High Dimensions and the Changing Landscape of Bayesian Optimization
A widely repeated rule of thumb says that Bayesian optimization works on a handful of inputs and stops working somewhere past 10 or 20. Frazier's tutorial, a preprint that many papers cite, describes the method as "best-suited for optimization over continuous domains of less than 20 dimensions" (Frazier, 2018), and a 2025 paper summarizes the common view as "the number of optimization variables should not exceed 15 or 20" (Xu et al., 2025b). For preferential Bayesian optimization (PBO) the rule looked even safer, since a comparison carries at most one bit and the methods of Chapter 19 were almost never tested above 20 dimensions.
Between 2024 and September 2026, research on Bayesian optimization with scalar feedback (the ordinary setting of Part III, where each evaluation returns a number) changed in four ways that matter for preferences. The failure in high dimension was traced to the lengthscale prior and its initialization rather than to the dimension itself. Pretrained surrogates entered the main software library. Language models entered optimization loops. And cost-aware stopping rules acquired guarantees. This chapter takes them in that order and asks, for each, what carries over to a pairwise comparison likelihood.
Sources cited in the introduction 2
- Frazier (2018) A Tutorial on Bayesian Optimization
- Xu et al. (2025b) Standard Gaussian Process is All You Need for High-Dimensional Bayesian Optimization
30.1 The diagnosis: lengthscale priors #
The quantity at the center of the story is the lengthscale of the kernel (Section 9.1, Section 9.2), roughly how far one must move along an input before the function's value is essentially unrelated to where it started. Software places a prior on it and fits it by maximizing the marginal likelihood plus the log prior (Section 9.4), starting from the prior's mode, its most probable value, and following gradients.
30.1.1 Four papers, one diagnosis #
Hvarfner et al. (2024) (ICML 2024) attributed the failure of standard Gaussian process Bayesian optimization in high dimension to the complexity that the usual priors impose on the objective: with lengthscales of a fixed size, a function of many inputs is assumed to be far too complex to learn from the available data. Their fix is to scale the lengthscale prior with the dimension. With that change, standard Bayesian optimization performed best on three of the five real tasks (all but Mopta08 and Ant), ahead of methods designed specifically for high dimension. They also observed what the usual prior does to the search: on the six-dimensional Hartmann function, Bayesian optimization with the conventional prior, fitted by maximum a posteriori estimation, was "effectively performing an initial random search followed by 140 iterations of local search". BoTorch implements the fix as a log-normal prior with location , where is the input dimension, and scale ; the lengthscale is initialized at the prior's mode and constrained to stay above 0.025 (Meta Platforms, Inc., 2026k).
Xu et al. (2025b) (ICLR 2025) compared methods on 12 benchmarks and found that standard Bayesian optimization with a Matérn kernel was consistently among the best, while the RBF (squared exponential) kernel often failed. They traced the failure to the initial lengthscale: when it is too short, the gradients used to fit it vanish, meaning they become too small for the optimizer to move the lengthscale at all. With the kernel written , the factor that every lengthscale gradient carries falls below the rounding unit of double-precision arithmetic once the scaled distance exceeds 6.58. In a numerical check with uniformly sampled inputs, the RBF kernel's gradients began to vanish at 200 dimensions when initialized at 0.5 or 0.693, at 400 when initialized at 1, and never (up to 600 dimensions) when initialized at ; a robust initialization fixes this with no extra prior.
Papenmeier et al. (2025b) (ICML 2025) likewise found that "vanishing gradients caused by Gaussian process (GP) initialization schemes play a major role in the failures of high-dimensional Bayesian optimization (HDBO)", and that maximum likelihood estimation of the lengthscales, without any prior, already suffices for state-of-the-art performance. With a constant initial lengthscale of , their runs were satisfactory on the 124-dimensional Mopta08 and 180-dimensional Lasso-DNA benchmarks but failed on the 888-dimensional Ant and 6392-dimensional Humanoid tasks. Hvarfner et al. (2025) (NeurIPS 2025) add that a space-filling initial design, the usual way to start the loop (Section 11.4), works against learning hyperparameters, and choose the first points to inform the hyperparameters as well.
The four papers agree on the diagnosis. A lengthscale prior or initialization of fixed size makes the kernel values between points collapse toward zero as the dimension grows, and with them the gradients of the hyperparameters. Scaling the lengthscale with the square root of the dimension, through the prior or through the initial value of a maximum likelihood fit, removes most of the gap to specialized high-dimensional methods (inference, combining the papers above).
30.1.2 Seeing the diagnosis #
Why should the square root of the dimension appear? Because that is how fast typical distances grow. The derivation below needs nothing but expectations of uniform random numbers.
Let and be independent and uniform on the unit cube , and let be their distance.
- The squared distance is a sum over coordinates, with , and the are independent because the coordinates are.
- For one coordinate, with independent and uniform on : and . Expanding the square, , which is .
- By linearity of expectation, . The root-mean-square distance is : about 1.3 at , 2.9 at , 4.1 at .
- A similar computation gives , so , and by independence .
- The spread of relative to its mean is , which shrinks as grows: in high dimension almost every pair of points is about equally far apart.
- For itself, a first-order expansion of the square root around gives a standard deviation of about , which simplifies to , the same in every dimension. The distances form a bump of fixed width that slides to the right like .
- The RBF kernel in the convention BoTorch uses is . At a typical distance, . For a fixed this falls linearly in : with , about one factor of ten every 7.4 dimensions.
- If instead , the exponent is , the same in every dimension. The mode of BoTorch's dimension-scaled prior is , that is, , so , the exponent is about 1.99, and a typical pair has whatever the dimension.
- Every gradient of the marginal likelihood with respect to a lengthscale passes through the kernel values: for the RBF kernel with one lengthscale per input, . When collapses, so does every term of the gradient.
Figure 30.1 makes this concrete. The reader picks the dimension; the top panel shows the exact distribution of distances between two random points, and the bottom panel shows the kernel value each default assigns at each distance.
Some things to try:
- Start at . Both lengthscales sit inside the cloud of distances, and both kernels give typical pairs values between 0.1 and 1.
- Move to , the edge of the rule of thumb. A typical pair is now about 3.5 PairwiseGP lengthscales apart, with a kernel value near , while the dimension-scaled lengthscale has moved right with the distances and its typical kernel value is still about 0.14.
- At the typical pair under the PairwiseGP default is 5.6 lengthscales apart and has kernel value : a comparison involving one point says almost nothing about the utility at a typical other point.
- Keep going. The typical PairwiseGP kernel value crosses the double-precision line at about , and by it is near , while the blue dot slides right with the median distance at the same height.
- Switch to optuna-dashboard. Its Matérn 3/2 kernel decays like rather than , so at a typical pair still has despite the shorter lengthscale. This is the mechanism behind Xu et al.'s finding that Matérn kernels are far less susceptible to vanishing gradients.
The figure also calibrates two claims (our computation). Kernel values between typical points are near zero under the PairwiseGP default from about , where is about , but fall below double-precision rounding only beyond about 120 dimensions; Xu et al.'s threshold of 6.58, which bounds the gradient factor for a kernel without the factor , corresponds in BoTorch's convention to , which the typical pair reaches at about (inference). At the 20 to 100 dimensions where preferential studies operate, the default preference model is in the near-zero regime, with small hyperparameter gradients even where they are not lost to rounding.
What that belief does to a whole optimization run is the next question. Figure 30.2 replays recorded runs of scalar Bayesian optimization on the six-dimensional Hartmann function padded with irrelevant inputs, under either prior, with expected improvement maximized over uniform random candidates alone or over those plus perturbations of the best points so far, the local move that Papenmeier et al. identify. Because only six inputs matter, this is the favorable case of low effective dimension.
Section 9.5.1 reads these runs in detail: the dimension-scaled prior gives the six inputs that matter short lengthscales and switches most of the others off, as designed, yet that difference barely shows in the regret. With the local perturbations in the acquisition search, both priors reach a median regret between 0.08 and 0.19 at every dimension from 6 to 50, against 1.26 to 1.75 for random search; with global random candidates only, both make little progress at 50 dimensions (median regret 0.89 under the fixed-scale prior and 1.21 under the scaled one). In these runs, how the acquisition function is searched matters more than which prior the model uses, the position of Papenmeier et al. in Section 30.2. Six seeds, one test function, and 80 evaluations do not settle the debate, and a dimension-scaled prior that has correctly identified the relevant inputs is the better model to have when the budget grows (inference).
Sources cited in Section 30.1 5
- Hvarfner et al. (2024) Vanilla Bayesian Optimization Performs Great in High Dimensions
- Meta Platforms, Inc. (2026k) botorch/models/utils/gpytorch_modules.py
- Xu et al. (2025b) Standard Gaussian Process is All You Need for High-Dimensional Bayesian Optimization
- Papenmeier et al. (2025b) Understanding High-Dimensional Bayesian Optimization
- Hvarfner et al. (2025) Informed Initialization for Bayesian Optimization and Active Learning
30.2 Why the fixes work, contested #
The papers agree on what goes wrong and disagree on why the fix helps. Three explanations compete: that the dimension-scaled model is simply a good global surrogate; that the success comes from local search; and that the benchmarks are easier than their dimension suggests.
The local-search explanation. Papenmeier et al. (2025b) give empirical evidence that "good BO performance on extremely high-dimensional problems (on the order of 1000 dimensions) is due to local search behavior and not to a well-fit surrogate model". Their method, MSR, is maximum likelihood estimation with a dimension-scaled initial lengthscale, plus starting candidates for the acquisition search that perturb the best 5% of observed points, half of them in every coordinate and half in a random subset of about 20 coordinates on average. MSR beat the dimension-scaled prior on the 124-dimensional Mopta08 and the 888-dimensional Ant tasks and was slightly worse on the others.
The easy-benchmark explanation. The same paper, in its main text and Appendix D, argues that two popular benchmarks, the 180-dimensional Lasso-DNA and the 124-dimensional Mopta08, "are not truly as high-dimensional as their nominal number of input variables might suggest": in the best solutions found, many variables sit on the boundary of the search space, and every method converges to similarly long lengthscales. The authors warn of the risk of algorithms being "'overfitted' to these benchmarks".
The strongest challenge. Doumont et al. (2026), which received the AISTATS 2026 best student paper award, replaced the Gaussian process with Bayesian linear regression, which is a Gaussian process with a linear kernel, after mapping inputs onto a sphere. The mapping matters: they prove that a linear model with an acquisition function that increases in the posterior mean and variance always proposes points with at least one coordinate on the boundary of the search space, and the spherical mapping removes that pull. The result matches the state of the art on tasks with 60 to 6,000 dimensions, and because a linear model's cost grows linearly with the data, they scaled it to more than 20,000 observations on molecular tasks. Their analysis shows that "model expressiveness and predictive accuracy on random test points do not necessarily translate to optimization performance with adaptively chosen data". Two related results concern the search itself: measures of how much an acquisition function explores, related to performance (Papenmeier et al., 2025a) (UAI 2025), and the finding that Thompson-sampling candidate sets become exponentially sparse as dimension grows (Fan and Pleiss, 2026) (AISTATS 2026).
Doumont et al. argue against the view that an expressive nonparametric model is the key to success, not against dimension scaling as a practice (inference). Whatever the mechanism, the practical direction is clear: on the common high-dimensional benchmarks, simple approaches, such as a linear model with an input mapping, or maximum likelihood with local perturbations, perform as well as elaborate ones.
Sources cited in Section 30.2 4
- Papenmeier et al. (2025b) Understanding High-Dimensional Bayesian Optimization
- Doumont et al. (2026) We Still Don't Understand High-Dimensional Bayesian Optimization
- Papenmeier et al. (2025a) Exploring Exploration in Bayesian Optimization
- Fan and Pleiss (2026) Adaptive Candidate Point Thompson Sampling for High-Dimensional Bayesian Optimization
30.3 Restating the dimension ceiling #
A common claim in the preferential literature is that Gaussian process PBO fails beyond 10 to 20 dimensions. This section checks the claim against the evidence and replaces it with a statement that names its conditions.
30.3.1 Where preferential studies have been #
Almost all empirical work on PBO stays within 20 dimensions. The early subspace methods restricted each query to a one- or two-dimensional slice through the current best point (Section 20.2, Section 20.3): sequential line search (Koyama et al., 2017) gives the person one slider; the plane search of the Sequential Gallery (Koyama et al., 2020) reached 20 dimensions on the synthetic Rosenbrock function and handled 12-dimensional photo enhancement and a 10-dimensional human body-shape space, with going beyond 20 dimensions listed as an open problem; and projective preferential Bayesian optimization (PPBO) (Mikkola et al., 2020) was tested up to the 20-dimensional Ackley function, an experiment that took 24 hours in total. Astudillo et al. (2023) described their 4- to 7-dimensional qEUBO experiments as more challenging problems of moderate dimension (more than 3), noting that earlier work was mostly limited to low dimensions. The highest-dimensional study with human participants is GimmBO (Liu et al., 2026b) (SIGGRAPH North America 2026, published in ACM Transactions on Graphics), which optimizes the merging weights of 20 to 30 diffusion-model adapters from preferences; in its user study, on 20-dimensional inputs, 12 participants did 20 iterations with each of three interfaces, and its two-stage backend exploits sparsity and a restricted range of weights.
30.3.2 What the software defaults do #
The preference software did not follow the scalar fix. BoTorch 0.12.0
(September 17, 2024) switched most models to the dimension-scaled log-normal
prior, and its changelog says plainly that "the only models that are not
changed are those for fully Bayesian models and PairwiseGP"
(Meta Platforms, Inc., 2026e); in 0.18.1 (June 8, 2026), PairwiseGP still defaults
to an RBF kernel with a Gamma(2.4, 2.7) lengthscale prior
(Meta Platforms, Inc., 2026h), and the preferential sampler of optuna-dashboard
0.21.0 (September 10, 2026) to a Matérn 3/2 kernel with a Gamma(5, 10) prior
(Optuna developers, 2026c; Optuna developers, 2026b), both independent of dimension
(Table 31.2). Computed from the BoTorch source, the mode of the
dimension-scaled prior on the unit cube, which is also its initial lengthscale,
is about 0.29, 0.65, 0.92, 1.45, and 2.05 at , 10, 20, 50, and 100,
against about 0.52 in every dimension for PairwiseGP and 0.4 for
optuna-dashboard. With random points about apart, 2.9 at
and 4.1 at , the default preference models are in the regime that Xu
et al. and Papenmeier et al. identified, in the graded sense of Section 30.1.2
(inference, computed; not verified directly on PairwiseGP).
30.3.3 Learning lengthscales from comparisons #
How lengthscales are learned from pairwise data at all has received little study. Section 27.6 lists the approaches in use, which range from a weak Gamma prior with the Laplace evidence (BoTorch) to a tight log-normal prior that nearly fixes the lengthscale (Koyama et al., 2020). In BoTorch's probit parameterization the noise scale is fixed at 1, so the output scale acts as the inverse of the noise level, and both it and the lengthscales must be learned jointly from comparisons alone (Meta Platforms, Inc., 2026h). We found no study of whether lengthscales or output scales can be identified from comparisons at human-scale budgets, tens to one or two hundred comparisons, and no paper that applies Hvarfner et al.'s dimension-scaled prior, Xu et al.'s robust initialization, or the MSR initialization to a pairwise or ranking likelihood. Both questions can be answered in simulation before any person is involved: fit the model to comparisons simulated from known lengthscales at those budgets, with and without a dimension-scaled prior, and check whether the fit recovers them and what the hyperparameter gradients look like under the Laplace evidence (inference).
On the theoretical side, Ziomek et al. (2024) (NeurIPS 2024) point out that maximum likelihood estimates of the lengthscale can be misspecified if the objective is rougher in regions not yet explored; their method keeps several candidate lengthscales alive at once and achieves regret (Chapter 13) within a factor of of the regret with known hyperparameters, against a factor of for the earlier A-GP-UCB, but has not been combined with a pairwise likelihood.
30.3.4 The restated claim #
The evidence therefore supports the 10 to 20 dimension rule as an empirical description of the default configuration, and not as a limit intrinsic to preference feedback: the scalar evidence shows that the same empirical threshold comes mainly from the default prior, and the preference software still uses such priors (inference). A more accurate statement is the following.
With lengthscale priors of fixed scale (not scaled with dimension) and global acquisition functions, Gaussian process PBO degrades beyond about 10 to 20 dimensions. Scalar evidence shows that dimension-scaled priors combined with local or trust-region search can work in tens to hundreds of dimensions when the number of evaluations is about ten times the dimension and the effective dimension is low. Whether this holds with human pairwise feedback at budgets of 50 to 200 comparisons is the open question of Section 30.3.3.
The statement depends on five conditions, listed in Table 30.1.
| Condition | What it says | Basis |
|---|---|---|
| Budget | Scalar successes use about as many observations as dimensions, or more (about 1,000 observations at up to 6,000); local PBO uses about ten comparisons per dimension (about 640 at 64 dimensions, about 1,500 at 102); a human session typically allows tens to one or two hundred comparisons | Doumont et al. 2026; Menn et al. 2026; (inference) |
| Information per query | At most one bit per query; the Hessian of the Laplace posterior mean is more sensitive than its gradient to the lengthscale, the conditioning of the kernel matrix, and the local geometry of the sampled points | Menn et al. 2026, Lemma 1 and the discussion after it; Kayal et al. 2025 (Kayal et al., 2025) give rates only |
| Human noise | Existing high-dimensional preference studies simulate homoscedastic noise (10% of the function's range); real comparisons show intransitivity, drift, and fatigue, which none of these papers models | Menn et al. 2026; Section 31.7 |
| Effective dimension | Successful benchmarks often have few influential variables, or optima on the boundary; GimmBO relies on sparse structure at 20 to 30 dimensions | Papenmeier et al. 2025, Appendix D; Liu et al. 2026 |
| Starting point | Local methods need a reasonable initial region, or they settle in poor local optima | Menn et al. 2026 |
One more caution belongs with the restated claim. A dimension-scaled prior does not make the lengthscale identifiable from the data; it replaces data with a stronger prior belief in smoothness, which helps only when the true utility is smooth or its effective dimension is low (inference).
30.3.5 What to do above 20 dimensions #
In decreasing order of evidential support, the options for a preferential
problem with more than 20 inputs are these (inference). First, reduce the number
of dimensions the person faces, for instance by optimizing in the
low-dimensional latent space of a generative model, as the Sequential Gallery
does with its body-shape space, or over a small number of patient-specific
parameters, as in Granley et al. (2023) (NeurIPS 2023). Second, consider a linear
utility model, on the strength of Doumont et al.'s results. Both steps come from
the structure of the problem and do not depend on the Gaussian process
framework. Third, if PairwiseGP is kept, pass it a dimension-scaled kernel or
adopt the initialization of Xu et al. or Papenmeier et al., and verify the
result yourself on simulated comparisons first: this is a repair inside the
Gaussian process framework with no test under pairwise feedback.
from botorch.models import PairwiseGP
from botorch.models.utils.gpytorch_modules import get_covar_module_with_dim_scaled_prior
from gpytorch.kernels import ScaleKernel
D = X.shape[-1]
# PairwiseGP raises an error unless covar_module is a ScaleKernel. A custom
# ScaleKernel does not carry over the default's output-scale prior
# (SmoothedBox on [0.01, 100]) or its constraint ([0.005, 200]); add them if
# you want them. The base kernel is RBF with LogNormal(sqrt(2) + log(D)/2,
# sqrt(3)) lengthscale priors, initialized at the mode.
covar = ScaleKernel(get_covar_module_with_dim_scaled_prior(ard_num_dims=D))
model = PairwiseGP(X, comparisons, covar_module=covar)
The comments restate what the two source files do (Meta Platforms, Inc., 2026h; Meta Platforms, Inc., 2026k).
Sources cited in Section 30.3 13
- Koyama et al. (2017) Sequential line search for efficient visual design optimization by crowds
- Koyama et al. (2020) Sequential Gallery for Interactive Visual Design Optimization
- Mikkola et al. (2020) Projective Preferential Bayesian Optimization
- Astudillo et al. (2023) qEUBO: A Decision-Theoretic Acquisition Function for Preferential Bayesian Optimization
- Liu et al. (2026b) GimmBO: Interactive Generative Image Model Merging via Bayesian Optimization
- Meta Platforms, Inc. (2026e) BoTorch CHANGELOG
- Meta Platforms, Inc. (2026h) BoTorch PairwiseGP source code pairwise_gp.py
- Optuna developers (2026c) optuna-dashboard PreferentialGPSampler source code gp.py
- Optuna developers (2026b) optuna-dashboard 0.21.0
- Ziomek et al. (2024) Bayesian Optimisation with Unknown Hyperparameters: Regret Bounds Logarithmically Closer to Optimal
- Kayal et al. (2025) Bayesian Optimization from Human Feedback: Near-Optimal Regret Bounds
- Granley et al. (2023) Human-in-the-Loop Optimization for Deep Stimulus Encoding in Visual Prostheses
- Meta Platforms, Inc. (2026k) botorch/models/utils/gpytorch_modules.py
30.4 Local PBO #
The only work that pushes PBO to about 100 dimensions is the local preferential Bayesian optimization of Menn et al. (2026a), a preprint (version 1 on June 1, 2026, version 2 on June 8). The authors argue that existing methods "struggle to efficiently optimize beyond low- and medium-dimensional problems due to their global search approaches". They transfer two ideas from scalar high-dimensional optimization. TuRPBO is a preference version of TuRBO, which confines each query to a trust region, a box around the current best point that grows after successes and shrinks after failures. GIPBO and PrefSQP follow derivatives of the posterior: PrefSQP, named after sequential quadratic programming, takes steps based on the gradient and the Hessian (the matrix of second derivatives) of the Laplace posterior mean.
The experiments cover Gaussian process sample paths in 8, 16, 32, 64, and 96
dimensions; the Hartmann (6 dimensions), Rosenbrock (16), Levy (32), and
Styblinski-Tang (64) test functions; and linear control policies for the MuJoCo
Hopper (33 dimensions) and Walker2D (102 dimensions) simulated robots. The
budget is evaluations for the synthetic tasks and random warm-up
evaluations plus iterations for policy search, where is the
dimension; for most methods evaluations give comparisons. Comparisons are simulated
with Gaussian noise whose standard deviation is 10% of the function's range.
The model is BoTorch's PairwiseGP with an RBF kernel, and the
lengthscales are constrained to [0.05, 0.5] on the unit cube. The baselines
are qEUBO, the hallucination believer with expected improvement
(Section 19.3), GLISp (Section 27.3), and a Sobol sequence (a
quasi-random, evenly spread set of points).
The local methods "excel in high-dimensional, short-lengthscale problems". The authors also state the limits: for very smooth functions locality helps little; "with only two initial points, local methods can get trapped in poor local optima and underperform global baselines"; local PBO is most useful "when prior knowledge or an existing controller provides a reasonable starting region"; and the synthetic and policy-search benchmarks "do not fully capture the structure of human preferences".
The comparison is confounded. The lengthscale constraint of [0.05, 0.5]
applies to all the PairwiseGP-based methods, the qEUBO baseline included. It
rules out the long lengthscales that a dimension-scaled prior would choose
(about 1.45 at 50 dimensions and 2.05 at 100), so the global baseline runs in
the degenerate regime that Xu et al. and Papenmeier et al. identified. The
authors motivate the constraint by the local methods' need to avoid excessively
large steps, and the paper cites none of Hvarfner et al., Xu et al., or
Papenmeier et al. The confound arises wherever the hyperparameters are learned;
on the Gaussian process sample paths the paper also reports a setting with
known hyperparameters (true lengthscales 0.1 and 0.5), where the bound does not
bind. A fair test would give qEUBO a dimension-scaled prior and
then compare it with the local methods (inference). Figure 30.3 shows the
size of the effect at 64 dimensions.
Seen from the side of query design, the local methods continue the subspace methods of Section 30.3.1 and LineCoSpar (Tucker et al., 2020a): shrink the region each query must search (inference).
Sources cited in Section 30.4 2
- Menn et al. (2026a) Local Preferential Bayesian Optimization
- Tucker et al. (2020a) Human Preference-Based Learning for High-dimensional Optimization of Exoskeleton Walking Gaits
30.5 Pretrained and in-context surrogates #
A different answer to scarce data is to learn the prior itself from many
synthetic problems. A prior-data fitted network (PFN) is a neural network
trained on a very large number of small data sets drawn from a chosen prior over
functions; given a new small data set as input, it outputs a posterior
predictive distribution in a single forward pass, without any fitting. This is
in-context learning: the data set is the input, not the training set.
TabPFN is a model of this kind for tabular data. In a position paper,
Müller et al. (2025) (ICML 2025) argue that prior-fitted networks are the future
of Bayesian prediction in data-scarce problems, and BoTorch integrated a PFN
surrogate in 0.14.0 (May 6, 2025), with Ax compatibility, Monte Carlo
acquisition functions, and batched noisy expected improvement following through
0.17.0 (February 2026) (Meta Platforms, Inc., 2026e). These models live in the
botorch_community package, which has no pairwise or preference models.
The calibration evidence comes from hyperparameter tuning. Rogers and Ponnada (2026) (AutoML 2026, per the Amazon Science page; we found no arXiv version) used TabPFN v2 as a zero-shot surrogate, with no training on the task at hand. On the 16 search spaces of the hyperparameter-optimization benchmark HPO-B, at a budget of 50 trials, it beat 5 of 7 baselines and tied with 2, and the empirical coverage of its 95% intervals was 0.94 on HPO-B and 0.95 on a second benchmark, YAHPO-Gym, meaning that 94% to 95% of true values fell inside intervals meant to hold 95% of them. Among the limits the authors name: five seeds per search space, the need for a GPU, and that all evaluations are hyperparameter-optimization benchmarks. In high dimension there is one paper: GIT-BO (Yu et al., 2026) (ICLR 2026) uses gradients of TabPFN v2's predictive mean to find an active subspace, the few directions along which the function changes most, and on 20 benchmarks with 60 problem variants up to 500 dimensions reports a better trade-off between performance and run time than four Gaussian process methods for high dimension, among them Hvarfner et al.'s dimension-scaled prior; its authors acknowledge the memory footprint and the dependence on the foundation model's capacity.
Fully amortized optimizers are multiplying. An amortized optimizer is trained once, in advance, on many tasks, so that a new task needs only forward passes, as in ZeroShotOpt (Meindl et al., 2025), a preprint pretrained on the trajectories of 12 Bayesian optimization variants, and TAMO (Zhang et al., 2026a) (ICLR 2026), a multi-objective in-context optimizer whose authors expect performance to be sensitive to the synthetic Gaussian process corpus.
Three limits for human comparisons. Carrying these methods over to pairwise preferences runs into three obstacles.
- Nothing is trained on comparisons except PABBO, the only amortized optimizer for pairwise preferences, whose claims and limits Section 27.3 reports; TAMO cites it as amortized optimization from binary feedback and leaves preferential feedback to future work. We found no PFN or TabPFN surrogate trained on comparison data and paired with a preference acquisition function such as EUBO or Bayesian active learning by disagreement (BALD, which picks the query whose answer the model's plausible hypotheses disagree about most).
- A PFN cannot tell noise from ignorance. Bergna et al. (2026), a 2026 preprint, show that a standard PFN outputs a predictive distribution over noisy observations and that "this epistemic–aleatoric split is not identifiable in general from the posterior predictive distribution alone, even when that distribution is known exactly". Epistemic uncertainty is what the model does not yet know and could learn; aleatoric uncertainty is noise that no amount of data removes. Training with separate heads for the latent signal and the noise mitigates the problem. The noise in human comparisons is aleatoric, while BALD-type pairwise acquisition functions need the epistemic part, which a standard PFN cannot separate out (inference).
- The prior must look like human utilities. Pairwise feedback carries little information per query, which is exactly where a strong prior helps most; but the prior must match the shape of human utilities. PABBO's synthetic prior, the same in its training and evaluation configurations, draws lengthscales from a distribution centered near 1/3 and truncated to [0.05, 2], with RBF and Matérn 5/2, 3/2, and 1/2 kernels (Zhang et al., 2025a; Zhang, 2025), a general prior over functions rather than a prior over human utilities (inference).
Sources cited in Section 30.5 9
- Müller et al. (2025) Position: The Future of Bayesian Prediction Is Prior-Fitted
- Meta Platforms, Inc. (2026e) BoTorch CHANGELOG
- Rogers and Ponnada (2026) Zero-shot Bayesian optimization with TabPFN: Competitive with state-of-the-art without per-task training
- Yu et al. (2026) GIT-BO: High-Dimensional Bayesian Optimization with Tabular Foundation Models
- Meindl et al. (2025) ZeroShotOpt: Towards Zero-Shot Pretrained Models for Efficient Black-Box Optimization
- Zhang et al. (2026a) In-Context Multi-Objective Optimization
- Bergna et al. (2026) Decoupled PFNs: Identifiable Epistemic-Aleatoric Decomposition via Structured Synthetic Priors
- Zhang et al. (2025a) PABBO: Preferential Amortized Black-Box Optimization
- Zhang (2025) PABBO code repository: evaluation config evaluate.yaml
30.6 Language models as optimizers and as components #
Language models entered Bayesian optimization in two roles, with opposite results so far. This section covers the scalar side; Chapter 35 treats the relation in full, and Section 35.2 the uses inside a preference loop.
As autonomous optimizers, the controlled evidence is negative. Gupta et al. (2025) (EMNLP 2025 Findings) found, on gene perturbation and molecular property tasks, that replacing the true outcomes with randomly permuted labels had no effect on the performance of language-model agents, and classical methods such as linear bandits and Gaussian process optimization consistently won. An optimizer that does equally well with shuffled feedback is not using the feedback.
As components of a Gaussian process, the evidence is positive. GOLLuM (Ranković et al., 2026) (Nature Machine Intelligence 2026) trains language-model embeddings and a Gaussian process jointly through the marginal likelihood. On 23 chemistry and materials tasks, at 50 experiments it covered 36.3% of the top 5% of candidates, against 26.5% for a Gaussian process on fixed embeddings, and it reached the level of conventional Bayesian optimization with a median of 41% fewer iterations. LGBO (Yuan et al., 2026) (ICLR 2026) uses a language model's judgment about promising regions as a shift of the Gaussian process mean and proves that, in the worst case, it is not significantly worse than standard Bayesian optimization. Human priors need not come from a language model: Xu et al. (2024a) (NeurIPS 2024) prove that with expert advice, even adversarial advice, convergence is no slower than without it.
These results point to one design (inference): an external prior enters through
the mean or the acquisition function, with a safeguard, and the Gaussian process
makes the final decision. For PBO, where LILO (Kobalczyk et al., 2026) already
turns free-text feedback into pairwise labels for PairwiseGP, there is a
further caution (inference): comparisons generated by a language model are
correlated labels with systematic biases, not independent probit noise, and the
likelihood of PairwiseGP does not model a shared bias.
Sources cited in Section 30.6 5
- Gupta et al. (2025) LLMs for Bayesian Optimization in Scientific Domains: Are We There Yet?
- Ranković et al. (2026) Large language models as uncertainty-calibrated optimizers for experimental discovery
- Yuan et al. (2026) Unleashing LLMs in Bayesian Optimization: Preference-Guided Framework for Scientific Discovery
- Xu et al. (2024a) Principled Bayesian Optimisation in Collaboration with Human Experts
- Kobalczyk et al. (2026) LILO: Bayesian Optimization with Natural Language Feedback
30.7 Cost-aware stopping #
Every optimization loop has to stop, and a person in the loop makes stopping costly in a new way. Section 14.7.3 described three scalar rules with guarantees (Ishibashi et al., 2023; Wilson, 2024; Xie et al., 2026). The cost-aware one, from Xie et al. (2026) (ICML 2026), continues as long as some point's expected improvement exceeds its cost of evaluation; combined with the Pandora's Box Gittins index of Section 14.7.1 (Xie et al., 2024) or with log expected improvement per unit cost, it bounds the expected cost-adjusted simple regret, which the authors describe as the first guarantee in correlated Bayesian optimization of doing no worse than stopping immediately. Three limitations can be read off the paper: the guarantee is proved for the unsmoothed rule, while the 8-dimensional experiments smooth the stopping signal with a moving average over 20 iterations; the guarantee is Bayesian, that is, it holds under the assumed Gaussian process prior, and results are slightly worse on two NATS-Bench data sets (CIFAR-100 and ImageNet16-120), which the authors attribute to likely model misspecification; and the cost in the main experiments is a fitted proxy for run time (Xie et al., 2026). BoTorch 0.18.1 has no PBGI acquisition function (Meta Platforms, Inc., 2026e).
Preference results. The only explicit optimal stopping rule on the preference side is Theorem 3 of Bıyık et al. (2019) (CoRL 2019): subtract a cost per query from the information gain, and stop asking when the best achievable value becomes negative. It assumes a parametric reward model, not a Gaussian process over comparisons. In practice, systems let the person stop: in the user study of the Sequential Gallery, participants pressed a "satisfied" button after 5.36 iterations on average, although they were asked to continue to 15 iterations (Koyama et al., 2020). When people stop depends on who they are. In a study of 60 participants by Ou et al. (2023) (IUI 2023), on text, photo, and 3D mesh tasks, experts iterated more, expressed clearer preferences, and were less satisfied, while novices were more easily satisfied and finished sooner (Section 32.6).
The gap is specific (inference). The natural preferential version of
cost-aware stopping compares the EUBO gain of the next comparison with the
human cost of making it, but no paper derives such a rule or proves a similar
guarantee under a probit or Bradley-Terry likelihood with a Laplace posterior.
Because the guarantees depend on a correctly specified prior, and lengthscales
are hard to identify from small pairwise budgets, the guarantee is weakest
exactly where it is most needed. Wilson's rule needs only posterior samples of
the latent function, which PairwiseGP can provide, so it is usable
mechanically, but its reliability under the Laplace approximation and human
noise is untested. The cost in these papers is run time; a person's cost
changes with fatigue and learning, which violates the assumption that the cost
is known or learnable. Transfer across users is untested too:
Hvarfner et al. (2026), a 2026 preprint, find that the multi-task Gaussian
process "misestimates the cross-task correlation even in the simplest
non-trivial case", that of affinely related source and target tasks, and
transferring utility models between people adds the further problem that a
utility is identified only up to a monotone transformation. Until a rule exists,
the practical stopping rule remains the person's own "satisfied", recorded
together with how far the posterior mean still moves between iterations
(inference).
Sources cited in Section 30.7 9
- Ishibashi et al. (2023) A stopping criterion for Bayesian optimization by the gap of expected minimum simple regrets
- Wilson (2024) Stopping Bayesian Optimization with Probabilistic Regret Bounds
- Xie et al. (2026) Cost-aware Stopping for Bayesian Optimization
- Xie et al. (2024) Cost-aware Bayesian Optimization via the Pandora's Box Gittins Index
- Meta Platforms, Inc. (2026e) BoTorch CHANGELOG
- Bıyık et al. (2019) Asking Easy Questions: A User-Friendly Approach to Active Reward Learning
- Koyama et al. (2020) Sequential Gallery for Interactive Visual Design Optimization
- Ou et al. (2023) The Impact of Expertise in the Loop for Exploring Machine Rationality
- Hvarfner et al. (2026) Pitfalls and Remedies for Multi-Task Bayesian Optimization
30.8 Settled, contested, missing #
Settled. With scalar feedback, a lengthscale prior or initialization of
fixed scale drives kernel values toward zero and hyperparameter gradients toward
vanishing in high dimension, and a dimension-scaled prior or initialization
removes most of the gap to specialized high-dimensional methods
(Hvarfner et al., 2024; Xu et al., 2025b; Papenmeier et al., 2025b). The
default lengthscale priors of BoTorch's PairwiseGP and of optuna-dashboard do
not scale with dimension. PABBO is the only amortized optimizer for pairwise
preferences. Language models acting as autonomous optimizers were insensitive to
their feedback in a controlled test.
Contested. What makes high-dimensional optimization succeed: a good global surrogate, local search, or easy benchmarks. Whether local PBO's advantage over global methods comes from the lengthscale constraint placed on the global baseline. How sample-efficient pretrained surrogates are in high dimension, with GIT-BO the only paper. How cost-aware stopping guarantees behave when the prior is misspecified.
Missing. A test of dimension-scaled priors or robust initialization under a pairwise likelihood. A measurement of hyperparameter gradients under the Laplace marginal likelihood. A study with human pairwise feedback above 30 dimensions at a budget of 50 to 200 comparisons. A prior-fitted network trained and calibrated on comparison data. A stopping rule designed for pairwise likelihoods and human fatigue.
Sources cited in Section 30.8 3
- Hvarfner et al. (2024) Vanilla Bayesian Optimization Performs Great in High Dimensions
- Xu et al. (2025b) Standard Gaussian Process is All You Need for High-Dimensional Bayesian Optimization
- Papenmeier et al. (2025b) Understanding High-Dimensional Bayesian Optimization
30.9 Exercises #
A lengthscale of the form keeps the typical RBF kernel value between uniform random points in the same in every dimension. Which makes a typical pair exactly one lengthscale apart, so that the kernel value at the root-mean-square distance is ? How does BoTorch's choice compare?
Solution
At the root-mean-square distance, , so the exponent is . Setting it to gives , so : the lengthscale equals the root-mean-square distance . The mode of BoTorch's prior has , half of that, so a typical pair starts about two lengthscales apart, with kernel value near , as in Figure 30.1.
Using step 7 of the derivation in Section 30.1.2, at the root-mean-square distance, estimate the dimension at which the PairwiseGP default () gives typical pairs a kernel value below , and the dimension at which it falls below the double-precision rounding unit . Compare with the figure.
Solution
Solving for gives , with . For , and . For , and . The figure, which evaluates the kernel at the median rather than the root-mean-square distance, puts the second crossing between and . The rule of 10 to 20 dimensions sits just below the first threshold.
optuna-dashboard's Matérn 3/2 kernel is with for a distance , and prior mode . Show that at a typical distance falls roughly like rather than like , and estimate the dimension at which a typical pair's kernel value reaches .
Solution
For large the exponential dominates, , and , so : a square root, not a linear function, of . Solving gives , so and , beyond the range of the figure. The RBF default reaches the same value near . This slower decay is the mechanism behind Xu et al.'s finding that Matérn kernels are far less susceptible to vanishing gradients (Xu et al., 2025b). (Their own threshold for the Matérn 5/2 kernel, , concerns the factor that the gradients carry; the 524 here is where the kernel value of optuna-dashboard's Matérn 3/2 reaches .)
Sources cited in Section 30.9 1
- Xu et al. (2025b) Standard Gaussian Process is All You Need for High-Dimensional Bayesian Optimization
Further reading #
- Hvarfner et al. (2024) is the paper that changed the defaults; its appendix on what the conventional prior does to exploration is worth reading on its own.
- Xu et al. (2025b) give the gradient argument in two pages and the numerical check that shows when gradients actually vanish.
- Papenmeier et al. (2025b) and Doumont et al. (2026) are the two sides of the mechanism debate; Doumont et al.'s Theorem 1 on linear models and the boundary is short and surprising.
- Menn et al. (2026a) is the reference for local and trust-region PBO; read its limitations section and its hyperparameter table together.
- Xie et al. (2026) is the clearest statement of a stopping rule with a guarantee, and the natural starting point for a preferential version.
References
- (2023). qEUBO: A Decision-Theoretic Acquisition Function for Preferential Bayesian Optimization. International Conference on Artificial Intelligence and Statistics. Cited in §30.3
- (2026). Decoupled PFNs: Identifiable Epistemic-Aleatoric Decomposition via Structured Synthetic Priors. arXiv. preprint Cited in §30.5
- (2019). Asking Easy Questions: A User-Friendly Approach to Active Reward Learning. CoRL 2019. Cited in §30.7
- (2026). We Still Don't Understand High-Dimensional Bayesian Optimization. AISTATS 2026 (best student paper). Cited in §30.2
- (2026). Adaptive Candidate Point Thompson Sampling for High-Dimensional Bayesian Optimization. AISTATS 2026. Cited in §30.2
- (2018). A Tutorial on Bayesian Optimization. arXiv. preprint
- (2023). Human-in-the-Loop Optimization for Deep Stimulus Encoding in Visual Prostheses. NeurIPS 2023. Cited in §30.3
- (2025). LLMs for Bayesian Optimization in Scientific Domains: Are We There Yet? Findings of the Association for Computational Linguistics: EMNLP 2025. Cited in §30.6
- (2024). Vanilla Bayesian Optimization Performs Great in High Dimensions. International Conference on Machine Learning. Cited in §30.1 §30.8
- (2025). Informed Initialization for Bayesian Optimization and Active Learning. NeurIPS 2025. Cited in §30.1
- (2026). Pitfalls and Remedies for Multi-Task Bayesian Optimization. arXiv. preprint Cited in §30.7
- (2023). A stopping criterion for Bayesian optimization by the gap of expected minimum simple regrets. International Conference on Artificial Intelligence and Statistics. Cited in §30.7
- (2025). Bayesian Optimization from Human Feedback: Near-Optimal Regret Bounds. International Conference on Machine Learning. Cited in §30.3
- (2026). LILO: Bayesian Optimization with Natural Language Feedback. ICML 2026. Cited in §30.6
- (2017). Sequential line search for efficient visual design optimization by crowds. ACM Transactions on Graphics. Cited in §30.3
- (2020). Sequential Gallery for Interactive Visual Design Optimization. ACM Transactions on Graphics 39(4) (SIGGRAPH 2020). Cited in §30.3 §30.7
- (2026b). GimmBO: Interactive Generative Image Model Merging via Bayesian Optimization. ACM Transactions on Graphics. doi:10.1145/3811293. Cited in §30.3
- (2025). ZeroShotOpt: Towards Zero-Shot Pretrained Models for Efficient Black-Box Optimization. arXiv. preprint Cited in §30.5
- (2026a). Local Preferential Bayesian Optimization. arXiv. preprint Cited in §30.4
- (2026e). BoTorch CHANGELOG. GitHub. software Cited in §30.3 §30.5 §30.7
- (2026h). BoTorch PairwiseGP source code pairwise_gp.py. GitHub. software Cited in §30.3
- (2026k). botorch/models/utils/gpytorch_modules.py. GitHub. software Cited in §30.1 §30.3
- (2020). Projective Preferential Bayesian Optimization. International Conference on Machine Learning. Cited in §30.3
- (2025). Position: The Future of Bayesian Prediction Is Prior-Fitted. ICML 2025 (position paper). Cited in §30.5
- (2026b). optuna-dashboard 0.21.0. PyPI. software Cited in §30.3
- (2026c). optuna-dashboard PreferentialGPSampler source code gp.py. GitHub. software Cited in §30.3
- (2023). The Impact of Expertise in the Loop for Exploring Machine Rationality. IUI 2023. Cited in §30.7
- (2025a). Exploring Exploration in Bayesian Optimization. Conference on Uncertainty in Artificial Intelligence. Cited in §30.2
- (2025b). Understanding High-Dimensional Bayesian Optimization. ICML 2025, PMLR 267:47902-47923. Cited in §30.1 §30.2 §30.8
- (2026). Large language models as uncertainty-calibrated optimizers for experimental discovery. Nature Machine Intelligence. doi:10.1038/s42256-026-01283-z. Cited in §30.6
- (2026). Zero-shot Bayesian optimization with TabPFN: Competitive with state-of-the-art without per-task training. AutoML Conference 2026 (per Amazon Science page). Cited in §30.5
- (2020a). Human Preference-Based Learning for High-dimensional Optimization of Exoskeleton Walking Gaits. IROS 2020. Cited in §30.4
- (2024). Stopping Bayesian Optimization with Probabilistic Regret Bounds. NeurIPS 2024. Cited in §30.7
- (2024). Cost-aware Bayesian Optimization via the Pandora's Box Gittins Index. NeurIPS 2024. Cited in §30.7
- (2026). Cost-aware Stopping for Bayesian Optimization. International Conference on Machine Learning. Cited in §30.7
- (2024a). Principled Bayesian Optimisation in Collaboration with Human Experts. NeurIPS 2024. Cited in §30.6
- (2025b). Standard Gaussian Process is All You Need for High-Dimensional Bayesian Optimization. ICLR 2025 (oral). Cited in §30.1 §30.8 §30.9
- (2026). GIT-BO: High-Dimensional Bayesian Optimization with Tabular Foundation Models. International Conference on Learning Representations. Cited in §30.5
- (2026). Unleashing LLMs in Bayesian Optimization: Preference-Guided Framework for Scientific Discovery. ICLR 2026. Cited in §30.6
- (2025). PABBO code repository: evaluation config evaluate.yaml. GitHub. software Cited in §30.5
- (2025a). PABBO: Preferential Amortized Black-Box Optimization. ICLR 2025. Cited in §30.5
- (2026a). In-Context Multi-Objective Optimization. International Conference on Learning Representations. Cited in §30.5
- (2024). Bayesian Optimisation with Unknown Hyperparameters: Regret Bounds Logarithmically Closer to Optimal. NeurIPS 2024. Cited in §30.3