_models.types import TFeatureKeys
 
 
 def narrow_gaussian(x, ell=1e-3):
@@ -23,7 +24,7 @@ class NChooseKConstraint(IntrapointConstraint):
     """
 
     type: Literal["NChooseKConstraint"] = "NChooseKConstraint"
-    features: FeatureKeys
+    features: TFeatureKeys
     min_count: int
     max_count: int
     none_also_valid: bool
@@ -114,20 +115,5 @@ def is_fulfilled(self, experiments: pd.DataFrame, tol: float = 1e-6) -> pd.Serie
                 index=experiments.index,
             )
 
-    def __str__(self):
-        """Generate string representation of the constraint.
-
-        Returns:
-            str: string representation of the constraint.
-        """
-        res = (
-            "of the features "
-            + ", ".join(self.features)
-            + f" between {self.min_count} and {self.max_count} must be used"
-        )
-        if self.none_also_valid:
-            res += " (none is also ok)"
-        return res
-
     def jacobian(self, experiments: pd.DataFrame) -> pd.DataFrame:
         raise NotImplementedError("Jacobian not implemented for NChooseK constraints.")

bofire/data_models/constraints/nonlinear.py

@@ -5,7 +5,12 @@
 import pandas as pd
 from pydantic import Field, field_validator
 
-from bofire.data_models.constraints.constraint import FeatureKeys, IntrapointConstraint
+from bofire.data_models.constraints.constraint import (
+    EqalityConstraint,
+    InequalityConstraint,
+    IntrapointConstraint,
+)
+from bofire.data_models.types import TFeatureKeys
 
 
 class NonlinearConstraint(IntrapointConstraint):
@@ -18,7 +23,7 @@ class NonlinearConstraint(IntrapointConstraint):
     """
 
     expression: str
-    features: Optional[FeatureKeys] = None
+    features: Optional[TFeatureKeys] = None
     jacobian_expression: Optional[str] = Field(default=None, validate_default=True)
 
     @field_validator("jacobian_expression")
@@ -73,7 +78,7 @@ def jacobian(self, experiments: pd.DataFrame) -> pd.DataFrame:
         )
 
 
-class NonlinearEqualityConstraint(NonlinearConstraint):
+class NonlinearEqualityConstraint(NonlinearConstraint, EqalityConstraint):
     """Nonlinear equality constraint of the form 'expression == 0'.
 
     Attributes:
@@ -82,26 +87,12 @@ class NonlinearEqualityConstraint(NonlinearConstraint):
 
     type: Literal["NonlinearEqualityConstraint"] = "NonlinearEqualityConstraint"
 
-    def is_fulfilled(self, experiments: pd.DataFrame, tol: float = 1e-6) -> pd.Series:
-        return pd.Series(
-            np.isclose(self(experiments), 0, atol=tol), index=experiments.index
-        )
-
-    def __str__(self):
-        return f"{self.expression}==0"
-
 
-class NonlinearInequalityConstraint(NonlinearConstraint):
+class NonlinearInequalityConstraint(NonlinearConstraint, InequalityConstraint):
     """Nonlinear inequality constraint of the form 'expression <= 0'.
 
     Attributes:
         expression: Mathematical expression that can be evaluated by `pandas.eval`.
     """
 
     type: Literal["NonlinearInequalityConstraint"] = "NonlinearInequalityConstraint"
-
-    def is_fulfilled(self, experiments: pd.DataFrame, tol: float = 1e-6) -> pd.Series:
-        return self(experiments) <= 0 + tol
-
-    def __str__(self):
-        return f"{self.expression}<=0"