From e3fe5e8cd6c846896d10ad03bc32cc29011f6e45 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Thu, 5 Oct 2023 13:18:21 +0200
Subject: [PATCH 01/24] add polynomial kernel

---
 bofire/data_models/kernels/api.py        |  3 +++
 bofire/data_models/kernels/continuous.py |  6 ++++++
 bofire/kernels/mapper.py                 | 15 +++++++++++++++
 tests/bofire/data_models/test_kernels.py | 21 +++++++++++++++++++++
 4 files changed, 45 insertions(+)

diff --git a/bofire/data_models/kernels/api.py b/bofire/data_models/kernels/api.py
index 4f9eaaa63..975be871a 100644
--- a/bofire/data_models/kernels/api.py
+++ b/bofire/data_models/kernels/api.py
@@ -13,6 +13,7 @@
     ContinuousKernel,
     LinearKernel,
     MaternKernel,
+    PolynomialKernel,
     RBFKernel,
 )
 from bofire.data_models.kernels.kernel import Kernel
@@ -23,6 +24,7 @@
 AnyContinuousKernel = Union[
     MaternKernel,
     LinearKernel,
+    PolynomialKernel,
     RBFKernel,
 ]
 
@@ -36,6 +38,7 @@
     ScaleKernel,
     HammondDistanceKernel,
     LinearKernel,
+    PolynomialKernel,
     MaternKernel,
     RBFKernel,
     TanimotoKernel,
diff --git a/bofire/data_models/kernels/continuous.py b/bofire/data_models/kernels/continuous.py
index 6c68e6391..9925a411c 100644
--- a/bofire/data_models/kernels/continuous.py
+++ b/bofire/data_models/kernels/continuous.py
@@ -24,3 +24,9 @@ class MaternKernel(ContinuousKernel):
 class LinearKernel(ContinuousKernel):
     type: Literal["LinearKernel"] = "LinearKernel"
     variance_prior: Optional[AnyPrior] = None
+
+
+class PolynomialKernel(ContinuousKernel):
+    type: Literal["PolynomialKernel"] = "PolynomialKernel"
+    offset_prior: Optional[AnyPrior] = None
+    degree: int = 2
diff --git a/bofire/kernels/mapper.py b/bofire/kernels/mapper.py
index 33bd0c9c5..ce95cf042 100644
--- a/bofire/kernels/mapper.py
+++ b/bofire/kernels/mapper.py
@@ -57,6 +57,20 @@ def map_LinearKernel(
     )
 
 
+def map_PolynomialKernel(
+    data_model: data_models.PolynomialKernel,
+    batch_shape: torch.Size,
+    ard_num_dims: int,
+    active_dims: List[int],
+) -> gpytorch.kernels.PolynomialKernel:
+    return gpytorch.kernels.PolynomialKernel(
+        batch_shape=batch_shape,
+        active_dims=active_dims,
+        power=data_model.power,
+        offset_prior=priors.map(data_model.offset_prior),
+    )
+
+
 def map_AdditiveKernel(
     data_model: data_models.AdditiveKernel,
     batch_shape: torch.Size,
@@ -131,6 +145,7 @@ def map_TanimotoKernel(
     data_models.RBFKernel: map_RBFKernel,
     data_models.MaternKernel: map_MaternKernel,
     data_models.LinearKernel: map_LinearKernel,
+    data_models.PolynomialKernel: map_PolynomialKernel,
     data_models.AdditiveKernel: map_AdditiveKernel,
     data_models.MultiplicativeKernel: map_MultiplicativeKernel,
     data_models.ScaleKernel: map_ScaleKernel,
diff --git a/tests/bofire/data_models/test_kernels.py b/tests/bofire/data_models/test_kernels.py
index 1f7936e76..39984db43 100644
--- a/tests/bofire/data_models/test_kernels.py
+++ b/tests/bofire/data_models/test_kernels.py
@@ -14,6 +14,7 @@
     LinearKernel,
     MaternKernel,
     MultiplicativeKernel,
+    PolynomialKernel,
     RBFKernel,
     ScaleKernel,
     TanimotoKernel,
@@ -154,6 +155,26 @@ def test_scale_kernel():
     assert hasattr(k, "outputscale_prior") is False
 
 
+def test_poly_kernel():
+    kernel = PolynomialKernel(degree=2, offset_prior=BOTORCH_SCALE_PRIOR())
+    k = kernels.map(
+        kernel,
+        batch_shape=torch.Size(),
+        ard_num_dims=10,
+        active_dims=list(range(5)),
+    )
+    assert hasattr(k, "offset_prior")
+    assert isinstance(k.offset_prior, gpytorch.priors.GammaPrior)
+    kernel = PolynomialKernel(degree=2)
+    k = kernels.map(
+        kernel,
+        batch_shape=torch.Size(),
+        ard_num_dims=10,
+        active_dims=list(range(5)),
+    )
+    assert hasattr(k, "offset_prior") is False
+
+
 @pytest.mark.parametrize(
     "kernel, ard_num_dims, active_dims, expected_kernel",
     [

From 342c3bc8cd6ab74b7518b3d070c6a28f42269c7b Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Thu, 5 Oct 2023 13:37:00 +0200
Subject: [PATCH 02/24] add polynomial kernel

---
 bofire/data_models/kernels/api.py        | 1 +
 bofire/data_models/kernels/continuous.py | 2 +-
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/bofire/data_models/kernels/api.py b/bofire/data_models/kernels/api.py
index 975be871a..02e4bda76 100644
--- a/bofire/data_models/kernels/api.py
+++ b/bofire/data_models/kernels/api.py
@@ -25,6 +25,7 @@
     MaternKernel,
     LinearKernel,
     PolynomialKernel,
+    PolynomialKernel,
     RBFKernel,
 ]
 
diff --git a/bofire/data_models/kernels/continuous.py b/bofire/data_models/kernels/continuous.py
index 9925a411c..57a5da643 100644
--- a/bofire/data_models/kernels/continuous.py
+++ b/bofire/data_models/kernels/continuous.py
@@ -29,4 +29,4 @@ class LinearKernel(ContinuousKernel):
 class PolynomialKernel(ContinuousKernel):
     type: Literal["PolynomialKernel"] = "PolynomialKernel"
     offset_prior: Optional[AnyPrior] = None
-    degree: int = 2
+    power: int = 2

From 300c656f32214bca46a2c42755ddfc2693366177 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Thu, 5 Oct 2023 13:45:12 +0200
Subject: [PATCH 03/24] add polynomial kernel

---
 bofire/kernels/mapper.py | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/bofire/kernels/mapper.py b/bofire/kernels/mapper.py
index ce95cf042..91f117636 100644
--- a/bofire/kernels/mapper.py
+++ b/bofire/kernels/mapper.py
@@ -67,7 +67,9 @@ def map_PolynomialKernel(
         batch_shape=batch_shape,
         active_dims=active_dims,
         power=data_model.power,
-        offset_prior=priors.map(data_model.offset_prior),
+        offset_prior=priors.map(data_model.offset_prior)
+        if data_model.offset_prior is not None
+        else None,
     )
 
 

From 1092002e42b91c77db8882bce84486b4f5fc9a2b Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Thu, 5 Oct 2023 13:58:44 +0200
Subject: [PATCH 04/24] add polynomial kernel

---
 tests/bofire/data_models/test_kernels.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/tests/bofire/data_models/test_kernels.py b/tests/bofire/data_models/test_kernels.py
index 39984db43..c2d5d7ed1 100644
--- a/tests/bofire/data_models/test_kernels.py
+++ b/tests/bofire/data_models/test_kernels.py
@@ -156,7 +156,7 @@ def test_scale_kernel():
 
 
 def test_poly_kernel():
-    kernel = PolynomialKernel(degree=2, offset_prior=BOTORCH_SCALE_PRIOR())
+    kernel = PolynomialKernel(power=2, offset_prior=BOTORCH_SCALE_PRIOR())
     k = kernels.map(
         kernel,
         batch_shape=torch.Size(),
@@ -165,7 +165,7 @@ def test_poly_kernel():
     )
     assert hasattr(k, "offset_prior")
     assert isinstance(k.offset_prior, gpytorch.priors.GammaPrior)
-    kernel = PolynomialKernel(degree=2)
+    kernel = PolynomialKernel(power=2)
     k = kernels.map(
         kernel,
         batch_shape=torch.Size(),

From 4ea3a08757528bdea41da76abad2a636f04993ed Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Thu, 5 Oct 2023 14:23:48 +0200
Subject: [PATCH 05/24] add quadratic surrogate

---
 bofire/data_models/surrogates/api.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/bofire/data_models/surrogates/api.py b/bofire/data_models/surrogates/api.py
index 3ba5749e7..eaf44e852 100644
--- a/bofire/data_models/surrogates/api.py
+++ b/bofire/data_models/surrogates/api.py
@@ -15,6 +15,7 @@
         MixedSingleTaskGPSurrogate,
     )
     from bofire.data_models.surrogates.mlp import MLPEnsemble
+    from bofire.data_models.surrogates.quadratic import QuadraticSurrogate
     from bofire.data_models.surrogates.random_forest import RandomForestSurrogate
     from bofire.data_models.surrogates.single_task_gp import (
         SingleTaskGPHyperconfig,
@@ -36,6 +37,7 @@
         SaasSingleTaskGPSurrogate,
         XGBoostSurrogate,
         LinearSurrogate,
+        QuadraticSurrogate,
         TanimotoGPSurrogate,
     ]
 
@@ -47,6 +49,7 @@
         SaasSingleTaskGPSurrogate,
         XGBoostSurrogate,
         LinearSurrogate,
+        QuadraticSurrogate,
         TanimotoGPSurrogate,
     ]
 except ImportError:

From 2a2baecbd3012bd5b034766962f73d0380ac71ea Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Thu, 5 Oct 2023 14:32:16 +0200
Subject: [PATCH 06/24] adding linear kernel not necessary

---
 bofire/data_models/kernels/api.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/bofire/data_models/kernels/api.py b/bofire/data_models/kernels/api.py
index 02e4bda76..975be871a 100644
--- a/bofire/data_models/kernels/api.py
+++ b/bofire/data_models/kernels/api.py
@@ -25,7 +25,6 @@
     MaternKernel,
     LinearKernel,
     PolynomialKernel,
-    PolynomialKernel,
     RBFKernel,
 ]
 

From c95f26ca278341b70b0ab6409348499582dd77a9 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Thu, 5 Oct 2023 14:52:12 +0200
Subject: [PATCH 07/24] adding linear kernel not necessary

---
 bofire/data_models/surrogates/quadratic.py | 22 +++++++++++
 tests/bofire/surrogates/test_quadratic.py  | 43 ++++++++++++++++++++++
 2 files changed, 65 insertions(+)
 create mode 100644 bofire/data_models/surrogates/quadratic.py
 create mode 100644 tests/bofire/surrogates/test_quadratic.py

diff --git a/bofire/data_models/surrogates/quadratic.py b/bofire/data_models/surrogates/quadratic.py
new file mode 100644
index 000000000..c9291dda6
--- /dev/null
+++ b/bofire/data_models/surrogates/quadratic.py
@@ -0,0 +1,22 @@
+from typing import Literal
+
+from pydantic import Field
+
+from bofire.data_models.kernels.api import (
+    LinearKernel,
+    PolynomialKernel,
+)
+from bofire.data_models.priors.api import BOTORCH_NOISE_PRIOR, AnyPrior
+
+# from bofire.data_models.strategies.api import FactorialStrategy
+from bofire.data_models.surrogates.botorch import BotorchSurrogate
+from bofire.data_models.surrogates.scaler import ScalerEnum
+from bofire.data_models.surrogates.trainable import TrainableSurrogate
+
+
+class QuadraticSurrogate(BotorchSurrogate, TrainableSurrogate):
+    type: Literal["QuadraticSurrogate"] = "QuadraticSurrogate"
+
+    kernel: LinearKernel = Field(default_factory=lambda: PolynomialKernel(power=2))
+    noise_prior: AnyPrior = Field(default_factory=lambda: BOTORCH_NOISE_PRIOR())
+    scaler: ScalerEnum = ScalerEnum.NORMALIZE
diff --git a/tests/bofire/surrogates/test_quadratic.py b/tests/bofire/surrogates/test_quadratic.py
new file mode 100644
index 000000000..43cd61362
--- /dev/null
+++ b/tests/bofire/surrogates/test_quadratic.py
@@ -0,0 +1,43 @@
+import numpy as np
+from pandas.testing import assert_frame_equal
+
+import bofire.surrogates.api as surrogates
+from bofire.data_models.domain.api import Inputs, Outputs
+from bofire.data_models.features.api import ContinuousInput, ContinuousOutput
+from bofire.data_models.kernels.api import PolynomialKernel
+from bofire.data_models.surrogates.api import QuadraticSurrogate
+
+
+def test_QuadraticSurrogate():
+    N_EXPERIMENTS = 10
+
+    inputs = Inputs(
+        features=[
+            ContinuousInput(key="a", bounds=(0, 40)),
+            ContinuousInput(key="b", bounds=(20, 60)),
+        ]
+    )
+    outputs = Outputs(features=[ContinuousOutput(key="c")])
+
+    experiments = inputs.sample(N_EXPERIMENTS)
+    experiments["c"] = (
+        experiments["a"] * 2.2
+        + experiments["b"] * -0.05
+        + experiments["b"]
+        + np.random.normal(loc=0, scale=5, size=N_EXPERIMENTS)
+    )
+    experiments["valid_c"] = 1
+
+    surrogate_data = QuadraticSurrogate(inputs=inputs, outputs=outputs)
+    surrogate = surrogates.map(surrogate_data)
+
+    assert isinstance(surrogate, surrogates.SingleTaskGPSurrogate)
+    assert isinstance(surrogate.kernel, PolynomialKernel(power=2))
+
+    # check dump
+    surrogate.fit(experiments=experiments)
+    preds = surrogate.predict(experiments)
+    dump = surrogate.dumps()
+    surrogate.loads(dump)
+    preds2 = surrogate.predict(experiments)
+    assert_frame_equal(preds, preds2)

From 6e0fbc921fc0fc87f263d747c26d1b001528508a Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Thu, 5 Oct 2023 15:11:10 +0200
Subject: [PATCH 08/24] adding linear kernel not necessary

---
 bofire/surrogates/mapper.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/bofire/surrogates/mapper.py b/bofire/surrogates/mapper.py
index 5be8d4f3e..88c7616f1 100644
--- a/bofire/surrogates/mapper.py
+++ b/bofire/surrogates/mapper.py
@@ -19,6 +19,7 @@
     data_models.SaasSingleTaskGPSurrogate: SaasSingleTaskGPSurrogate,
     data_models.XGBoostSurrogate: XGBoostSurrogate,
     data_models.LinearSurrogate: SingleTaskGPSurrogate,
+    data_models.QuadraticSurrogate: SingleTaskGPSurrogate,
     data_models.TanimotoGPSurrogate: SingleTaskGPSurrogate,
 }
 

From 26be3f6473f95d6332bf41309f75d00f6117c687 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Thu, 5 Oct 2023 15:23:04 +0200
Subject: [PATCH 09/24] fix test

---
 tests/bofire/surrogates/test_quadratic.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/bofire/surrogates/test_quadratic.py b/tests/bofire/surrogates/test_quadratic.py
index 43cd61362..149c4989d 100644
--- a/tests/bofire/surrogates/test_quadratic.py
+++ b/tests/bofire/surrogates/test_quadratic.py
@@ -32,7 +32,7 @@ def test_QuadraticSurrogate():
     surrogate = surrogates.map(surrogate_data)
 
     assert isinstance(surrogate, surrogates.SingleTaskGPSurrogate)
-    assert isinstance(surrogate.kernel, PolynomialKernel(power=2))
+    assert isinstance(surrogate.kernel, PolynomialKernel)
 
     # check dump
     surrogate.fit(experiments=experiments)

From dab5f7f51111376871dee83360dc48d5ec6a2a4b Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Thu, 5 Oct 2023 15:42:27 +0200
Subject: [PATCH 10/24] change kernel tzpe hint

---
 bofire/data_models/surrogates/quadratic.py | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/bofire/data_models/surrogates/quadratic.py b/bofire/data_models/surrogates/quadratic.py
index c9291dda6..8677acfd0 100644
--- a/bofire/data_models/surrogates/quadratic.py
+++ b/bofire/data_models/surrogates/quadratic.py
@@ -3,7 +3,6 @@
 from pydantic import Field
 
 from bofire.data_models.kernels.api import (
-    LinearKernel,
     PolynomialKernel,
 )
 from bofire.data_models.priors.api import BOTORCH_NOISE_PRIOR, AnyPrior
@@ -17,6 +16,6 @@
 class QuadraticSurrogate(BotorchSurrogate, TrainableSurrogate):
     type: Literal["QuadraticSurrogate"] = "QuadraticSurrogate"
 
-    kernel: LinearKernel = Field(default_factory=lambda: PolynomialKernel(power=2))
+    kernel: PolynomialKernel = Field(default_factory=lambda: PolynomialKernel(power=2))
     noise_prior: AnyPrior = Field(default_factory=lambda: BOTORCH_NOISE_PRIOR())
     scaler: ScalerEnum = ScalerEnum.NORMALIZE

From a7bf562b3991e8f94409df8c80224d0bde5ce0a4 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Fri, 6 Oct 2023 14:58:16 +0200
Subject: [PATCH 11/24] generalize quadratic surrogate

---
 bofire/data_models/surrogates/api.py       |  6 +--
 bofire/data_models/surrogates/quadratic.py | 21 -----------
 bofire/surrogates/mapper.py                |  2 +-
 tests/bofire/surrogates/test_quadratic.py  | 43 ----------------------
 4 files changed, 4 insertions(+), 68 deletions(-)
 delete mode 100644 bofire/data_models/surrogates/quadratic.py
 delete mode 100644 tests/bofire/surrogates/test_quadratic.py

diff --git a/bofire/data_models/surrogates/api.py b/bofire/data_models/surrogates/api.py
index eaf44e852..cf8109636 100644
--- a/bofire/data_models/surrogates/api.py
+++ b/bofire/data_models/surrogates/api.py
@@ -15,7 +15,7 @@
         MixedSingleTaskGPSurrogate,
     )
     from bofire.data_models.surrogates.mlp import MLPEnsemble
-    from bofire.data_models.surrogates.quadratic import QuadraticSurrogate
+    from bofire.data_models.surrogates.polynomial import PolynomialSurrogate
     from bofire.data_models.surrogates.random_forest import RandomForestSurrogate
     from bofire.data_models.surrogates.single_task_gp import (
         SingleTaskGPHyperconfig,
@@ -37,7 +37,7 @@
         SaasSingleTaskGPSurrogate,
         XGBoostSurrogate,
         LinearSurrogate,
-        QuadraticSurrogate,
+        PolynomialSurrogate,
         TanimotoGPSurrogate,
     ]
 
@@ -49,7 +49,7 @@
         SaasSingleTaskGPSurrogate,
         XGBoostSurrogate,
         LinearSurrogate,
-        QuadraticSurrogate,
+        PolynomialSurrogate,
         TanimotoGPSurrogate,
     ]
 except ImportError:
diff --git a/bofire/data_models/surrogates/quadratic.py b/bofire/data_models/surrogates/quadratic.py
deleted file mode 100644
index 8677acfd0..000000000
--- a/bofire/data_models/surrogates/quadratic.py
+++ /dev/null
@@ -1,21 +0,0 @@
-from typing import Literal
-
-from pydantic import Field
-
-from bofire.data_models.kernels.api import (
-    PolynomialKernel,
-)
-from bofire.data_models.priors.api import BOTORCH_NOISE_PRIOR, AnyPrior
-
-# from bofire.data_models.strategies.api import FactorialStrategy
-from bofire.data_models.surrogates.botorch import BotorchSurrogate
-from bofire.data_models.surrogates.scaler import ScalerEnum
-from bofire.data_models.surrogates.trainable import TrainableSurrogate
-
-
-class QuadraticSurrogate(BotorchSurrogate, TrainableSurrogate):
-    type: Literal["QuadraticSurrogate"] = "QuadraticSurrogate"
-
-    kernel: PolynomialKernel = Field(default_factory=lambda: PolynomialKernel(power=2))
-    noise_prior: AnyPrior = Field(default_factory=lambda: BOTORCH_NOISE_PRIOR())
-    scaler: ScalerEnum = ScalerEnum.NORMALIZE
diff --git a/bofire/surrogates/mapper.py b/bofire/surrogates/mapper.py
index 88c7616f1..a4f588085 100644
--- a/bofire/surrogates/mapper.py
+++ b/bofire/surrogates/mapper.py
@@ -19,7 +19,7 @@
     data_models.SaasSingleTaskGPSurrogate: SaasSingleTaskGPSurrogate,
     data_models.XGBoostSurrogate: XGBoostSurrogate,
     data_models.LinearSurrogate: SingleTaskGPSurrogate,
-    data_models.QuadraticSurrogate: SingleTaskGPSurrogate,
+    data_models.PolynomialSurrogate: SingleTaskGPSurrogate,
     data_models.TanimotoGPSurrogate: SingleTaskGPSurrogate,
 }
 
diff --git a/tests/bofire/surrogates/test_quadratic.py b/tests/bofire/surrogates/test_quadratic.py
deleted file mode 100644
index 149c4989d..000000000
--- a/tests/bofire/surrogates/test_quadratic.py
+++ /dev/null
@@ -1,43 +0,0 @@
-import numpy as np
-from pandas.testing import assert_frame_equal
-
-import bofire.surrogates.api as surrogates
-from bofire.data_models.domain.api import Inputs, Outputs
-from bofire.data_models.features.api import ContinuousInput, ContinuousOutput
-from bofire.data_models.kernels.api import PolynomialKernel
-from bofire.data_models.surrogates.api import QuadraticSurrogate
-
-
-def test_QuadraticSurrogate():
-    N_EXPERIMENTS = 10
-
-    inputs = Inputs(
-        features=[
-            ContinuousInput(key="a", bounds=(0, 40)),
-            ContinuousInput(key="b", bounds=(20, 60)),
-        ]
-    )
-    outputs = Outputs(features=[ContinuousOutput(key="c")])
-
-    experiments = inputs.sample(N_EXPERIMENTS)
-    experiments["c"] = (
-        experiments["a"] * 2.2
-        + experiments["b"] * -0.05
-        + experiments["b"]
-        + np.random.normal(loc=0, scale=5, size=N_EXPERIMENTS)
-    )
-    experiments["valid_c"] = 1
-
-    surrogate_data = QuadraticSurrogate(inputs=inputs, outputs=outputs)
-    surrogate = surrogates.map(surrogate_data)
-
-    assert isinstance(surrogate, surrogates.SingleTaskGPSurrogate)
-    assert isinstance(surrogate.kernel, PolynomialKernel)
-
-    # check dump
-    surrogate.fit(experiments=experiments)
-    preds = surrogate.predict(experiments)
-    dump = surrogate.dumps()
-    surrogate.loads(dump)
-    preds2 = surrogate.predict(experiments)
-    assert_frame_equal(preds, preds2)

From 62d79089202ea3d836667e0bba2bc83b625a03c8 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Fri, 6 Oct 2023 15:01:42 +0200
Subject: [PATCH 12/24] generalize quadratic surrogate

---
 bofire/data_models/surrogates/polynomial.py | 24 ++++++++++++
 tests/bofire/surrogates/test_polynomial.py  | 43 +++++++++++++++++++++
 2 files changed, 67 insertions(+)
 create mode 100644 bofire/data_models/surrogates/polynomial.py
 create mode 100644 tests/bofire/surrogates/test_polynomial.py

diff --git a/bofire/data_models/surrogates/polynomial.py b/bofire/data_models/surrogates/polynomial.py
new file mode 100644
index 000000000..5503db11d
--- /dev/null
+++ b/bofire/data_models/surrogates/polynomial.py
@@ -0,0 +1,24 @@
+from typing import Literal
+
+from pydantic import Field
+
+from bofire.data_models.kernels.api import (
+    PolynomialKernel,
+)
+from bofire.data_models.priors.api import BOTORCH_NOISE_PRIOR, AnyPrior
+
+# from bofire.data_models.strategies.api import FactorialStrategy
+from bofire.data_models.surrogates.botorch import BotorchSurrogate
+from bofire.data_models.surrogates.scaler import ScalerEnum
+from bofire.data_models.surrogates.trainable import TrainableSurrogate
+
+
+class PolynomialSurrogate(BotorchSurrogate, TrainableSurrogate):
+    type: Literal["PolynomialSurrogate"] = "PolynomialSurrogate"
+    noise_prior: AnyPrior = Field(default_factory=lambda: BOTORCH_NOISE_PRIOR())
+    scaler: ScalerEnum = ScalerEnum.NORMALIZE
+
+    def __init__(self, power=2):
+        self.kernel: PolynomialKernel = Field(
+            default_factory=lambda: PolynomialKernel(power=power)
+        )
diff --git a/tests/bofire/surrogates/test_polynomial.py b/tests/bofire/surrogates/test_polynomial.py
new file mode 100644
index 000000000..f6b504cf4
--- /dev/null
+++ b/tests/bofire/surrogates/test_polynomial.py
@@ -0,0 +1,43 @@
+import numpy as np
+from pandas.testing import assert_frame_equal
+
+import bofire.surrogates.api as surrogates
+from bofire.data_models.domain.api import Inputs, Outputs
+from bofire.data_models.features.api import ContinuousInput, ContinuousOutput
+from bofire.data_models.kernels.api import PolynomialKernel
+from bofire.data_models.surrogates.api import PolynomialSurrogate
+
+
+def test_QuadraticSurrogate():
+    N_EXPERIMENTS = 10
+
+    inputs = Inputs(
+        features=[
+            ContinuousInput(key="a", bounds=(0, 40)),
+            ContinuousInput(key="b", bounds=(20, 60)),
+        ]
+    )
+    outputs = Outputs(features=[ContinuousOutput(key="c")])
+
+    experiments = inputs.sample(N_EXPERIMENTS)
+    experiments["c"] = (
+        experiments["a"] * 2.2
+        + experiments["b"] * -0.05
+        + experiments["b"]
+        + np.random.normal(loc=0, scale=5, size=N_EXPERIMENTS)
+    )
+    experiments["valid_c"] = 1
+
+    surrogate_data = PolynomialSurrogate(inputs=inputs, outputs=outputs, power=2)
+    surrogate = surrogates.map(surrogate_data)
+
+    assert isinstance(surrogate, surrogates.SingleTaskGPSurrogate)
+    assert isinstance(surrogate.kernel, PolynomialKernel)
+
+    # check dump
+    surrogate.fit(experiments=experiments)
+    preds = surrogate.predict(experiments)
+    dump = surrogate.dumps()
+    surrogate.loads(dump)
+    preds2 = surrogate.predict(experiments)
+    assert_frame_equal(preds, preds2)

From ebbff71e98234d8cd113fa32369698c8981aea2f Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Fri, 6 Oct 2023 15:19:47 +0200
Subject: [PATCH 13/24] generalize quadratic surrogate

---
 bofire/data_models/surrogates/quadratic.py | 21 -----------
 tests/bofire/surrogates/test_quadratic.py  | 43 ----------------------
 2 files changed, 64 deletions(-)
 delete mode 100644 bofire/data_models/surrogates/quadratic.py
 delete mode 100644 tests/bofire/surrogates/test_quadratic.py

diff --git a/bofire/data_models/surrogates/quadratic.py b/bofire/data_models/surrogates/quadratic.py
deleted file mode 100644
index 8677acfd0..000000000
--- a/bofire/data_models/surrogates/quadratic.py
+++ /dev/null
@@ -1,21 +0,0 @@
-from typing import Literal
-
-from pydantic import Field
-
-from bofire.data_models.kernels.api import (
-    PolynomialKernel,
-)
-from bofire.data_models.priors.api import BOTORCH_NOISE_PRIOR, AnyPrior
-
-# from bofire.data_models.strategies.api import FactorialStrategy
-from bofire.data_models.surrogates.botorch import BotorchSurrogate
-from bofire.data_models.surrogates.scaler import ScalerEnum
-from bofire.data_models.surrogates.trainable import TrainableSurrogate
-
-
-class QuadraticSurrogate(BotorchSurrogate, TrainableSurrogate):
-    type: Literal["QuadraticSurrogate"] = "QuadraticSurrogate"
-
-    kernel: PolynomialKernel = Field(default_factory=lambda: PolynomialKernel(power=2))
-    noise_prior: AnyPrior = Field(default_factory=lambda: BOTORCH_NOISE_PRIOR())
-    scaler: ScalerEnum = ScalerEnum.NORMALIZE
diff --git a/tests/bofire/surrogates/test_quadratic.py b/tests/bofire/surrogates/test_quadratic.py
deleted file mode 100644
index 149c4989d..000000000
--- a/tests/bofire/surrogates/test_quadratic.py
+++ /dev/null
@@ -1,43 +0,0 @@
-import numpy as np
-from pandas.testing import assert_frame_equal
-
-import bofire.surrogates.api as surrogates
-from bofire.data_models.domain.api import Inputs, Outputs
-from bofire.data_models.features.api import ContinuousInput, ContinuousOutput
-from bofire.data_models.kernels.api import PolynomialKernel
-from bofire.data_models.surrogates.api import QuadraticSurrogate
-
-
-def test_QuadraticSurrogate():
-    N_EXPERIMENTS = 10
-
-    inputs = Inputs(
-        features=[
-            ContinuousInput(key="a", bounds=(0, 40)),
-            ContinuousInput(key="b", bounds=(20, 60)),
-        ]
-    )
-    outputs = Outputs(features=[ContinuousOutput(key="c")])
-
-    experiments = inputs.sample(N_EXPERIMENTS)
-    experiments["c"] = (
-        experiments["a"] * 2.2
-        + experiments["b"] * -0.05
-        + experiments["b"]
-        + np.random.normal(loc=0, scale=5, size=N_EXPERIMENTS)
-    )
-    experiments["valid_c"] = 1
-
-    surrogate_data = QuadraticSurrogate(inputs=inputs, outputs=outputs)
-    surrogate = surrogates.map(surrogate_data)
-
-    assert isinstance(surrogate, surrogates.SingleTaskGPSurrogate)
-    assert isinstance(surrogate.kernel, PolynomialKernel)
-
-    # check dump
-    surrogate.fit(experiments=experiments)
-    preds = surrogate.predict(experiments)
-    dump = surrogate.dumps()
-    surrogate.loads(dump)
-    preds2 = surrogate.predict(experiments)
-    assert_frame_equal(preds, preds2)

From 081ab8fe9a78d49cce4e9179dab268e8e4037e6c Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Fri, 6 Oct 2023 15:35:25 +0200
Subject: [PATCH 14/24] fix init

---
 bofire/data_models/surrogates/polynomial.py | 19 ++++++++++++++++++-
 1 file changed, 18 insertions(+), 1 deletion(-)

diff --git a/bofire/data_models/surrogates/polynomial.py b/bofire/data_models/surrogates/polynomial.py
index 5503db11d..4c812a179 100644
--- a/bofire/data_models/surrogates/polynomial.py
+++ b/bofire/data_models/surrogates/polynomial.py
@@ -2,6 +2,8 @@
 
 from pydantic import Field
 
+from bofire.data_models.domain.api import Inputs, Outputs
+from bofire.data_models.features.api import TInputTransformSpecs
 from bofire.data_models.kernels.api import (
     PolynomialKernel,
 )
@@ -18,7 +20,22 @@ class PolynomialSurrogate(BotorchSurrogate, TrainableSurrogate):
     noise_prior: AnyPrior = Field(default_factory=lambda: BOTORCH_NOISE_PRIOR())
     scaler: ScalerEnum = ScalerEnum.NORMALIZE
 
-    def __init__(self, power=2):
+    def __init__(
+        self,
+        type: str,
+        inputs: Inputs,
+        outputs: Outputs,
+        power: int,
+        input_preprocessing_specs: TInputTransformSpecs = dict,
+        dump: str | None = None,
+    ):
+        super().__init__(
+            type=type,
+            inputs=inputs,
+            outputs=outputs,
+            input_preprocessing_specs=input_preprocessing_specs,
+            dump=dump,
+        )
         self.kernel: PolynomialKernel = Field(
             default_factory=lambda: PolynomialKernel(power=power)
         )

From a0551b75733958696a61d043576d508f9dbd816f Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Fri, 6 Oct 2023 15:38:23 +0200
Subject: [PATCH 15/24] fix init

---
 bofire/data_models/surrogates/polynomial.py | 5 -----
 1 file changed, 5 deletions(-)

diff --git a/bofire/data_models/surrogates/polynomial.py b/bofire/data_models/surrogates/polynomial.py
index 4c812a179..028c694b7 100644
--- a/bofire/data_models/surrogates/polynomial.py
+++ b/bofire/data_models/surrogates/polynomial.py
@@ -3,7 +3,6 @@
 from pydantic import Field
 
 from bofire.data_models.domain.api import Inputs, Outputs
-from bofire.data_models.features.api import TInputTransformSpecs
 from bofire.data_models.kernels.api import (
     PolynomialKernel,
 )
@@ -26,15 +25,11 @@ def __init__(
         inputs: Inputs,
         outputs: Outputs,
         power: int,
-        input_preprocessing_specs: TInputTransformSpecs = dict,
-        dump: str | None = None,
     ):
         super().__init__(
             type=type,
             inputs=inputs,
             outputs=outputs,
-            input_preprocessing_specs=input_preprocessing_specs,
-            dump=dump,
         )
         self.kernel: PolynomialKernel = Field(
             default_factory=lambda: PolynomialKernel(power=power)

From 5bbe12ee89d4d1af6e96df633f609b712d473c53 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Fri, 6 Oct 2023 15:50:50 +0200
Subject: [PATCH 16/24] fix init

---
 bofire/data_models/surrogates/polynomial.py | 2 --
 1 file changed, 2 deletions(-)

diff --git a/bofire/data_models/surrogates/polynomial.py b/bofire/data_models/surrogates/polynomial.py
index 028c694b7..b2c7a72bc 100644
--- a/bofire/data_models/surrogates/polynomial.py
+++ b/bofire/data_models/surrogates/polynomial.py
@@ -21,13 +21,11 @@ class PolynomialSurrogate(BotorchSurrogate, TrainableSurrogate):
 
     def __init__(
         self,
-        type: str,
         inputs: Inputs,
         outputs: Outputs,
         power: int,
     ):
         super().__init__(
-            type=type,
             inputs=inputs,
             outputs=outputs,
         )

From 2ce616ea14cf5180f12bbcd8aefa9c8b5e676fc8 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Fri, 6 Oct 2023 15:51:27 +0200
Subject: [PATCH 17/24] fix init

---
 tests/bofire/surrogates/test_polynomial.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/bofire/surrogates/test_polynomial.py b/tests/bofire/surrogates/test_polynomial.py
index f6b504cf4..1a3557c35 100644
--- a/tests/bofire/surrogates/test_polynomial.py
+++ b/tests/bofire/surrogates/test_polynomial.py
@@ -8,7 +8,7 @@
 from bofire.data_models.surrogates.api import PolynomialSurrogate
 
 
-def test_QuadraticSurrogate():
+def test_polynomial_surrogate():
     N_EXPERIMENTS = 10
 
     inputs = Inputs(

From 4a69e53337951dedcf1219e81ec8cd3e415264b6 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Mon, 9 Oct 2023 15:39:47 +0200
Subject: [PATCH 18/24] fix init

---
 bofire/data_models/surrogates/polynomial.py | 18 ++++++------------
 tests/bofire/surrogates/test_polynomial.py  |  4 +++-
 2 files changed, 9 insertions(+), 13 deletions(-)

diff --git a/bofire/data_models/surrogates/polynomial.py b/bofire/data_models/surrogates/polynomial.py
index b2c7a72bc..bd2225374 100644
--- a/bofire/data_models/surrogates/polynomial.py
+++ b/bofire/data_models/surrogates/polynomial.py
@@ -16,19 +16,13 @@
 
 class PolynomialSurrogate(BotorchSurrogate, TrainableSurrogate):
     type: Literal["PolynomialSurrogate"] = "PolynomialSurrogate"
+
+    kernel: PolynomialKernel = Field(default_factory=lambda: PolynomialKernel(power=2))
     noise_prior: AnyPrior = Field(default_factory=lambda: BOTORCH_NOISE_PRIOR())
     scaler: ScalerEnum = ScalerEnum.NORMALIZE
 
-    def __init__(
-        self,
-        inputs: Inputs,
-        outputs: Outputs,
-        power: int,
-    ):
-        super().__init__(
-            inputs=inputs,
-            outputs=outputs,
-        )
-        self.kernel: PolynomialKernel = Field(
-            default_factory=lambda: PolynomialKernel(power=power)
+    @staticmethod
+    def from_power(power: int, inputs: Inputs, outputs: Outputs):
+        return PolynomialSurrogate(
+            kernel=PolynomialKernel(power=power), inputs=inputs, outputs=outputs
         )
diff --git a/tests/bofire/surrogates/test_polynomial.py b/tests/bofire/surrogates/test_polynomial.py
index 1a3557c35..62fb3238f 100644
--- a/tests/bofire/surrogates/test_polynomial.py
+++ b/tests/bofire/surrogates/test_polynomial.py
@@ -28,7 +28,9 @@ def test_polynomial_surrogate():
     )
     experiments["valid_c"] = 1
 
-    surrogate_data = PolynomialSurrogate(inputs=inputs, outputs=outputs, power=2)
+    surrogate_data = PolynomialSurrogate.from_power(
+        power=2, inputs=inputs, outputs=outputs
+    )
     surrogate = surrogates.map(surrogate_data)
 
     assert isinstance(surrogate, surrogates.SingleTaskGPSurrogate)

From 34aa157668ae4b48ca397858967d1a5f2b2b89e8 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Tue, 10 Oct 2023 16:06:54 +0200
Subject: [PATCH 19/24] add polynomial_surrogate to AnyBotochSurrogate

---
 bofire/data_models/surrogates/botorch_surrogates.py | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/bofire/data_models/surrogates/botorch_surrogates.py b/bofire/data_models/surrogates/botorch_surrogates.py
index b78f6c778..44bdc6b72 100644
--- a/bofire/data_models/surrogates/botorch_surrogates.py
+++ b/bofire/data_models/surrogates/botorch_surrogates.py
@@ -13,6 +13,7 @@
     MixedSingleTaskGPSurrogate,
 )
 from bofire.data_models.surrogates.mlp import MLPEnsemble
+from bofire.data_models.surrogates.polynomial import PolynomialSurrogate
 from bofire.data_models.surrogates.random_forest import RandomForestSurrogate
 from bofire.data_models.surrogates.single_task_gp import SingleTaskGPSurrogate
 from bofire.data_models.surrogates.tanimoto_gp import TanimotoGPSurrogate
@@ -26,6 +27,7 @@
     SaasSingleTaskGPSurrogate,
     TanimotoGPSurrogate,
     LinearSurrogate,
+    PolynomialSurrogate,
 ]
 
 

From 01f5d213fa5c0a1bc71abf6ced642149104a51e3 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Tue, 10 Oct 2023 16:21:05 +0200
Subject: [PATCH 20/24] add test that botorch surrogate can be composed

---
 tests/bofire/surrogates/test_linear.py     | 21 +++++++++++++++++-
 tests/bofire/surrogates/test_polynomial.py | 25 +++++++++++++++++++++-
 2 files changed, 44 insertions(+), 2 deletions(-)

diff --git a/tests/bofire/surrogates/test_linear.py b/tests/bofire/surrogates/test_linear.py
index fe6fbb180..7507b4136 100644
--- a/tests/bofire/surrogates/test_linear.py
+++ b/tests/bofire/surrogates/test_linear.py
@@ -5,7 +5,7 @@
 from bofire.data_models.domain.api import Inputs, Outputs
 from bofire.data_models.features.api import ContinuousInput, ContinuousOutput
 from bofire.data_models.kernels.api import LinearKernel
-from bofire.data_models.surrogates.api import LinearSurrogate
+from bofire.data_models.surrogates.api import BotorchSurrogates, LinearSurrogate
 
 
 def test_LinearSurrogate():
@@ -41,3 +41,22 @@ def test_LinearSurrogate():
     surrogate.loads(dump)
     preds2 = surrogate.predict(experiments)
     assert_frame_equal(preds, preds2)
+
+
+def test_can_define_botorch_surrogate():
+    inputs = Inputs(
+        features=[
+            ContinuousInput(key="a", bounds=(0, 40)),
+            ContinuousInput(key="b", bounds=(20, 60)),
+        ]
+    )
+    outputs = Outputs(features=[ContinuousOutput(key="c"), ContinuousOutput(key="d")])
+    _ = (
+        BotorchSurrogates(
+            surrogates=[
+                LinearSurrogate(inputs=inputs, outputs=Outputs(features=[outputs[0]])),
+                LinearSurrogate(inputs=inputs, outputs=Outputs(features=[outputs[1]])),
+            ]
+        ),
+    )
+    assert True
diff --git a/tests/bofire/surrogates/test_polynomial.py b/tests/bofire/surrogates/test_polynomial.py
index 62fb3238f..b991ed2ea 100644
--- a/tests/bofire/surrogates/test_polynomial.py
+++ b/tests/bofire/surrogates/test_polynomial.py
@@ -5,7 +5,7 @@
 from bofire.data_models.domain.api import Inputs, Outputs
 from bofire.data_models.features.api import ContinuousInput, ContinuousOutput
 from bofire.data_models.kernels.api import PolynomialKernel
-from bofire.data_models.surrogates.api import PolynomialSurrogate
+from bofire.data_models.surrogates.api import BotorchSurrogates, PolynomialSurrogate
 
 
 def test_polynomial_surrogate():
@@ -43,3 +43,26 @@ def test_polynomial_surrogate():
     surrogate.loads(dump)
     preds2 = surrogate.predict(experiments)
     assert_frame_equal(preds, preds2)
+
+
+def test_can_define_botorch_surrogate():
+    inputs = Inputs(
+        features=[
+            ContinuousInput(key="a", bounds=(0, 40)),
+            ContinuousInput(key="b", bounds=(20, 60)),
+        ]
+    )
+    outputs = Outputs(features=[ContinuousOutput(key="c"), ContinuousOutput(key="d")])
+    _ = (
+        BotorchSurrogates(
+            surrogates=[
+                PolynomialSurrogate(
+                    inputs=inputs, outputs=Outputs(features=[outputs[0]])
+                ),
+                PolynomialSurrogate(
+                    inputs=inputs, outputs=Outputs(features=[outputs[1]])
+                ),
+            ]
+        ),
+    )
+    assert True

From 8d1351cb13f70dfcd1f0f631594e2677e6e42c15 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Tue, 10 Oct 2023 16:22:25 +0200
Subject: [PATCH 21/24] add test that botorch surrogate can be composed

---
 tests/bofire/surrogates/test_linear.py     | 2 +-
 tests/bofire/surrogates/test_polynomial.py | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/tests/bofire/surrogates/test_linear.py b/tests/bofire/surrogates/test_linear.py
index 7507b4136..411b238aa 100644
--- a/tests/bofire/surrogates/test_linear.py
+++ b/tests/bofire/surrogates/test_linear.py
@@ -50,7 +50,7 @@ def test_can_define_botorch_surrogate():
             ContinuousInput(key="b", bounds=(20, 60)),
         ]
     )
-    outputs = Outputs(features=[ContinuousOutput(key="c"), ContinuousOutput(key="d")])
+    outputs = [ContinuousOutput(key="c"), ContinuousOutput(key="d")]
     _ = (
         BotorchSurrogates(
             surrogates=[
diff --git a/tests/bofire/surrogates/test_polynomial.py b/tests/bofire/surrogates/test_polynomial.py
index b991ed2ea..60bca638e 100644
--- a/tests/bofire/surrogates/test_polynomial.py
+++ b/tests/bofire/surrogates/test_polynomial.py
@@ -52,7 +52,7 @@ def test_can_define_botorch_surrogate():
             ContinuousInput(key="b", bounds=(20, 60)),
         ]
     )
-    outputs = Outputs(features=[ContinuousOutput(key="c"), ContinuousOutput(key="d")])
+    outputs = [ContinuousOutput(key="c"), ContinuousOutput(key="d")]
     _ = (
         BotorchSurrogates(
             surrogates=[

From 93320de8f007dab51f102f7ae2f16bc8efb7eb85 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Tue, 10 Oct 2023 17:33:14 +0200
Subject: [PATCH 22/24] add test that botorch surrogate can be composed

---
 tests/bofire/surrogates/test_linear.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/bofire/surrogates/test_linear.py b/tests/bofire/surrogates/test_linear.py
index 411b238aa..bb1f611ee 100644
--- a/tests/bofire/surrogates/test_linear.py
+++ b/tests/bofire/surrogates/test_linear.py
@@ -47,7 +47,7 @@ def test_can_define_botorch_surrogate():
     inputs = Inputs(
         features=[
             ContinuousInput(key="a", bounds=(0, 40)),
-            ContinuousInput(key="b", bounds=(20, 60)),
+            ContinuousInput(key="b", bounds=(20, 80)),
         ]
     )
     outputs = [ContinuousOutput(key="c"), ContinuousOutput(key="d")]

From 12a7c0473be916d2773a7afc72a7640178ce4483 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Wed, 11 Oct 2023 09:03:55 +0200
Subject: [PATCH 23/24] add test that botorch surrogate can be composed

---
 tests/bofire/surrogates/test_polynomial.py | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/tests/bofire/surrogates/test_polynomial.py b/tests/bofire/surrogates/test_polynomial.py
index f4acb3022..6e255913b 100644
--- a/tests/bofire/surrogates/test_polynomial.py
+++ b/tests/bofire/surrogates/test_polynomial.py
@@ -44,12 +44,12 @@ def test_polynomial_surrogate():
     preds2 = surrogate.predict(experiments)
     assert_frame_equal(preds, preds2)
 
-    
+
 def test_can_define_botorch_surrogate():
     inputs = Inputs(
         features=[
             ContinuousInput(key="a", bounds=(0, 40)),
-            ContinuousInput(key="b", bounds=(20, 60)),
+            ContinuousInput(key="b", bounds=(20, 80)),
         ]
     )
     outputs = [ContinuousOutput(key="c"), ContinuousOutput(key="d")]
@@ -66,4 +66,3 @@ def test_can_define_botorch_surrogate():
         ),
     )
     assert True
-

From ebb41fc0a0b2906d04ed1fbaa8ee92f6ff0da498 Mon Sep 17 00:00:00 2001
From: linznedd <dominik.linzner@basf.com>
Date: Thu, 12 Oct 2023 08:32:08 +0200
Subject: [PATCH 24/24] add test that botorch surrogate can be composed

---
 tests/bofire/surrogates/test_linear.py     | 3 +--
 tests/bofire/surrogates/test_polynomial.py | 3 +--
 2 files changed, 2 insertions(+), 4 deletions(-)

diff --git a/tests/bofire/surrogates/test_linear.py b/tests/bofire/surrogates/test_linear.py
index bb1f611ee..d9549e328 100644
--- a/tests/bofire/surrogates/test_linear.py
+++ b/tests/bofire/surrogates/test_linear.py
@@ -51,7 +51,7 @@ def test_can_define_botorch_surrogate():
         ]
     )
     outputs = [ContinuousOutput(key="c"), ContinuousOutput(key="d")]
-    _ = (
+    (
         BotorchSurrogates(
             surrogates=[
                 LinearSurrogate(inputs=inputs, outputs=Outputs(features=[outputs[0]])),
@@ -59,4 +59,3 @@ def test_can_define_botorch_surrogate():
             ]
         ),
     )
-    assert True
diff --git a/tests/bofire/surrogates/test_polynomial.py b/tests/bofire/surrogates/test_polynomial.py
index 6e255913b..c8264b9ab 100644
--- a/tests/bofire/surrogates/test_polynomial.py
+++ b/tests/bofire/surrogates/test_polynomial.py
@@ -53,7 +53,7 @@ def test_can_define_botorch_surrogate():
         ]
     )
     outputs = [ContinuousOutput(key="c"), ContinuousOutput(key="d")]
-    _ = (
+    (
         BotorchSurrogates(
             surrogates=[
                 PolynomialSurrogate(
@@ -65,4 +65,3 @@ def test_can_define_botorch_surrogate():
             ]
         ),
     )
-    assert True