arXiv subjects

Maximilian Balandat

Publications and source records attributed to Maximilian Balandat.

At least 19 recordsLinked to original sources

arXiv2026

Efficiently Estimating Optimal Hyperparameter Scaling Laws through Power-Law Entropy Search

Optimal hyperparameter scaling laws describe how the best hyperparameters for large language model (LLM) training change with model and data scale, enabling practitioners to predict optimal configurations at production scales without expensive large-scale tuning. However, estimating these scaling laws conventionally requires exhaustive grid searches over thousands of training runs, consuming enormous computational resources. We introduce Power-Law Entropy Search (PLES), a computational cost-aware acquisition function built on multi-fidelity Bayesian optimization that efficiently estimates optimal hyperparameter scaling laws through adaptive experimentation. A key innovation in PLES is that it searches for candidates that reduce the overall uncertainty of a scaling law estimate, instead of optimizing a single objective function. At each iteration, PLES selects the candidate configuration that maximally reduces the uncertainty of the scaling law estimates per unit computational cost, naturally favoring informative small-scale experiments. We evaluate PLES on synthetic benchmarks, surrogate models fitted to real LLM training data, and actual LLM pre-training runs. Across all settings, PLES converges to accurate optimal hyperparameter scaling laws using less than one-tenth of the computational budget required by conventional grid search and other baselines.

cs.LG↗

arXiv2026

Embedding by Elicitation: Dynamic Representations for Bayesian Optimization of System Prompts

System prompts are a central control mechanism in modern AI systems, shaping behavior across conversations, tasks, and user populations. Yet they are difficult to tune when feedback is available only as aggregate metrics rather than per-example labels, failures, or critiques. We study this aggregate feedback setting as sample-constrained black-box optimization over discrete, variable-length text. We introduce ReElicit, a Bayesian optimization framework based on \emph{embedding by elicitation}. Given a task description, previously evaluated prompts, and scalar scores, an LLM elicits a compact, interpretable feature space and maps prompts into it. Leveraging a probabilistic Gaussian process surrogate, an acquisition function then selects target feature vectors, which the LLM realizes and refines into deployable system prompts. Re-eliciting the feature space as new evaluations arrive lets the representation adapt to the observed prompt-score history. We evaluate the setting using offline benchmark accuracy as a controlled aggregate proxy: the optimizer observes one scalar score per prompt and no per-example labels, errors, or critiques. Across ten system prompt optimization tasks with a 30 total evaluation budget, ReElicit achieves the strongest aggregate performance profile among representative aggregate-only prompt-optimization baselines. These results suggest that LLMs can serve as adaptive semantic representation builders, not only prompt generators, for Bayesian optimization over natural-language artifacts.

cs.AI↗

arXiv2026

LILO: Bayesian Optimization with Natural Language Feedback

Many real-world optimization problems are guided by complex, subjective preferences that are difficult to express as explicit closed-form objectives. In response, we introduce Language-in-the-Loop Optimization (LILO), a Bayesian optimization (BO) framework that employs a large language model (LLM) to translate free-form natural language feedback and prior knowledge from a decision maker into structured preference signals, going beyond the restrictive scalar or pairwise feedback formats typically assumed in preferential BO. The LLM-derived preferences are integrated by a Gaussian process proxy model, enabling principled acquisition-driven exploration with calibrated uncertainty. By placing the LLM in a supporting role rather than as the optimizer itself, LILO preserves the sample efficiency and stability of BO while providing a flexible and expressive feedback interface. Across synthetic and real-world benchmarks, LILO consistently outperforms both conventional preference-based BO methods and LLM-only optimizers, with particularly strong gains in feedback-limited regimes.

cs.LG↗

arXiv2026

BONSAI: Bayesian Optimization with Natural Simplicity and Interpretability

Bayesian optimization (BO) is a popular technique for sample-efficient optimization of black-box functions. In many applications, the parameters being tuned come with a carefully engineered default configuration, and practitioners only want to deviate from this default when necessary. Standard BO, however, does not aim to minimize deviation from the default and, in practice, often pushes weakly relevant parameters to the boundary of the search space. This makes it difficult to distinguish between important and spurious changes and increases the burden of vetting recommendations when the optimization objective omits relevant operational considerations. We introduce BONSAI, a default-aware BO policy that prunes low-impact deviations from a default configuration while explicitly controlling the loss in acquisition value. BONSAI is compatible with a variety of acquisition functions, including expected improvement and upper confidence bound (GP-UCB). We theoretically bound the regret incurred by BONSAI, showing that, under certain conditions, it enjoys the same no-regret property as vanilla GP-UCB. Moreover, assuming known ARD lengthscales -- the same assumption underlying GP-UCB regret bounds -- BONSAI provably recovers the relevant-coordinate set at zero acquisition cost, yielding a method that matches the GP-UCB regret rate while recovering the minimal-$\ell_0$ solution -- a guarantee not provided by prior sparse-BO methods. Across many real-world applications, we empirically find that BONSAI substantially reduces the number of non-default parameters in recommended configurations while maintaining competitive optimization performance, with little effect on wall time -- averaging only $1.5\times$ the candidate-generation cost of standard BO, compared to $7$-$34\times$ on average for prior sparse-BO methods (IR, ER, and SEBO).

cs.LG↗

arXiv2026

MobileLLM-Flash: Latency-Guided On-Device LLM Design for Industry Scale Deployment

Real-time AI experiences call for on-device large language models (OD-LLMs) optimized for efficient deployment on resource-constrained hardware. The most useful OD-LLMs produce near-real-time responses and exhibit broad hardware compatibility, maximizing user reach. We present a methodology for designing such models using hardware-in-the-loop architecture search under mobile latency constraints. This system is amenable to industry-scale deployment: it generates models deployable without custom kernels and compatible with standard mobile runtimes like Executorch. Our methodology avoids specialized attention mechanisms and instead uses attention skipping for long-context acceleration. Our approach jointly optimizes model architecture (layers, dimensions) and attention pattern. To efficiently evaluate candidates, we treat each as a pruned version of a pretrained backbone with inherited weights, thereby achieving high accuracy with minimal continued pretraining. We leverage the low cost of latency evaluation in a staged process: learning an accurate latency model first, then searching for the Pareto-frontier across latency and quality. This yields MobileLLM-Flash, a family of foundation models (350M, 650M, 1.4B) for efficient on-device use with strong capabilities, supporting up to 8k context length. MobileLLM-Flash delivers up to 1.8x and 1.6x faster prefill and decode on mobile CPUs with comparable or superior quality. Our analysis of Pareto-frontier design choices offers actionable principles for OD-LLM design.

cs.LG↗

arXiv2026

Empirical Gaussian Processes

Gaussian processes (GPs) are powerful and widely used probabilistic regression models, but their effectiveness in practice is often limited by the choice of kernel function. This kernel function is typically handcrafted from a small set of standard functions, a process that requires expert knowledge, results in limited adaptivity to data, and imposes strong assumptions on the hypothesis space. We study Empirical GPs, a principled framework for constructing flexible, data-driven GP priors that overcome these limitations. Rather than relying on standard parametric kernels, we estimate the mean and covariance functions empirically from a corpus of historical observations, enabling the prior to reflect rich, non-trivial covariance structures present in the data. Theoretically, we show that the resulting model converges to the GP that is closest (in KL-divergence sense) to the real data generating process. Practically, we formulate the problem of learning the GP prior from independent datasets as likelihood estimation and derive an Expectation-Maximization algorithm with closed-form updates, allowing the model handle heterogeneous observation locations across datasets. We demonstrate that Empirical GPs achieve competitive performance on learning curve extrapolation and time series forecasting benchmarks.

cs.LG↗

arXiv2025

Scalable Gaussian Processes with Latent Kronecker Structure

Applying Gaussian processes (GPs) to very large datasets remains a challenge due to limited computational scalability. Matrix structures, such as the Kronecker product, can accelerate operations significantly, but their application commonly entails approximations or unrealistic assumptions. In particular, the most common path to creating a Kronecker-structured kernel matrix is by evaluating a product kernel on gridded inputs that can be expressed as a Cartesian product. However, this structure is lost if any observation is missing, breaking the Cartesian product structure, which frequently occurs in real-world data such as time series. To address this limitation, we propose leveraging latent Kronecker structure, by expressing the kernel matrix of observed values as the projection of a latent Kronecker product. In combination with iterative linear system solvers and pathwise conditioning, our method facilitates inference of exact GPs while requiring substantially fewer computational resources than standard iterative methods. We demonstrate that our method outperforms state-of-the-art sparse and variational GPs on real-world datasets with up to five million examples, including robotics, automated machine learning, and climate applications.

cs.LG↗

arXiv2025

Experimenting, Fast and Slow: Bayesian Optimization of Long-term Outcomes with Online Experiments

Online experiments in internet systems, also known as A/B tests, are used for a wide range of system tuning problems, such as optimizing recommender system ranking policies and learning adaptive streaming controllers. Decision-makers generally wish to optimize for long-term treatment effects of the system changes, which often requires running experiments for a long time as short-term measurements can be misleading due to non-stationarity in treatment effects over time. The sequential experimentation strategies--which typically involve several iterations--can be prohibitively long in such cases. We describe a novel approach that combines fast experiments (e.g., biased experiments run only for a few hours or days) and/or offline proxies (e.g., off-policy evaluation) with long-running, slow experiments to perform sequential, Bayesian optimization over large action spaces in a short amount of time.

cs.LG↗

arXiv2025

Unexpected Improvements to Expected Improvement for Bayesian Optimization

Expected Improvement (EI) is arguably the most popular acquisition function in Bayesian optimization and has found countless successful applications, but its performance is often exceeded by that of more recent methods. Notably, EI and its variants, including for the parallel and multi-objective settings, are challenging to optimize because their acquisition values vanish numerically in many regions. This difficulty generally increases as the number of observations, dimensionality of the search space, or the number of constraints grow, resulting in performance that is inconsistent across the literature and most often sub-optimal. Herein, we propose LogEI, a new family of acquisition functions whose members either have identical or approximately equal optima as their canonical counterparts, but are substantially easier to optimize numerically. We demonstrate that numerical pathologies manifest themselves in "classic" analytic EI, Expected Hypervolume Improvement (EHVI), as well as their constrained, noisy, and parallel variants, and propose corresponding reformulations that remedy these pathologies. Our empirical results show that members of the LogEI family of acquisition functions substantially improve on the optimization performance of their canonical counterparts and surprisingly, are on par with or exceed the performance of recent state-of-the-art acquisition functions, highlighting the understated role of numerical optimization in the literature.

cs.LG↗

arXiv2025

Robust Gaussian Processes via Relevance Pursuit

Gaussian processes (GPs) are non-parametric probabilistic regression models that are popular due to their flexibility, data efficiency, and well-calibrated uncertainty estimates. However, standard GP models assume homoskedastic Gaussian noise, while many real-world applications are subject to non-Gaussian corruptions. Variants of GPs that are more robust to alternative noise models have been proposed, and entail significant trade-offs between accuracy and robustness, and between computational requirements and theoretical guarantees. In this work, we propose and study a GP model that achieves robustness against sparse outliers by inferring data-point-specific noise levels with a sequential selection procedure maximizing the log marginal likelihood that we refer to as relevance pursuit. We show, surprisingly, that the model can be parameterized such that the associated log marginal likelihood is strongly concave in the data-point-specific noise variances, a property rarely found in either robust regression objectives or GP marginal likelihoods. This in turn implies the weak submodularity of the corresponding subset selection problem, and thereby proves approximation guarantees for the proposed algorithm. We compare the model's performance relative to other approaches on diverse regression and Bayesian optimization tasks, including the challenging but common setting of sparse corruptions of the labels within or close to the function range.

cs.LG↗

arXiv2024

Scaling Gaussian Processes for Learning Curve Prediction via Latent Kronecker Structure

A key task in AutoML is to model learning curves of machine learning models jointly as a function of model hyper-parameters and training progression. While Gaussian processes (GPs) are suitable for this task, naïve GPs require $\mathcal{O}(n^3m^3)$ time and $\mathcal{O}(n^2 m^2)$ space for $n$ hyper-parameter configurations and $\mathcal{O}(m)$ learning curve observations per hyper-parameter. Efficient inference via Kronecker structure is typically incompatible with early-stopping due to missing learning curve values. We impose $\textit{latent Kronecker structure}$ to leverage efficient product kernels while handling missing values. In particular, we interpret the joint covariance matrix of observed values as the projection of a latent Kronecker product. Combined with iterative linear solvers and structured matrix-vector multiplication, our method only requires $\mathcal{O}(n^3 + m^3)$ time and $\mathcal{O}(n^2 + m^2)$ space. We show that our GP model can match the performance of a Transformer on a learning curve prediction task.

cs.LG↗

arXiv2024

Joint Composite Latent Space Bayesian Optimization

Bayesian Optimization (BO) is a technique for sample-efficient black-box optimization that employs probabilistic models to identify promising input locations for evaluation. When dealing with composite-structured functions, such as f=g o h, evaluating a specific location x yields observations of both the final outcome f(x) = g(h(x)) as well as the intermediate output(s) h(x). Previous research has shown that integrating information from these intermediate outputs can enhance BO performance substantially. However, existing methods struggle if the outputs h(x) are high-dimensional. Many relevant problems fall into this setting, including in the context of generative AI, molecular design, or robotics. To effectively tackle these challenges, we introduce Joint Composite Latent Space Bayesian Optimization (JoCo), a novel framework that jointly trains neural network encoders and probabilistic models to adaptively compress high-dimensional input and output spaces into manageable latent representations. This enables viable BO on these compressed representations, allowing JoCo to outperform other state-of-the-art methods in high-dimensional BO on a wide variety of simulated and real-world problems.

cs.LG↗

arXiv2024

Accelerating Look-ahead in Bayesian Optimization: Multilevel Monte Carlo is All you Need

We leverage multilevel Monte Carlo (MLMC) to improve the performance of multi-step look-ahead Bayesian optimization (BO) methods that involve nested expectations and maximizations. Often these expectations must be computed by Monte Carlo (MC). The complexity rate of naive MC degrades for nested operations, whereas MLMC is capable of achieving the canonical MC convergence rate for this type of problem, independently of dimension and without any smoothness assumptions. Our theoretical study focuses on the approximation improvements for twoand three-step look-ahead acquisition functions, but, as we discuss, the approach is generalizable in various ways, including beyond the context of BO. Our findings are verified numerically and the benefits of MLMC for BO are illustrated on several benchmark examples. Code is available at https://github.com/Shangda-Yang/MLMCBO .

stat.ML↗

arXiv2024

Bayesian Optimization of Function Networks with Partial Evaluations

Bayesian optimization is a powerful framework for optimizing functions that are expensive or time-consuming to evaluate. Recent work has considered Bayesian optimization of function networks (BOFN), where the objective function is given by a network of functions, each taking as input the output of previous nodes in the network as well as additional parameters. Leveraging this network structure has been shown to yield significant performance improvements. Existing BOFN algorithms for general-purpose networks evaluate the full network at each iteration. However, many real-world applications allow for evaluating nodes individually. To exploit this, we propose a novel knowledge gradient acquisition function that chooses which node and corresponding inputs to evaluate in a cost-aware manner, thereby reducing query costs by evaluating only on a part of the network at each step. We provide an efficient approach to optimizing our acquisition function and show that it outperforms existing BOFN methods and other benchmarks across several synthetic and real-world problems. Our acquisition function is the first to enable cost-aware optimization of a broad class of function networks.

stat.ML↗

arXiv2023

Bayesian Optimization over High-Dimensional Combinatorial Spaces via Dictionary-based Embeddings

We consider the problem of optimizing expensive black-box functions over high-dimensional combinatorial spaces which arises in many science, engineering, and ML applications. We use Bayesian Optimization (BO) and propose a novel surrogate modeling approach for efficiently handling a large number of binary and categorical parameters. The key idea is to select a number of discrete structures from the input space (the dictionary) and use them to define an ordinal embedding for high-dimensional combinatorial structures. This allows us to use existing Gaussian process models for continuous spaces. We develop a principled approach based on binary wavelets to construct dictionaries for binary spaces, and propose a randomized construction method that generalizes to categorical spaces. We provide theoretical justification to support the effectiveness of the dictionary-based embeddings. Our experiments on diverse real-world benchmarks demonstrate the effectiveness of our proposed surrogate modeling approach over state-of-the-art BO methods.

cs.LG↗

arXiv2022

Bayesian Optimization over Discrete and Mixed Spaces via Probabilistic Reparameterization

Optimizing expensive-to-evaluate black-box functions of discrete (and potentially continuous) design parameters is a ubiquitous problem in scientific and engineering applications. Bayesian optimization (BO) is a popular, sample-efficient method that leverages a probabilistic surrogate model and an acquisition function (AF) to select promising designs to evaluate. However, maximizing the AF over mixed or high-cardinality discrete search spaces is challenging standard gradient-based methods cannot be used directly or evaluating the AF at every point in the search space would be computationally prohibitive. To address this issue, we propose using probabilistic reparameterization (PR). Instead of directly optimizing the AF over the search space containing discrete parameters, we instead maximize the expectation of the AF over a probability distribution defined by continuous parameters. We prove that under suitable reparameterizations, the BO policy that maximizes the probabilistic objective is the same as that which maximizes the AF, and therefore, PR enjoys the same regret bounds as the original BO policy using the underlying AF. Moreover, our approach provably converges to a stationary point of the probabilistic objective under gradient ascent using scalable, unbiased estimators of both the probabilistic objective and its gradient. Therefore, as the number of starting points and gradient steps increase, our approach will recover of a maximizer of the AF (an often-neglected requisite for commonly used BO regret bounds). We validate our approach empirically and demonstrate state-of-the-art optimization performance on a wide range of real-world applications. PR is complementary to (and benefits) recent work and naturally generalizes to settings with multiple objectives and black-box constraints.

cs.LG↗

arXiv2022

Multi-Objective Bayesian Optimization over High-Dimensional Search Spaces

Many real world scientific and industrial applications require optimizing multiple competing black-box objectives. When the objectives are expensive-to-evaluate, multi-objective Bayesian optimization (BO) is a popular approach because of its high sample efficiency. However, even with recent methodological advances, most existing multi-objective BO methods perform poorly on search spaces with more than a few dozen parameters and rely on global surrogate models that scale cubically with the number of observations. In this work we propose MORBO, a scalable method for multi-objective BO over high-dimensional search spaces. MORBO identifies diverse globally optimal solutions by performing BO in multiple local regions of the design space in parallel using a coordinated strategy. We show that MORBO significantly advances the state-of-the-art in sample efficiency for several high-dimensional synthetic problems and real world applications, including an optical display design problem and a vehicle design problem with 146 and 222 parameters, respectively. On these problems, where existing BO algorithms fail to scale and perform well, MORBO provides practitioners with order-of-magnitude improvements in sample efficiency over the current approach.

cs.LG↗

arXiv2022

Robust Multi-Objective Bayesian Optimization Under Input Noise

Bayesian optimization (BO) is a sample-efficient approach for tuning design parameters to optimize expensive-to-evaluate, black-box performance metrics. In many manufacturing processes, the design parameters are subject to random input noise, resulting in a product that is often less performant than expected. Although BO methods have been proposed for optimizing a single objective under input noise, no existing method addresses the practical scenario where there are multiple objectives that are sensitive to input perturbations. In this work, we propose the first multi-objective BO method that is robust to input noise. We formalize our goal as optimizing the multivariate value-at-risk (MVaR), a risk measure of the uncertain objectives. Since directly optimizing MVaR is computationally infeasible in many settings, we propose a scalable, theoretically-grounded approach for optimizing MVaR using random scalarizations. Empirically, we find that our approach significantly outperforms alternative methods and efficiently identifies optimal robust designs that will satisfy specifications across multiple metrics with high probability.

cs.LG↗