286 add surrogate models that can extrapolate

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,
 ]
 
 

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, 80)),
+        ]
+    )
+    outputs = [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

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, 80)),
+        ]
+    )
+    outputs = [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