Source code for botorch.utils.low_rank

#!/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.

from __future__ import annotations

import torch
from botorch.exceptions.errors import BotorchError
from botorch.posteriors.base_samples import _reshape_base_samples_non_interleaved
from botorch.posteriors.gpytorch import GPyTorchPosterior
from gpytorch.distributions.multitask_multivariate_normal import (
from linear_operator.operators import BlockDiagLinearOperator, LinearOperator

from linear_operator.utils.cholesky import psd_safe_cholesky
from linear_operator.utils.errors import NanError, NotPSDError
from torch import Tensor

[docs]def extract_batch_covar(mt_mvn: MultitaskMultivariateNormal) -> LinearOperator: r"""Extract a batched independent covariance matrix from an MTMVN. Args: mt_mvn: A multi-task multivariate normal with a block diagonal covariance matrix. Returns: A lazy covariance matrix consisting of a batch of the blocks of the diagonal of the MultitaskMultivariateNormal. """ lazy_covar = mt_mvn.lazy_covariance_matrix if not isinstance(lazy_covar, BlockDiagLinearOperator): raise BotorchError( f"Expected BlockDiagLinearOperator, but got {type(lazy_covar)}." ) return lazy_covar.base_linear_op
def _reshape_base_samples( base_samples: Tensor, sample_shape: torch.Size, posterior: GPyTorchPosterior ) -> Tensor: r"""Manipulate shape of base_samples to match `MultivariateNormal.rsample`. This ensure that base_samples are used in the same way as in gpytorch.distributions.MultivariateNormal. For CBD, it is important to ensure that the same base samples are used for the in-sample points here and in the cached box decompositions. Args: base_samples: The base samples. sample_shape: The sample shape. posterior: The joint posterior is over (X_baseline, X). Returns: Reshaped and expanded base samples. """ mvn = posterior.mvn loc = mvn.loc peshape = posterior.event_shape base_samples = base_samples.view( sample_shape + torch.Size([1 for _ in range(loc.ndim - 1)]) + peshape[-2:] ).expand(sample_shape + loc.shape[:-1] + peshape[-2:]) if posterior._is_mt: base_samples = _reshape_base_samples_non_interleaved( mvn=posterior.mvn, base_samples=base_samples, sample_shape=sample_shape ) base_samples = base_samples.reshape( -1, *loc.shape[:-1], mvn.lazy_covariance_matrix.shape[-1] ) base_samples = base_samples.permute(*range(1, loc.dim() + 1), 0) return base_samples.reshape( *peshape[:-2], peshape[-1], peshape[-2], *sample_shape, )
[docs]def sample_cached_cholesky( posterior: GPyTorchPosterior, baseline_L: Tensor, q: int, base_samples: Tensor, sample_shape: torch.Size, max_tries: int = 6, ) -> Tensor: r"""Get posterior samples at the `q` new points from the joint multi-output posterior. Args: posterior: The joint posterior is over (X_baseline, X). baseline_L: The baseline lower triangular cholesky factor. q: The number of new points in X. base_samples: The base samples. sample_shape: The sample shape. max_tries: The number of tries for computing the Cholesky decomposition with increasing jitter. Returns: A `sample_shape x batch_shape x q x m`-dim tensor of posterior samples at the new points. """ # compute bottom left covariance block if isinstance(posterior.mvn, MultitaskMultivariateNormal): lazy_covar = extract_batch_covar(mt_mvn=posterior.mvn) else: lazy_covar = posterior.mvn.lazy_covariance_matrix # Get the `q` new rows of the batched covariance matrix bottom_rows = lazy_covar[..., -q:, :].to_dense() # The covariance in block form is: # [K(X_baseline, X_baseline), K(X_baseline, X)] # [K(X, X_baseline), K(X, X)] # bl := K(X, X_baseline) # br := K(X, X) # Get bottom right block of new covariance bl, br = bottom_rows.split([bottom_rows.shape[-1] - q, q], dim=-1) # Solve Ax = b # where A = K(X_baseline, X_baseline) and b = K(X, X_baseline)^T # and bl_chol := x^T # bl_chol is the new `(batch_shape) x q x n`-dim bottom left block # of the cholesky decomposition # TODO: remove the exception handling, when the pytorch # version requirement is bumped to >= 1.10 try: bl_chol = torch.triangular_solve( bl.transpose(-2, -1), baseline_L, upper=False ).solution.transpose(-2, -1) except RuntimeError as e: if "singular" in str(e): raise NotPSDError(f"triangular_solve failed with RuntimeError: {e}") raise e # Compute the new bottom right block of the Cholesky # decomposition via: # Cholesky(K(X, X) - bl_chol @ bl_chol^T) br_to_chol = br - bl_chol @ bl_chol.transpose(-2, -1) # TODO: technically we should make sure that we add a # consistent nugget to the cached covariance and the new block br_chol = psd_safe_cholesky(br_to_chol, max_tries=max_tries) # Create a `(batch_shape) x q x (n+q)`-dim tensor containing the # `q` new bottom rows of the Cholesky decomposition new_Lq =[bl_chol, br_chol], dim=-1) mean = posterior.mvn.mean base_samples = _reshape_base_samples( base_samples=base_samples, sample_shape=sample_shape, posterior=posterior, ) if not isinstance(posterior.mvn, MultitaskMultivariateNormal): # add output dim mean = mean.unsqueeze(-1) # add batch dim corresponding to output dim new_Lq = new_Lq.unsqueeze(-3) new_mean = mean[..., -q:, :] res = ( new_Lq.matmul(base_samples) .add(new_mean.transpose(-1, -2).unsqueeze(-1)) .permute(-1, *range(posterior.mvn.loc.dim() - 1), -2, -3) .contiguous() ) contains_nans = torch.isnan(res).any() contains_infs = torch.isinf(res).any() if contains_nans or contains_infs: suffix_args = [] if contains_nans: suffix_args.append("nans") if contains_infs: suffix_args.append("infs") suffix = " and ".join(suffix_args) raise NanError(f"Samples contain {suffix}.") return res