#!/usr/bin/env python3
# Copyright (c) Meta Platforms, Inc. and affiliates.
#
# This source code is licensed under the MIT license found in the
# LICENSE file in the root directory of this source tree.
r"""
Utilities for multi-objective acquisition functions.
"""
from __future__ import annotations
import math
import warnings
from math import ceil
from typing import Any, Callable, Optional
import torch
from botorch.acquisition import monte_carlo # noqa F401
from botorch.acquisition.multi_objective.objective import (
IdentityMCMultiOutputObjective,
MCMultiOutputObjective,
)
from botorch.exceptions.errors import UnsupportedError
from botorch.exceptions.warnings import BotorchWarning
from botorch.models.deterministic import GenericDeterministicModel
from botorch.models.fully_bayesian import MCMC_DIM
from botorch.models.model import Model
from botorch.sampling.get_sampler import get_sampler
from botorch.sampling.pathwise.posterior_samplers import get_matheron_path_model
from botorch.utils.multi_objective.box_decompositions.box_decomposition import (
BoxDecomposition,
)
from botorch.utils.multi_objective.box_decompositions.box_decomposition_list import (
BoxDecompositionList,
)
from botorch.utils.multi_objective.box_decompositions.dominated import (
DominatedPartitioning,
)
from botorch.utils.multi_objective.pareto import is_non_dominated
from botorch.utils.objective import compute_feasibility_indicator
from botorch.utils.sampling import draw_sobol_samples
from botorch.utils.transforms import is_ensemble
from torch import Tensor
[docs]
def get_default_partitioning_alpha(num_objectives: int) -> float:
r"""Determines an approximation level based on the number of objectives.
If `alpha` is 0, FastNondominatedPartitioning should be used. Otherwise,
an approximate NondominatedPartitioning should be used with approximation
level `alpha`.
Args:
num_objectives: the number of objectives.
Returns:
The approximation level `alpha`.
"""
if num_objectives <= 4:
return 0.0
elif num_objectives > 6:
warnings.warn("EHVI works best for less than 7 objectives.", BotorchWarning)
return 10 ** (-8 + num_objectives)
[docs]
def prune_inferior_points_multi_objective(
model: Model,
X: Tensor,
ref_point: Tensor,
objective: Optional[MCMultiOutputObjective] = None,
constraints: Optional[list[Callable[[Tensor], Tensor]]] = None,
num_samples: int = 2048,
max_frac: float = 1.0,
marginalize_dim: Optional[int] = None,
) -> Tensor:
r"""Prune points from an input tensor that are unlikely to be pareto optimal.
Given a model, an objective, and an input tensor `X`, this function returns
the subset of points in `X` that have some probability of being pareto
optimal, better than the reference point, and feasible. This function uses
sampling to estimate the probabilities, the higher the number of points `n`
in `X` the higher the number of samples `num_samples` should be to obtain
accurate estimates.
Args:
model: A fitted model. Batched models are currently not supported.
X: An input tensor of shape `n x d`. Batched inputs are currently not
supported.
ref_point: The reference point.
objective: The objective under which to evaluate the posterior.
constraints: A list of callables, each mapping a Tensor of dimension
`sample_shape x batch-shape x q x m` to a Tensor of dimension
`sample_shape x batch-shape x q`, where negative values imply
feasibility.
num_samples: The number of samples used to compute empirical
probabilities of being the best point.
max_frac: The maximum fraction of points to retain. Must satisfy
`0 < max_frac <= 1`. Ensures that the number of elements in the
returned tensor does not exceed `ceil(max_frac * n)`.
marginalize_dim: A batch dimension that should be marginalized.
For example, this is useful when using a batched fully Bayesian
model.
Returns:
A `n' x d` with subset of points in `X`, where
n' = min(N_nz, ceil(max_frac * n))
with `N_nz` the number of points in `X` that have non-zero (empirical,
under `num_samples` samples) probability of being pareto optimal.
"""
if marginalize_dim is None and is_ensemble(model):
# TODO: Properly deal with marginalizing fully Bayesian models
marginalize_dim = MCMC_DIM
if X.ndim > 2:
# TODO: support batched inputs (req. dealing with ragged tensors)
raise UnsupportedError(
"Batched inputs `X` are currently unsupported by "
"prune_inferior_points_multi_objective"
)
if X.size(-2) == 0:
raise ValueError("X must have at least one point.")
if max_frac <= 0 or max_frac > 1.0:
raise ValueError(f"max_frac must take values in (0, 1], is {max_frac}")
max_points = math.ceil(max_frac * X.size(-2))
with torch.no_grad():
posterior = model.posterior(X=X)
sampler = get_sampler(posterior, sample_shape=torch.Size([num_samples]))
samples = sampler(posterior)
if objective is None:
objective = IdentityMCMultiOutputObjective()
obj_vals = objective(samples, X=X)
if obj_vals.ndim > 3:
if obj_vals.ndim == 4 and marginalize_dim is not None:
obj_vals = obj_vals.mean(dim=marginalize_dim)
else:
# TODO: support batched inputs (req. dealing with ragged tensors)
raise UnsupportedError(
"Models with multiple batch dims are currently unsupported by"
" prune_inferior_points_multi_objective."
)
infeas = ~compute_feasibility_indicator(
constraints=constraints,
samples=samples,
marginalize_dim=marginalize_dim,
)
if infeas.any():
obj_vals[infeas] = ref_point
pareto_mask = is_non_dominated(obj_vals, deduplicate=False) & (
obj_vals > ref_point
).all(dim=-1)
probs = pareto_mask.to(dtype=X.dtype).mean(dim=0)
idcs = probs.nonzero().view(-1)
if idcs.shape[0] > max_points:
counts, order_idcs = torch.sort(probs, descending=True)
idcs = order_idcs[:max_points]
effective_n_w = obj_vals.shape[-2] // X.shape[-2]
idcs = (idcs / effective_n_w).long().unique()
return X[idcs]
[docs]
def compute_sample_box_decomposition(
pareto_fronts: Tensor,
partitioning: BoxDecomposition = DominatedPartitioning,
maximize: bool = True,
num_constraints: Optional[int] = 0,
) -> Tensor:
r"""Computes the box decomposition associated with some sampled optimal
objectives. This also supports the single-objective and constrained optimization
setting. An objective `y` is feasible if `y <= 0`.
To take advantage of batch computations, we pad the hypercell bounds with a
`2 x (M + K)`-dim Tensor of zeros `[0, 0]`.
Args:
pareto_fronts: A `num_pareto_samples x num_pareto_points x M` dim Tensor
containing the sampled optimal set of objectives.
partitioning: A `BoxDecomposition` module that is used to obtain the
hyper-rectangle bounds for integration. In the unconstrained case, this
gives the partition of the dominated space. In the constrained case, this
gives the partition of the feasible dominated space union the infeasible
space.
maximize: If true, the box-decomposition is computed assuming maximization.
num_constraints: The number of constraints `K`.
Returns:
A `num_pareto_samples x 2 x J x (M + K)`-dim Tensor containing the bounds for
the hyper-rectangles. The number `J` is the smallest number of boxes needed
to partition all the Pareto samples.
"""
tkwargs = {"dtype": pareto_fronts.dtype, "device": pareto_fronts.device}
# We will later compute `norm.log_prob(NEG_INF)`, this is `-inf` if `NEG_INF` is
# too small.
NEG_INF = -1e10
if pareto_fronts.ndim != 3:
raise UnsupportedError(
"Currently this only supports Pareto fronts of the shape "
"`num_pareto_samples x num_pareto_points x num_objectives`."
)
num_pareto_samples = pareto_fronts.shape[0]
M = pareto_fronts.shape[-1]
K = num_constraints
ref_point = torch.ones(M, **tkwargs) * NEG_INF
weight = 1.0 if maximize else -1.0
if M == 1:
# Only consider a Pareto front with one element.
extreme_values = weight * torch.max(weight * pareto_fronts, dim=-2).values
ref_point = weight * ref_point.expand(extreme_values.shape)
if maximize:
hypercell_bounds = torch.stack(
[ref_point, extreme_values], axis=-2
).unsqueeze(-1)
else:
hypercell_bounds = torch.stack(
[extreme_values, ref_point], axis=-2
).unsqueeze(-1)
else:
bd_list = []
for i in range(num_pareto_samples):
bd_list = bd_list + [
partitioning(ref_point=ref_point, Y=weight * pareto_fronts[i, :, :])
]
# `num_pareto_samples x 2 x J x (M + K)`
hypercell_bounds = (
BoxDecompositionList(*bd_list).get_hypercell_bounds().movedim(0, 1)
)
# If minimizing, then the bounds should be negated and flipped
if not maximize:
hypercell_bounds = weight * torch.flip(hypercell_bounds, dims=[1])
# Add an extra box for the inequality constraint.
if K > 0:
# `num_pareto_samples x 2 x (J - 1) x K`
feasible_boxes = torch.zeros(
hypercell_bounds.shape[:-1] + torch.Size([K]), **tkwargs
)
feasible_boxes[..., 0, :, :] = NEG_INF
# `num_pareto_samples x 2 x (J - 1) x (M + K)`
hypercell_bounds = torch.cat([hypercell_bounds, feasible_boxes], dim=-1)
# `num_pareto_samples x 2 x 1 x (M + K)`
infeasible_box = torch.zeros(
hypercell_bounds.shape[:-2] + torch.Size([1, M + K]), **tkwargs
)
infeasible_box[..., 1, :, M:] = -NEG_INF
infeasible_box[..., 0, :, 0:M] = NEG_INF
infeasible_box[..., 1, :, 0:M] = -NEG_INF
# `num_pareto_samples x 2 x J x (M + K)`
hypercell_bounds = torch.cat([hypercell_bounds, infeasible_box], dim=-2)
# `num_pareto_samples x 2 x J x (M + K)`
return hypercell_bounds
[docs]
def random_search_optimizer(
model: GenericDeterministicModel,
bounds: Tensor,
num_points: int,
maximize: bool,
pop_size: int = 1024,
max_tries: int = 10,
) -> tuple[Tensor, Tensor]:
r"""Optimize a function via random search.
Args:
model: The model.
bounds: A `2 x d`-dim Tensor containing the input bounds.
num_points: The number of optimal points to be outputted.
maximize: If true, we consider a maximization problem.
pop_size: The number of function evaluations per try.
max_tries: The maximum number of tries.
Returns:
A two-element tuple containing
- A `num_points x d`-dim Tensor containing the collection of optimal inputs.
- A `num_points x M`-dim Tensor containing the collection of optimal
objectives.
"""
tkwargs = {"dtype": bounds.dtype, "device": bounds.device}
weight = 1.0 if maximize else -1.0
optimal_inputs = torch.tensor([], **tkwargs)
optimal_outputs = torch.tensor([], **tkwargs)
num_tries = 0
ratio = 2
while ratio > 1 and num_tries < max_tries:
X = draw_sobol_samples(bounds=bounds, n=pop_size, q=1).squeeze(-2)
Y = model.posterior(X).mean
X_aug = torch.cat([optimal_inputs, X], dim=0)
Y_aug = torch.cat([optimal_outputs, Y], dim=0)
pareto_mask = is_non_dominated(weight * Y_aug)
optimal_inputs = X_aug[pareto_mask]
optimal_outputs = Y_aug[pareto_mask]
num_found = len(optimal_inputs)
ratio = ceil(num_points / num_found)
num_tries = num_tries + 1
# If maximum number of retries exceeded throw out a runtime error.
if ratio > 1:
error_text = f"Only found {num_found} optimal points instead of {num_points}."
raise RuntimeError(error_text)
else:
return optimal_inputs[:num_points], optimal_outputs[:num_points]
[docs]
def sample_optimal_points(
model: Model,
bounds: Tensor,
num_samples: int,
num_points: int,
optimizer: Callable[
[GenericDeterministicModel, Tensor, int, bool, Any], tuple[Tensor, Tensor]
] = random_search_optimizer,
maximize: bool = True,
optimizer_kwargs: Optional[dict[str, Any]] = None,
) -> tuple[Tensor, Tensor]:
r"""Compute a collection of optimal inputs and outputs from samples of a Gaussian
Process (GP).
Steps:
(1) The samples are generated using random Fourier features (RFFs).
(2) The samples are optimized sequentially using an optimizer.
TODO: We can generalize the GP sampling step to accommodate for other sampling
strategies rather than restricting to RFFs e.g. decoupled sampling.
TODO: Currently this defaults to random search optimization, might want to
explore some other alternatives.
Args:
model: The model. This does not support models which include fantasy
observations.
bounds: A `2 x d`-dim Tensor containing the input bounds.
num_samples: The number of GP samples.
num_points: The number of optimal points to be outputted.
optimizer: A callable that solves the deterministic optimization problem.
maximize: If true, we consider a maximization problem.
optimizer_kwargs: The additional arguments for the optimizer.
Returns:
A two-element tuple containing
- A `num_samples x num_points x d`-dim Tensor containing the collection of
optimal inputs.
- A `num_samples x num_points x M`-dim Tensor containing the collection of
optimal objectives.
"""
tkwargs: dict[str, Any] = {"dtype": bounds.dtype, "device": bounds.device}
M = model.num_outputs
d = bounds.shape[-1]
if M == 1:
if num_points > 1:
raise UnsupportedError(
"For single-objective optimization `num_points` should be 1."
)
if optimizer_kwargs is None:
optimizer_kwargs = {}
pareto_sets = torch.zeros((num_samples, num_points, d), **tkwargs)
pareto_fronts = torch.zeros((num_samples, num_points, M), **tkwargs)
for i in range(num_samples):
sample_i = get_matheron_path_model(model=model)
ps_i, pf_i = optimizer(
model=sample_i,
bounds=bounds,
num_points=num_points,
maximize=maximize,
**optimizer_kwargs,
)
pareto_sets[i, ...] = ps_i
pareto_fronts[i, ...] = pf_i
return pareto_sets, pareto_fronts
