Update ConfigSpace, and docs

Author: LukasFehring

docs/advanced_usage/1_components.md

@@ -96,15 +96,18 @@ The acquisition maximizer also incorporates the [Random Design][random-design].
 ## [Initial Design][smac.initial_design.abstract_initial_design]
 
 The surrogate model needs data to be trained. Therefore, the initial design is used to generate the initial data points.
-We provide random, latin hypercube, sobol, factorial and default initial designs. The default initial design uses
-the default configuration from the configuration space and with the factorial initial design, we generate corner
-points of the configuration space. The sobol sequences are an example of quasi-random low-discrepancy sequences and
-the latin hypercube design is a statistical method for generating a near-random sample of parameter values from
+We provide [random][smac.initial_design.random_design], [latin hypercube][smac.initial_design.latin_hypercube_design], [sobol][smac.initial_design.sobol_design], [factorial][smac.initial_design.factorial_design] and [default-based][smac.initial_design.default_design] initial designs. The [default-based][smac.initial_design.default_design] initial design uses
+the default configuration from the configuration space and with the [factorial initial design][smac.initial_design.factorial_design], we generate corner
+points of the configuration space. The [sobol initial design][smac.initial_design.sobol_design] uses quasi-random low-discrepancy sequences and
+the [latin hypercube initial design][smac.initial_design.latin_hypercube_design] is a statistical method for generating a near-random sample of parameter values from
 a multidimensional distribution.
 
 The initial design configurations are yielded by the config selector first. Moreover, the config selector keeps
 track of which configurations already have been returned to make sure a configuration is not returned twice.
 
+!!! warning
+    Distributions provided in the initial design are ignored. 
+
 [](){#random-design}
 ## [Random Design][smac.initial_design.random_design]
 

examples/1_basics/6_priors.py

@@ -192,10 +192,10 @@ def train(self, config: Configuration, seed: int = 0) -> float:
 
 if __name__ == "__main__":
     mlp = MLP()
-    default_config = mlp.configspace.get_default_configuration()
+    default_config = mlp.prior_configspace.get_default_configuration()
 
     # Define our environment variables
-    scenario = Scenario(mlp.configspace, n_trials=40)
+    scenario = Scenario(mlp.prior_configspace, n_trials=40)
 
     # We also want to include our default configuration in the initial design
     initial_design = HyperparameterOptimizationFacade.get_initial_design(

smac/initial_design/random_design.py

@@ -3,6 +3,7 @@
 from ConfigSpace import Configuration
 
 from smac.initial_design.abstract_initial_design import AbstractInitialDesign
+from smac.utils.configspace import create_uniform_configspace_copy
 
 __copyright__ = "Copyright 2025, Leibniz University Hanover, Institute of AI"
 __license__ = "3-clause BSD"
@@ -12,10 +13,12 @@ class RandomInitialDesign(AbstractInitialDesign):
     """Initial design that evaluates random configurations."""
 
     def _select_configurations(self) -> list[Configuration]:
+        uniform_configspace = create_uniform_configspace_copy(self._configspace)
+
         if self._n_configs == 1:
-            configs = [self._configspace.sample_configuration()]
+            configs = [uniform_configspace.sample_configuration()]
         else:
-            configs = self._configspace.sample_configuration(size=self._n_configs)
+            configs = uniform_configspace.sample_configuration(size=self._n_configs)
         for config in configs:
             config.origin = "Initial Design: Random"
         return configs

smac/utils/configspace.py

@@ -11,6 +11,7 @@
     BetaIntegerHyperparameter,
     CategoricalHyperparameter,
     Constant,
+    FloatHyperparameter,
     IntegerHyperparameter,
     NormalFloatHyperparameter,
     NormalIntegerHyperparameter,
@@ -206,12 +207,13 @@ def transform_continuous_designs(
     configs : list[Configuration]
         Continuous transformed configs.
     """
-    params = configspace.get_hyperparameters()
+    params = list(configspace.values())
     for idx, param in enumerate(params):
-        if isinstance(param, IntegerHyperparameter):
-            design[:, idx] = param._inverse_transform(param._transform(design[:, idx]))
-        elif isinstance(param, NumericalHyperparameter):
-            continue
+        if isinstance(param, NumericalHyperparameter):
+            if isinstance(param, IntegerHyperparameter):
+                design[:, idx] = param.to_vector(param.to_value(design[:, idx]))
+            elif isinstance(param, NumericalHyperparameter) and not isinstance(param, IntegerHyperparameter):
+                continue
         elif isinstance(param, Constant):
             design_ = np.zeros(np.array(design.shape) + np.array((0, 1)))
             design_[:, :idx] = design[:, :idx]
@@ -243,73 +245,37 @@ def transform_continuous_designs(
     return configs
 
 
-# def check_subspace_points(
-#     X: np.ndarray,
-#     cont_dims: np.ndarray | list = [],
-#     cat_dims: np.ndarray | list = [],
-#     bounds_cont: np.ndarray | None = None,
-#     bounds_cat: list[tuple] | None = None,
-#     expand_bound: bool = False,
-# ) -> np.ndarray:
-#     """Check which points are place inside a given subspace.
-
-#     Parameters
-#     ----------
-#     X: Optional[np.ndarray(N,D)],
-#         points to be checked, where D = D_cont + D_cat
-#     cont_dims: Union[np.ndarray(D_cont), List]
-#         which dimensions represent continuous hyperparameters
-#     cat_dims: Union[np.ndarray(D_cat), List]
-#         which dimensions represent categorical hyperparameters
-#     bounds_cont: optional[List[Tuple]]
-#         subspaces bounds of categorical hyperparameters, its length is the number of continuous hyperparameters
-#     bounds_cat: Optional[List[Tuple]]
-#         subspaces bounds of continuous hyperparameters, its length is the number of categorical hyperparameters
-#     expand_bound: bool
-#         if the bound needs to be expanded to contain more points rather than the points inside the subregion
-#     Return
-#     ----------
-#     indices_in_ss:np.ndarray(N)
-#         indices of data that included in subspaces
-#     """
-#     if len(X.shape) == 1:
-#         X = X[np.newaxis, :]
-#     if len(cont_dims) == 0 and len(cat_dims) == 0:
-#         return np.ones(X.shape[0], dtype=bool)
-
-#     if len(cont_dims) > 0:
-#         if bounds_cont is None:
-#             raise ValueError("bounds_cont must be given if cont_dims provided")
-
-#         if len(bounds_cont.shape) != 2 or bounds_cont.shape[1] != 2 or bounds_cont.shape[0] != len(cont_dims):
-#             raise ValueError(
-#                 f"bounds_cont (with shape  {bounds_cont.shape}) should be an array with shape of"
-#                 f"({len(cont_dims)}, 2)"
-#             )
-
-#         data_in_ss = np.all(X[:, cont_dims] <= bounds_cont[:, 1], axis=1) & np.all(
-#             X[:, cont_dims] >= bounds_cont[:, 0], axis=1
-#         )
-
-#         if expand_bound:
-#             bound_left = bounds_cont[:, 0] - np.min(X[data_in_ss][:, cont_dims] - bounds_cont[:, 0], axis=0)
-#             bound_right = bounds_cont[:, 1] + np.min(bounds_cont[:, 1] - X[data_in_ss][:, cont_dims], axis=0)
-#             data_in_ss = np.all(X[:, cont_dims] <= bound_right, axis=1) & np.all(X[:, cont_dims] >= bound_left,
-# axis=1)
-#     else:
-#         data_in_ss = np.ones(X.shape[0], dtype=bool)
-
-#     if len(cat_dims) == 0:
-#         return data_in_ss
-#     if bounds_cat is None:
-#         raise ValueError("bounds_cat must be given if cat_dims provided")
-
-#     if len(bounds_cat) != len(cat_dims):
-#         raise ValueError(
-#             f"bounds_cat ({len(bounds_cat)}) and cat_dims ({len(cat_dims)}) must have " f"the same number of elements"
-#         )
-
-#     for bound_cat, cat_dim in zip(bounds_cat, cat_dims):
-#         data_in_ss &= np.in1d(X[:, cat_dim], bound_cat)
-
-#     return data_in_ss
+def create_uniform_configspace_copy(
+    configspace: ConfigurationSpace,
+) -> ConfigurationSpace:
+    """Creates a copy of the given configuration space with uniform transformed hyperparameters.
+
+    Parameters
+    ----------
+    configspace : ConfigurationSpace
+        The configuration space to be transformed.
+
+    Returns
+    -------
+    ConfigurationSpace
+        A new configuration space with uniform transformed hyperparameters.
+    """
+    configspace_name = configspace.name
+    configspace_meta = configspace.meta
+    random_state = configspace.random.get_state()
+    new_configuration_space = ConfigurationSpace(name=configspace_name, meta=configspace_meta)
+    new_configuration_space.random.set_state(random_state)
+
+    for hyperparameter in configspace.values():
+        if isinstance(hyperparameter, CategoricalHyperparameter):
+            new_hyperparameter = hyperparameter.to_uniform()
+        elif isinstance(hyperparameter, IntegerHyperparameter):
+            new_hyperparameter = hyperparameter.to_uniform()
+        elif isinstance(hyperparameter, FloatHyperparameter):
+            new_hyperparameter = hyperparameter.to_uniform()
+        else:
+            new_hyperparameter = hyperparameter
+        new_configuration_space.add(new_hyperparameter)
+    conditions = configspace.conditions
+    new_configuration_space.add(conditions)
+    return new_configuration_space

tests/test_utils/test_configspace.py

@@ -0,0 +1,129 @@
+import pytest
+from ConfigSpace import (
+    BetaFloatHyperparameter,
+    BetaIntegerHyperparameter,
+    CategoricalHyperparameter,
+    ConfigurationSpace,
+    Constant,
+    NormalFloatHyperparameter,
+    NormalIntegerHyperparameter,
+    UniformFloatHyperparameter,
+    UniformIntegerHyperparameter,
+)
+from smac.utils.configspace import create_uniform_configspace_copy
+
+
+@pytest.fixture
+def non_uniform_configspace():
+    configspace = ConfigurationSpace(
+        name="test_configspace", seed=42, meta={"info": "test configspace"}
+    )
+    configspace.add(
+        BetaFloatHyperparameter(
+            "beta_float",
+            alpha=2.0,
+            beta=5.0,
+            lower=0.0,
+            upper=1.0,
+            default_value=0.5,
+            log=False,
+        )
+    )
+    configspace.add(
+        BetaIntegerHyperparameter(
+            "beta_int",
+            alpha=2.0,
+            beta=5.0,
+            lower=1,
+            upper=10,
+            default_value=5,
+            log=False,
+        )
+    )
+    configspace.add(
+        NormalFloatHyperparameter(
+            "normal_float",
+            mu=0.0,
+            sigma=1.0,
+            lower=-3.0,
+            upper=3.0,
+            default_value=0.0,
+            log=False,
+        )
+    )
+    configspace.add(
+        NormalIntegerHyperparameter(
+            "normal_int", mu=5, sigma=2, lower=1, upper=10, default_value=5, log=False
+        )
+    )
+    configspace.add(
+        UniformFloatHyperparameter(
+            "uniform_float", lower=0.0, upper=10.0, default_value=5.0, log=False
+        )
+    )
+    configspace.add(
+        UniformIntegerHyperparameter(
+            "uniform_int", lower=1, upper=100, default_value=50, log=False
+        )
+    )
+    configspace.add(
+        CategoricalHyperparameter(
+            "categorical",
+            choices=["red", "green", "blue"],
+            default_value="green",
+            weights=[0.2, 0.5, 0.3],
+        )
+    )
+    configspace.add(Constant("constant", value=3.14))
+    return configspace
+
+
+@pytest.fixture
+def uniform_configspace():
+    configspace = ConfigurationSpace(
+        name="test_configspace", seed=42, meta={"info": "test configspace"}
+    )
+    configspace.add(
+        UniformFloatHyperparameter(
+            "beta_float", lower=0.0, upper=1.0, default_value=0.5, log=False
+        )
+    )
+    configspace.add(
+        UniformIntegerHyperparameter(
+            "beta_int", lower=1, upper=10, default_value=5, log=False
+        )
+    )
+    configspace.add(
+        UniformFloatHyperparameter(
+            "normal_float", lower=-3.0, upper=3.0, default_value=0.0, log=False
+        )
+    )
+    configspace.add(
+        UniformIntegerHyperparameter(
+            "normal_int", lower=1, upper=10, default_value=5, log=False
+        )
+    )
+    configspace.add(
+        UniformFloatHyperparameter(
+            "uniform_float", lower=0.0, upper=10.0, default_value=5.0, log=False
+        )
+    )
+    configspace.add(
+        UniformIntegerHyperparameter(
+            "uniform_int", lower=1, upper=100, default_value=50, log=False
+        )
+    )
+    configspace.add(
+        CategoricalHyperparameter(
+            "categorical", choices=["red", "green", "blue"], default_value="green"
+        )
+    )
+    configspace.add(Constant("constant", value=3.14))
+    return configspace
+
+
+def test_create_uniform_configspace_copy(
+    non_uniform_configspace: ConfigurationSpace, uniform_configspace: ConfigurationSpace
+):
+    adapted_configspace = create_uniform_configspace_copy(non_uniform_configspace)
+    assert adapted_configspace == uniform_configspace