Add PosteriorTransform to get_optimal_samples and optimize_posterior_…

…samples (pytorch#2576)

Summary:

Added `posterior_transform` arg to get_optimal_samples to enable posterior sampling-based (xES, TestSet IG) acquisition functions with minimization problems. Intended use in one-shot settings.

Reviewed By: saitcakmak

Differential Revision: D64266499

botorch/acquisition/input_constructors.py

@@ -1800,7 +1800,6 @@ def construct_inputs_qJES(
     model: Model,
     bounds: list[tuple[float, float]],
     num_optima: int = 64,
-    maximize: bool = True,
     condition_noiseless: bool = True,
     X_pending: Tensor | None = None,
     estimation_type: str = "LB",
@@ -1811,15 +1810,13 @@ def construct_inputs_qJES(
         model=model,
         bounds=torch.as_tensor(bounds, dtype=dtype).T,
         num_optima=num_optima,
-        maximize=maximize,
     )
 
     inputs = {
         "model": model,
         "optimal_inputs": optimal_inputs,
         "optimal_outputs": optimal_outputs,
         "condition_noiseless": condition_noiseless,
-        "maximize": maximize,
         "X_pending": X_pending,
         "estimation_type": estimation_type,
         "num_samples": num_samples,

botorch/acquisition/utils.py

@@ -18,6 +18,7 @@
     IdentityMCObjective,
     MCAcquisitionObjective,
     PosteriorTransform,
+    ScalarizedPosteriorTransform,
 )
 from botorch.exceptions.errors import (
     BotorchTensorDimensionError,
@@ -28,10 +29,11 @@
 from botorch.models.model import Model
 from botorch.sampling.base import MCSampler
 from botorch.sampling.get_sampler import get_sampler
-from botorch.sampling.pathwise import draw_matheron_paths
+from botorch.sampling.pathwise.posterior_samplers import get_matheron_path_model
 from botorch.utils.objective import compute_feasibility_indicator
 from botorch.utils.sampling import optimize_posterior_samples
 from botorch.utils.transforms import is_ensemble, normalize_indices
+from gpytorch.models import GP
 from torch import Tensor
 
 
@@ -486,36 +488,62 @@ def project_to_sample_points(X: Tensor, sample_points: Tensor) -> Tensor:
 
 
 def get_optimal_samples(
-    model: Model,
+    model: GP,
     bounds: Tensor,
     num_optima: int,
     raw_samples: int = 1024,
     num_restarts: int = 20,
-    maximize: bool = True,
+    posterior_transform: ScalarizedPosteriorTransform | None = None,
+    objective: MCAcquisitionObjective | None = None,
+    return_transformed: bool = False,
 ) -> tuple[Tensor, Tensor]:
     """Draws sample paths from the posterior and maximizes the samples using GD.
 
     Args:
-        model (Model): The model from which samples are drawn.
-        bounds: (Tensor): Bounds of the search space. If the model inputs are
+        model: The model from which samples are drawn.
+        bounds: Bounds of the search space. If the model inputs are
             normalized, the bounds should be normalized as well.
-        num_optima (int): The number of paths to be drawn and optimized.
-        raw_samples (int, optional): The number of candidates randomly sample.
+        num_optima: The number of paths to be drawn and optimized.
+        raw_samples: The number of candidates randomly sample.
             Defaults to 1024.
-        num_restarts (int, optional): The number of candidates to do gradient-based
+        num_restarts: The number of candidates to do gradient-based
             optimization on. Defaults to 20.
-        maximize: Whether to maximize or minimize the samples.
+        posterior_transform: A ScalarizedPosteriorTransform (may e.g. be used to
+            scalarize multi-output models or negate the objective).
+        objective: An MCAcquisitionObjective, used to negate the objective or otherwise
+            transform sample outputs. Cannot be combined with `posterior_transform`.
+        return_transformed: If True, return the transformed samples.
+
     Returns:
-        Tuple[Tensor, Tensor]: The optimal input locations and corresponding
-        outputs, x* and f*.
+        The optimal input locations and corresponding outputs, x* and f*.
 
     """
-    paths = draw_matheron_paths(model, sample_shape=torch.Size([num_optima]))
+    if posterior_transform and not isinstance(
+        posterior_transform, ScalarizedPosteriorTransform
+    ):
+        raise ValueError(
+            "Only the ScalarizedPosteriorTransform is supported for "
+            "get_optimal_samples."
+        )
+    if posterior_transform and objective:
+        raise ValueError(
+            "Only one of `posterior_transform` and `objective` can be specified."
+        )
+
+    if posterior_transform:
+        sample_transform = posterior_transform.evaluate
+    elif objective:
+        sample_transform = objective
+    else:
+        sample_transform = None
+
+    paths = get_matheron_path_model(model=model, sample_shape=torch.Size([num_optima]))
     optimal_inputs, optimal_outputs = optimize_posterior_samples(
-        paths,
+        paths=paths,
         bounds=bounds,
         raw_samples=raw_samples,
         num_restarts=num_restarts,
-        maximize=maximize,
+        sample_transform=sample_transform,
+        return_transformed=return_transformed,
     )
     return optimal_inputs, optimal_outputs

botorch/utils/sampling.py

@@ -19,9 +19,9 @@
 import warnings
 
 from abc import ABC, abstractmethod
-from collections.abc import Generator, Iterable
+from collections.abc import Callable, Generator, Iterable
 from contextlib import contextmanager
-from typing import Any, TYPE_CHECKING
+from typing import TYPE_CHECKING
 
 import numpy as np
 import numpy.typing as npt
@@ -37,7 +37,9 @@
 
 
 if TYPE_CHECKING:
-    from botorch.sampling.pathwise.paths import SamplePath  # pragma: no cover
+    from botorch.models.deterministic import (  # pragma: no cover
+        GenericDeterministicModel,
+    )
 
 
 @contextmanager
@@ -989,68 +991,76 @@ def sparse_to_dense_constraints(
 
 
 def optimize_posterior_samples(
-    paths: SamplePath,
+    paths: GenericDeterministicModel,
     bounds: Tensor,
-    candidates: Tensor | None = None,
-    raw_samples: int | None = 1024,
+    raw_samples: int = 1024,
     num_restarts: int = 20,
-    maximize: bool = True,
-    **kwargs: Any,
+    sample_transform: Callable[[Tensor], Tensor] | None = None,
+    return_transformed: bool = False,
 ) -> tuple[Tensor, Tensor]:
-    r"""Cheaply maximizes posterior samples by random querying followed by vanilla
-    gradient descent on the best num_restarts points.
+    r"""Cheaply maximizes posterior samples by random querying followed by
+    gradient-based optimization using SciPy's L-BFGS-B routine.
 
     Args:
         paths: Random Fourier Feature-based sample paths from the GP
         bounds: The bounds on the search space.
-        candidates: A priori good candidates (typically previous design points)
-            which acts as extra initial guesses for the optimization routine.
         raw_samples: The number of samples with which to query the samples initially.
         num_restarts: The number of points selected for gradient-based optimization.
-        maximize: Boolean indicating whether to maimize or minimize
+        sample_transform: A callable transform of the sample outputs (e.g.
+            MCAcquisitionObjective or ScalarizedPosteriorTransform.evaluate) used to
+            negate the objective or otherwise transform the output.
+        return_transformed: A boolean indicating whether to return the transformed
+            or non-transformed samples.
 
     Returns:
         A two-element tuple containing:
             - X_opt: A `num_optima x [batch_size] x d`-dim tensor of optimal inputs x*.
-            - f_opt: A `num_optima x [batch_size] x 1`-dim tensor of optimal outputs f*.
+            - f_opt: A `num_optima x [batch_size] x m`-dim, optionally
+                `num_optima x [batch_size] x 1`-dim,  tensor of optimal outputs f*.
     """
-    if maximize:
-
-        def path_func(x):
-            return paths(x)
 
-    else:
+    def path_func(x) -> Tensor:
+        res = paths(x)
+        if sample_transform:
+            res = sample_transform(res)
 
-        def path_func(x):
-            return -paths(x)
+        return res.squeeze(-1)
 
     candidate_set = unnormalize(
-        SobolEngine(dimension=bounds.shape[1], scramble=True).draw(raw_samples), bounds
+        SobolEngine(dimension=bounds.shape[1], scramble=True).draw(n=raw_samples),
+        bounds=bounds,
     )
-
     # queries all samples on all candidates - output shape
     # raw_samples * num_optima * num_models
     candidate_queries = path_func(candidate_set)
     argtop_k = torch.topk(candidate_queries, num_restarts, dim=-1).indices
     X_top_k = candidate_set[argtop_k, :]
 
     # to avoid circular import, the import occurs here
-    from botorch.generation.gen import gen_candidates_torch
+    from botorch.generation.gen import gen_candidates_scipy
 
-    X_top_k, f_top_k = gen_candidates_torch(
-        X_top_k, path_func, lower_bounds=bounds[0], upper_bounds=bounds[1], **kwargs
+    X_top_k, f_top_k = gen_candidates_scipy(
+        X_top_k,
+        path_func,
+        lower_bounds=bounds[0],
+        upper_bounds=bounds[1],
     )
     f_opt, arg_opt = f_top_k.max(dim=-1, keepdim=True)
 
     # For each sample (and possibly for every model in the batch of models), this
     # retrieves the argmax. We flatten, pick out the indices and then reshape to
     # the original batch shapes (so instead of pickig out the argmax of a
     # (3, 7, num_restarts, D)) along the num_restarts dim, we pick it out of a
-    # (21  , num_restarts, D)
+    # (21, num_restarts, D)
     final_shape = candidate_queries.shape[:-1]
     X_opt = X_top_k.reshape(final_shape.numel(), num_restarts, -1)[
         torch.arange(final_shape.numel()), arg_opt.flatten()
     ].reshape(*final_shape, -1)
-    if not maximize:
-        f_opt = -f_opt
+
+    # if we return transformed, we do not need to pass the samples through paths
+    # paths a second time but rather just return the transformed optimal values
+    if return_transformed:
+        return X_opt, f_opt
+
+    f_opt = paths(X_opt.unsqueeze(-2)).squeeze(-2)
     return X_opt, f_opt

botorch_community/acquisition/input_constructors.py

@@ -72,7 +72,6 @@ def construct_inputs_SCoreBO(
         model=model,
         bounds=torch.as_tensor(bounds, dtype=dtype).T,
         num_optima=num_optima,
-        maximize=maximize,
     )
 
     inputs = {

test/acquisition/test_input_constructors.py

@@ -1620,10 +1620,8 @@ def test_construct_inputs_jes(self) -> None:
             training_data=self.blockX_blockY,
             bounds=self.bounds,
             num_optima=17,
-            maximize=False,
         )
 
-        self.assertFalse(kwargs["maximize"])
         self.assertEqual(self.blockX_blockY[0].X.dtype, kwargs["optimal_inputs"].dtype)
         self.assertEqual(len(kwargs["optimal_inputs"]), 17)
         self.assertEqual(len(kwargs["optimal_outputs"]), 17)