Daily Papers

Resided at the intersection of multi-fidelity optimization (MFO) and Bayesian optimization (BO), MF BO has found a niche in solving expensive engineering design optimization problems, thanks to its advantages in incorporating physical and mathematical understandings of the problems, saving resources, addressing exploitation-exploration trade-off, considering uncertainty, and processing parallel computing. The increasing number of works dedicated to MF BO suggests the need for a comprehensive review of this advanced optimization technique. In this paper, we survey recent developments of two essential ingredients of MF BO: Gaussian process (GP) based MF surrogates and acquisition functions. We first categorize the existing MF modeling methods and MFO strategies to locate MF BO in a large family of surrogate-based optimization and MFO algorithms. We then exploit the common properties shared between the methods from each ingredient of MF BO to describe important GP-based MF surrogate models and review various acquisition functions. By doing so, we expect to provide a structured understanding of MF BO. Finally, we attempt to reveal important aspects that require further research for applications of MF BO in solving intricate yet important design optimization problems, including constrained optimization, high-dimensional optimization, optimization under uncertainty, and multi-objective optimization.

Determining the optimal data mixture for large language model training remains a challenging problem with an outsized impact on performance. In practice, language model developers continue to rely on heuristic exploration since no learning-based approach has emerged as a reliable solution. In this work, we propose to view the selection of training data mixtures as a black-box hyperparameter optimization problem, for which Bayesian Optimization is a well-established class of appropriate algorithms. Firstly, we cast data mixture learning as a sequential decision-making problem, in which we aim to find a suitable trade-off between the computational cost of training exploratory (proxy-) models and final mixture performance. Secondly, we systematically explore the properties of transferring mixtures learned at a small scale to larger-scale experiments, providing insights and highlighting opportunities for research at a modest scale. By proposing Multi-fidelity Bayesian Optimization as a suitable method in this common scenario, we introduce a natural framework to balance experiment cost with model fit, avoiding the risks of overfitting to smaller scales while minimizing the number of experiments at high cost. We present results for pre-training and instruction finetuning across models ranging from 1 million to 7 billion parameters, varying from simple architectures to state-of-the-art models and benchmarks spanning dozens of datasets. We demonstrate consistently strong results relative to a wide range of baselines, resulting inspeed-ups of over 500% in determining the best data mixture on our largest experiments. In addition, we broaden access to research by sharing ADMIRE IFT Runs, a dataset of 460 full training & evaluation runs worth over 13,000 GPU hours, greatly reducing the cost of conducting research in this area.

High-speed online trajectory planning for UAVs poses a significant challenge due to the need for precise modeling of complex dynamics while also being constrained by computational limitations. This paper presents a multi-fidelity reinforcement learning method (MFRL) that aims to effectively create a realistic dynamics model and simultaneously train a planning policy that can be readily deployed in real-time applications. The proposed method involves the co-training of a planning policy and a reward estimator; the latter predicts the performance of the policy's output and is trained efficiently through multi-fidelity Bayesian optimization. This optimization approach models the correlation between different fidelity levels, thereby constructing a high-fidelity model based on a low-fidelity foundation, which enables the accurate development of the reward model with limited high-fidelity experiments. The framework is further extended to include real-world flight experiments in reinforcement learning training, allowing the reward model to precisely reflect real-world constraints and broadening the policy's applicability to real-world scenarios. We present rigorous evaluations by training and testing the planning policy in both simulated and real-world environments. The resulting trained policy not only generates faster and more reliable trajectories compared to the baseline snap minimization method, but it also achieves trajectory updates in 2 ms on average, while the baseline method takes several minutes.

Bayesian optimization is an approach to optimizing objective functions that take a long time (minutes or hours) to evaluate. It is best-suited for optimization over continuous domains of less than 20 dimensions, and tolerates stochastic noise in function evaluations. It builds a surrogate for the objective and quantifies the uncertainty in that surrogate using a Bayesian machine learning technique, Gaussian process regression, and then uses an acquisition function defined from this surrogate to decide where to sample. In this tutorial, we describe how Bayesian optimization works, including Gaussian process regression and three common acquisition functions: expected improvement, entropy search, and knowledge gradient. We then discuss more advanced techniques, including running multiple function evaluations in parallel, multi-fidelity and multi-information source optimization, expensive-to-evaluate constraints, random environmental conditions, multi-task Bayesian optimization, and the inclusion of derivative information. We conclude with a discussion of Bayesian optimization software and future research directions in the field. Within our tutorial material we provide a generalization of expected improvement to noisy evaluations, beyond the noise-free setting where it is more commonly applied. This generalization is justified by a formal decision-theoretic argument, standing in contrast to previous ad hoc modifications.

Long-horizon language-model agents are dominated, in lines of code and in operational complexity, not by their underlying model but by the harness that wraps it: context compaction, tool caching, semantic memory, trajectory reuse, speculative tool prediction, and the glue that binds the model to a sandboxed execution environment. We argue that harness design is a first-class machine-learning problem and that automated configuration search dominates manual stacking once the flag space exceeds a handful of bits. We defend this claim in two steps. First, we formalize automated harness optimization as constrained noisy Bayesian optimization over a mixed-variable, cost-heterogeneous configuration space with cold-start-corrected rewards and a posterior chance-constrained safety check, and give a reference solver, HARBOR (Harness Axis-aligned Regularized Bayesian Optimization Routine), built from a block-additive SAAS surrogate, multi-fidelity cost-aware acquisition, and TuRBO trust regions. Second, we instantiate the problem in a flag-gated harness over a production coding agent and report a controlled four-round manual-tuning case study against a fixed task suite and an end-to-end HARBOR run. The formulation itself is task-class agnostic: the configuration space, reward correction, acquisition, and safety check apply to any agent harness with a bounded flag space and a reproducible task suite.

We introduce a model-based asynchronous multi-fidelity method for hyperparameter and neural architecture search that combines the strengths of asynchronous Hyperband and Gaussian process-based Bayesian optimization. At the heart of our method is a probabilistic model that can simultaneously reason across hyperparameters and resource levels, and supports decision-making in the presence of pending evaluations. We demonstrate the effectiveness of our method on a wide range of challenging benchmarks, for tabular data, image classification and language modelling, and report substantial speed-ups over current state-of-the-art methods. Our new methods, along with asynchronous baselines, are implemented in a distributed framework which will be open sourced along with this publication.

In multi-fidelity optimization, biased approximations of varying costs of the target function are available. This paper studies the problem of optimizing a locally smooth function with a limited budget, where the learner has to make a tradeoff between the cost and the bias of these approximations. We first prove lower bounds for the simple regret under different assumptions on the fidelities, based on a cost-to-bias function. We then present the Kometo algorithm which achieves, with additional logarithmic factors, the same rates without any knowledge of the function smoothness and fidelity assumptions, and improves previously proven guarantees. We finally empirically show that our algorithm outperforms previous multi-fidelity optimization methods without the knowledge of problem-dependent parameters.

The performance of many machine learning models depends on their hyper-parameter settings. Bayesian Optimization has become a successful tool for hyper-parameter optimization of machine learning algorithms, which aims to identify optimal hyper-parameters during an iterative sequential process. However, most of the Bayesian Optimization algorithms are designed to select models for effectiveness only and ignore the important issue of model training efficiency. Given that both model effectiveness and training time are important for real-world applications, models selected for effectiveness may not meet the strict training time requirements necessary to deploy in a production environment. In this work, we present a unified Bayesian Optimization framework for jointly optimizing models for both prediction effectiveness and training efficiency. We propose an objective that captures the tradeoff between these two metrics and demonstrate how we can jointly optimize them in a principled Bayesian Optimization framework. Experiments on model selection for recommendation tasks indicate models selected this way significantly improves model training efficiency while maintaining strong effectiveness as compared to state-of-the-art Bayesian Optimization algorithms.

The optimization of expensive-to-evaluate black-box functions is prevalent in various scientific disciplines. Bayesian optimization is an automatic, general and sample-efficient method to solve these problems with minimal knowledge of the underlying function dynamics. However, the ability of Bayesian optimization to incorporate prior knowledge or beliefs about the function at hand in order to accelerate the optimization is limited, which reduces its appeal for knowledgeable practitioners with tight budgets. To allow domain experts to customize the optimization routine, we propose ColaBO, the first Bayesian-principled framework for incorporating prior beliefs beyond the typical kernel structure, such as the likely location of the optimizer or the optimal value. The generality of ColaBO makes it applicable across different Monte Carlo acquisition functions and types of user beliefs. We empirically demonstrate ColaBO's ability to substantially accelerate optimization when the prior information is accurate, and to retain approximately default performance when it is misleading.

Many state-of-the-art hyperparameter optimization (HPO) algorithms rely on model-based optimizers that learn surrogate models of the target function to guide the search. Gaussian processes are the de facto surrogate model due to their ability to capture uncertainty but they make strong assumptions about the observation noise, which might not be warranted in practice. In this work, we propose to leverage conformalized quantile regression which makes minimal assumptions about the observation noise and, as a result, models the target function in a more realistic and robust fashion which translates to quicker HPO convergence on empirical benchmarks. To apply our method in a multi-fidelity setting, we propose a simple, yet effective, technique that aggregates observed results across different resource levels and outperforms conventional methods across many empirical tasks.

Bayesian optimization provides sample-efficient global optimization for a broad range of applications, including automatic machine learning, engineering, physics, and experimental design. We introduce BoTorch, a modern programming framework for Bayesian optimization that combines Monte-Carlo (MC) acquisition functions, a novel sample average approximation optimization approach, auto-differentiation, and variance reduction techniques. BoTorch's modular design facilitates flexible specification and optimization of probabilistic models written in PyTorch, simplifying implementation of new acquisition functions. Our approach is backed by novel theoretical convergence results and made practical by a distinctive algorithmic foundation that leverages fast predictive distributions, hardware acceleration, and deterministic optimization. We also propose a novel "one-shot" formulation of the Knowledge Gradient, enabled by a combination of our theoretical and software contributions. In experiments, we demonstrate the improved sample efficiency of BoTorch relative to other popular libraries.

Bayesian optimization (BO) is a powerful approach for optimizing complex and expensive-to-evaluate black-box functions. Its importance is underscored in many applications, notably including hyperparameter tuning, but its efficacy depends on efficiently balancing exploration and exploitation. While there has been substantial progress in BO methods, striking this balance remains a delicate process. In this light, we present LLAMBO, a novel approach that integrates the capabilities of Large Language Models (LLM) within BO. At a high level, we frame the BO problem in natural language, enabling LLMs to iteratively propose and evaluate promising solutions conditioned on historical evaluations. More specifically, we explore how combining contextual understanding, few-shot learning proficiency, and domain knowledge of LLMs can improve model-based BO. Our findings illustrate that LLAMBO is effective at zero-shot warmstarting, and enhances surrogate modeling and candidate sampling, especially in the early stages of search when observations are sparse. Our approach is performed in context and does not require LLM finetuning. Additionally, it is modular by design, allowing individual components to be integrated into existing BO frameworks, or function cohesively as an end-to-end method. We empirically validate LLAMBO's efficacy on the problem of hyperparameter tuning, highlighting strong empirical performance across a range of diverse benchmarks, proprietary, and synthetic tasks.

Bayesian optimization has attracted huge attention from diverse research areas in science and engineering, since it is capable of efficiently finding a global optimum of an expensive-to-evaluate black-box function. In general, a probabilistic regression model is widely used as a surrogate function to model an explicit distribution over function evaluations given an input to estimate and a training dataset. Beyond the probabilistic regression-based methods, density ratio estimation-based Bayesian optimization has been suggested in order to estimate a density ratio of the groups relatively close and relatively far to a global optimum. Developing this line of research further, supervised classifiers are employed to estimate a class probability for the two groups instead of a density ratio. However, the supervised classifiers used in this strategy are prone to be overconfident for known knowledge on global solution candidates. Supposing that we have access to unlabeled points, e.g., predefined fixed-size pools, we propose density ratio estimation-based Bayesian optimization with semi-supervised learning to solve this challenge. Finally, we show the empirical results of our methods and several baseline methods in two distinct scenarios with unlabeled point sampling and a fixed-size pool, and analyze the validity of our methods in diverse experiments.

Recent work reported that simple Bayesian optimization (BO) methods perform well for high-dimensional real-world tasks, seemingly contradicting prior work and tribal knowledge. This paper investigates why. We identify underlying challenges that arise in high-dimensional BO and explain why recent methods succeed. Our empirical analysis shows 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 methods that promote local search behaviors are better suited for the task. We find that maximum likelihood estimation (MLE) of GP length scales suffices for state-of-the-art performance. Based on this, we propose a simple variant of MLE called MSR that leverages these findings to achieve state-of-the-art performance on a comprehensive set of real-world applications. We present targeted experiments to illustrate and confirm our findings.

Bayesian Optimization (BO) is a foundational strategy in the field of engineering design optimization for efficiently handling black-box functions with many constraints and expensive evaluations. This paper introduces a fast and accurate BO framework that leverages Pre-trained Transformers for Bayesian Optimization (PFN4sBO) to address constrained optimization problems in engineering. Unlike traditional BO methods that rely heavily on Gaussian Processes (GPs), our approach utilizes Prior-data Fitted Networks (PFNs), a type of pre-trained transformer, to infer constraints and optimal solutions without requiring any iterative retraining. We demonstrate the effectiveness of PFN-based BO through a comprehensive benchmark consisting of fifteen test problems, encompassing synthetic, structural, and engineering design challenges. Our findings reveal that PFN-based BO significantly outperforms Constrained Expected Improvement and Penalty-based GP methods by an order of magnitude in speed while also outperforming them in accuracy in identifying feasible, optimal solutions. This work showcases the potential of integrating machine learning with optimization techniques in solving complex engineering challenges, heralding a significant leap forward for optimization methodologies, opening up the path to using PFN-based BO to solve other challenging problems, such as enabling user-guided interactive BO, adaptive experiment design, or multi-objective design optimization. Additionally, we establish a benchmark for evaluating BO algorithms in engineering design, offering a robust platform for future research and development in the field. This benchmark framework for evaluating new BO algorithms in engineering design will be published at https://github.com/rosenyu304/BOEngineeringBenchmark.

Bayesian optimization is a highly efficient approach to optimizing objective functions which are expensive to query. These objectives are typically represented by Gaussian process (GP) surrogate models which are easy to optimize and support exact inference. While standard GP surrogates have been well-established in Bayesian optimization, Bayesian neural networks (BNNs) have recently become practical function approximators, with many benefits over standard GPs such as the ability to naturally handle non-stationarity and learn representations for high-dimensional data. In this paper, we study BNNs as alternatives to standard GP surrogates for optimization. We consider a variety of approximate inference procedures for finite-width BNNs, including high-quality Hamiltonian Monte Carlo, low-cost stochastic MCMC, and heuristics such as deep ensembles. We also consider infinite-width BNNs and partially stochastic models such as deep kernel learning. We evaluate this collection of surrogate models on diverse problems with varying dimensionality, number of objectives, non-stationarity, and discrete and continuous inputs. We find: (i) the ranking of methods is highly problem dependent, suggesting the need for tailored inductive biases; (ii) HMC is the most successful approximate inference procedure for fully stochastic BNNs; (iii) full stochasticity may be unnecessary as deep kernel learning is relatively competitive; (iv) infinite-width BNNs are particularly promising, especially in high dimensions.

Physics-informed neural networks (PINNs) have emerged as a powerful paradigm for solving partial differential equations (PDEs) by embedding physical laws directly into neural network training. However, solving high-fidelity PDEs remains computationally prohibitive, particularly for parametric systems requiring multiple evaluations across varying parameter configurations. This paper presents MF-BPINN, a novel multi-fidelity framework that synergistically combines physics-informed neural networks with Bayesian uncertainty quantification and adaptive residual learning. Our approach leverages abundant low-fidelity simulations alongside sparse high-fidelity data through a hierarchical neural architecture that learns nonlinear correlations across fidelity levels. We introduce an adaptive residual network with learnable gating mechanisms that dynamically balances linear and nonlinear fidelity discrepancies. Furthermore, we develop a rigorous Bayesian framework employing Hamiltonian Monte Carlo.

Bayesian Optimization (BO) is typically used to optimize an unknown function f that is noisy and costly to evaluate, by exploiting an acquisition function that must be maximized at each optimization step. Even if provably asymptotically optimal BO algorithms are efficient at optimizing low-dimensional functions, scaling them to high-dimensional spaces remains an open problem, often tackled by assuming an additive structure for f. By doing so, BO algorithms typically introduce additional restrictive assumptions on the additive structure that reduce their applicability domain. This paper contains two main contributions: (i) we relax the restrictive assumptions on the additive structure of f without weakening the maximization guarantees of the acquisition function, and (ii) we address the over-exploration problem for decentralized BO algorithms. To these ends, we propose DuMBO, an asymptotically optimal decentralized BO algorithm that achieves very competitive performance against state-of-the-art BO algorithms, especially when the additive structure of f comprises high-dimensional factors.

To balance quality and cost, various domain areas of science and engineering run simulations at multiple levels of sophistication. Multi-fidelity active learning aims to learn a direct mapping from input parameters to simulation outputs at the highest fidelity by actively acquiring data from multiple fidelity levels. However, existing approaches based on Gaussian processes are hardly scalable to high-dimensional data. Deep learning-based methods often impose a hierarchical structure in hidden representations, which only supports passing information from low-fidelity to high-fidelity. These approaches can lead to the undesirable propagation of errors from low-fidelity representations to high-fidelity ones. We propose a novel framework called Disentangled Multi-fidelity Deep Bayesian Active Learning (D-MFDAL), which learns the surrogate models conditioned on the distribution of functions at multiple fidelities. On benchmark tasks of learning deep surrogates of partial differential equations including heat equation, Poisson's equation and fluid simulations, our approach significantly outperforms state-of-the-art in prediction accuracy and sample efficiency.

Bayesian optimisation is a popular, surrogate model-based approach for optimising expensive black-box functions. Given a surrogate model, the next location to expensively evaluate is chosen via maximisation of a cheap-to-query acquisition function. We present an epsilon-greedy procedure for Bayesian optimisation in batch settings in which the black-box function can be evaluated multiple times in parallel. Our epsilon-shotgun algorithm leverages the model's prediction, uncertainty, and the approximated rate of change of the landscape to determine the spread of batch solutions to be distributed around a putative location. The initial target location is selected either in an exploitative fashion on the mean prediction, or -- with probability epsilon -- from elsewhere in the design space. This results in locations that are more densely sampled in regions where the function is changing rapidly and in locations predicted to be good (i.e close to predicted optima), with more scattered samples in regions where the function is flatter and/or of poorer quality. We empirically evaluate the epsilon-shotgun methods on a range of synthetic functions and two real-world problems, finding that they perform at least as well as state-of-the-art batch methods and in many cases exceed their performance.

We study preferential Bayesian optimization (BO) where reliable feedback is limited to pairwise comparison called duels. An important challenge in preferential BO, which uses the preferential Gaussian process (GP) model to represent flexible preference structure, is that the posterior distribution is a computationally intractable skew GP. The most widely used approach for preferential BO is Gaussian approximation, which ignores the skewness of the true posterior. Alternatively, Markov chain Monte Carlo (MCMC) based preferential BO is also proposed. In this work, we first verify the accuracy of Gaussian approximation, from which we reveal the critical problem that the predictive probability of duels can be inaccurate. This observation motivates us to improve the MCMC-based estimation for skew GP, for which we show the practical efficiency of Gibbs sampling and derive the low variance MC estimator. However, the computational time of MCMC can still be a bottleneck in practice. Towards building a more practical preferential BO, we develop a new method that achieves both high computational efficiency and low sample complexity, and then demonstrate its effectiveness through extensive numerical experiments.

Bayesian optimization (BO) has established itself as a leading strategy for efficiently optimizing expensive-to-evaluate functions. Existing BO methods mostly rely on Gaussian process (GP) surrogate models and are not applicable to (doubly-stochastic) Gaussian Cox processes, where the observation process is modulated by a latent intensity function modeled as a GP. In this paper, we propose a novel maximum a posteriori inference of Gaussian Cox processes. It leverages the Laplace approximation and change of kernel technique to transform the problem into a new reproducing kernel Hilbert space, where it becomes more tractable computationally. It enables us to obtain both a functional posterior of the latent intensity function and the covariance of the posterior, thus extending existing works that often focus on specific link functions or estimating the posterior mean. Using the result, we propose a BO framework based on the Gaussian Cox process model and further develop a Nystr\"om approximation for efficient computation. Extensive evaluations on various synthetic and real-world datasets demonstrate significant improvement over state-of-the-art inference solutions for Gaussian Cox processes, as well as effective BO with a wide range of acquisition functions designed through the underlying Gaussian Cox process model.

We propose an extension of Thompson sampling to optimization problems over function spaces where the objective is a known functional of an unknown operator's output. We assume that queries to the operator (such as running a high-fidelity simulator or physical experiment) are costly, while functional evaluations on the operator's output are inexpensive. Our algorithm employs a sample-then-optimize approach using neural operator surrogates. This strategy avoids explicit uncertainty quantification by treating trained neural operators as approximate samples from a Gaussian process (GP) posterior. We derive regret bounds and theoretical results connecting neural operators with GPs in infinite-dimensional settings. Experiments benchmark our method against other Bayesian optimization baselines on functional optimization tasks involving partial differential equations of physical systems, demonstrating better sample efficiency and significant performance gains.

Optimizing multiple competing black-box objectives is a challenging problem in many fields, including science, engineering, and machine learning. Multi-objective Bayesian optimization (MOBO) is a sample-efficient approach for identifying the optimal trade-offs between the objectives. However, many existing methods perform poorly when the observations are corrupted by noise. We propose a novel acquisition function, NEHVI, that overcomes this important practical limitation by applying a Bayesian treatment to the popular expected hypervolume improvement (EHVI) criterion and integrating over this uncertainty in the Pareto frontier. We argue that, even in the noiseless setting, generating multiple candidates in parallel is an incarnation of EHVI with uncertainty in the Pareto frontier and therefore can be addressed using the same underlying technique. Through this lens, we derive a natural parallel variant, qNEHVI, that reduces computational complexity of parallel EHVI from exponential to polynomial with respect to the batch size. qNEHVI is one-step Bayes-optimal for hypervolume maximization in both noisy and noiseless environments, and we show that it can be optimized effectively with gradient-based methods via sample average approximation. Empirically, we demonstrate not only that qNEHVI is substantially more robust to observation noise than existing MOBO approaches, but also that it achieves state-of-the-art optimization performance and competitive wall-times in large-batch environments.

In this paper we develop a dynamic form of Bayesian optimization for machine learning models with the goal of rapidly finding good hyperparameter settings. Our method uses the partial information gained during the training of a machine learning model in order to decide whether to pause training and start a new model, or resume the training of a previously-considered model. We specifically tailor our method to machine learning problems by developing a novel positive-definite covariance kernel to capture a variety of training curves. Furthermore, we develop a Gaussian process prior that scales gracefully with additional temporal observations. Finally, we provide an information-theoretic framework to automate the decision process. Experiments on several common machine learning models show that our approach is extremely effective in practice.

Bayesian optimization (BO) has contributed greatly to improving model performance by suggesting promising hyperparameter configurations iteratively based on observations from multiple training trials. However, only partial knowledge (i.e., the measured performances of trained models and their hyperparameter configurations) from previous trials is transferred. On the other hand, Self-Distillation (SD) only transfers partial knowledge learned by the task model itself. To fully leverage the various knowledge gained from all training trials, we propose the BOSS framework, which combines BO and SD. BOSS suggests promising hyperparameter configurations through BO and carefully selects pre-trained models from previous trials for SD, which are otherwise abandoned in the conventional BO process. BOSS achieves significantly better performance than both BO and SD in a wide range of tasks including general image classification, learning with noisy labels, semi-supervised learning, and medical image analysis tasks.

Hyperparameter optimization (HPO) is crucial for fine-tuning machine learning models but can be computationally expensive. To reduce costs, Multi-fidelity HPO (MF-HPO) leverages intermediate accuracy levels in the learning process and discards low-performing models early on. We compared various representative MF-HPO methods against a simple baseline on classical benchmark data. The baseline involved discarding all models except the Top-K after training for only one epoch, followed by further training to select the best model. Surprisingly, this baseline achieved similar results to its counterparts, while requiring an order of magnitude less computation. Upon analyzing the learning curves of the benchmark data, we observed a few dominant learning curves, which explained the success of our baseline. This suggests that researchers should (1) always use the suggested baseline in benchmarks and (2) broaden the diversity of MF-HPO benchmarks to include more complex cases.

Bayesian optimization (BO) is a powerful framework to optimize black-box expensive-to-evaluate functions via sequential interactions. In several important problems (e.g. drug discovery, circuit design, neural architecture search, etc.), though, such functions are defined over large combinatorial and unstructured spaces. This makes existing BO algorithms not feasible due to the intractable maximization of the acquisition function over these domains. To address this issue, we propose GameOpt, a novel game-theoretical approach to combinatorial BO. GameOpt establishes a cooperative game between the different optimization variables, and selects points that are game equilibria of an upper confidence bound acquisition function. These are stable configurations from which no variable has an incentive to deviate- analog to local optima in continuous domains. Crucially, this allows us to efficiently break down the complexity of the combinatorial domain into individual decision sets, making GameOpt scalable to large combinatorial spaces. We demonstrate the application of GameOpt to the challenging protein design problem and validate its performance on four real-world protein datasets. Each protein can take up to 20^{X} possible configurations, where X is the length of a protein, making standard BO methods infeasible. Instead, our approach iteratively selects informative protein configurations and very quickly discovers highly active protein variants compared to other baselines.

Bayesian optimisation is a popular approach for optimising expensive black-box functions. The next location to be evaluated is selected via maximising an acquisition function that balances exploitation and exploration. Gaussian processes, the surrogate models of choice in Bayesian optimisation, are often used with a constant prior mean function equal to the arithmetic mean of the observed function values. We show that the rate of convergence can depend sensitively on the choice of mean function. We empirically investigate 8 mean functions (constant functions equal to the arithmetic mean, minimum, median and maximum of the observed function evaluations, linear, quadratic polynomials, random forests and RBF networks), using 10 synthetic test problems and two real-world problems, and using the Expected Improvement and Upper Confidence Bound acquisition functions. We find that for design dimensions ge5 using a constant mean function equal to the worst observed quality value is consistently the best choice on the synthetic problems considered. We argue that this worst-observed-quality function promotes exploitation leading to more rapid convergence. However, for the real-world tasks the more complex mean functions capable of modelling the fitness landscape may be effective, although there is no clearly optimum choice.

We consider the problem of finding an input to a stochastic black box function such that the scalar output of the black box function is as close as possible to a target value in the sense of the expected squared error. While the optimization of stochastic black boxes is classic in (robust) Bayesian optimization, the current approaches based on Gaussian processes predominantly focus either on i) maximization/minimization rather than target value optimization or ii) on the expectation, but not the variance of the output, ignoring output variations due to stochasticity in uncontrollable environmental variables. In this work, we fill this gap and derive acquisition functions for common criteria such as the expected improvement, the probability of improvement, and the lower confidence bound, assuming that aleatoric effects are Gaussian with known variance. Our experiments illustrate that this setting is compatible with certain extensions of Gaussian processes, and show that the thus derived acquisition functions can outperform classical Bayesian optimization even if the latter assumptions are violated. An industrial use case in billet forging is presented.

Building local surrogates to accelerate stationary point searches on potential energy surfaces spans decades of effort. Done correctly, surrogates can reduce the number of expensive electronic structure evaluations by roughly an order of magnitude while preserving the accuracy of the underlying theory, with the gain depending on oracle cost, search distance, and the availability of analytical forces. We present a unified Bayesian optimization view of minimization, single-point saddle searches, and double-ended path searches: all three share one six-step surrogate loop and differ only in the inner optimization target and the acquisition criterion. The framework uses Gaussian process regression with derivative observations, inverse-distance kernels, and active learning, and we develop optional extensions for production use, including farthest-point sampling with the Earth Mover's Distance, MAP regularization, an adaptive trust radius, and random Fourier features for scaling. Accompanying pedagogical Rust code demonstrates that all three applications use the same Bayesian optimization loop, bridging the gap between theoretical formulation and practical execution.

Learning to optimize has emerged as a powerful framework for various optimization and machine learning tasks. Current such "meta-optimizers" often learn in the space of continuous optimization algorithms that are point-based and uncertainty-unaware. To overcome the limitations, we propose a meta-optimizer that learns in the algorithmic space of both point-based and population-based optimization algorithms. The meta-optimizer targets at a meta-loss function consisting of both cumulative regret and entropy. Specifically, we learn and interpret the update formula through a population of LSTMs embedded with sample- and feature-level attentions. Meanwhile, we estimate the posterior directly over the global optimum and use an uncertainty measure to help guide the learning process. Empirical results over non-convex test functions and the protein-docking application demonstrate that this new meta-optimizer outperforms existing competitors.

Computing a Gaussian process (GP) posterior has a computational cost cubical in the number of historical points. A reformulation of the same GP posterior highlights that this complexity mainly depends on how many unique historical points are considered. This can have important implication in active learning settings, where the set of historical points is constructed sequentially by the learner. We show that sequential black-box optimization based on GPs (GP-Opt) can be made efficient by sticking to a candidate solution for multiple evaluation steps and switch only when necessary. Limiting the number of switches also limits the number of unique points in the history of the GP. Thus, the efficient GP reformulation can be used to exactly and cheaply compute the posteriors required to run the GP-Opt algorithms. This approach is especially useful in real-world applications of GP-Opt with high switch costs (e.g. switching chemicals in wet labs, data/model loading in hyperparameter optimization). As examples of this meta-approach, we modify two well-established GP-Opt algorithms, GP-UCB and GP-EI, to switch candidates as infrequently as possible adapting rules from batched GP-Opt. These versions preserve all the theoretical no-regret guarantees while improving practical aspects of the algorithms such as runtime, memory complexity, and the ability of batching candidates and evaluating them in parallel.

Bayesian optimisation (BO) uses probabilistic surrogate models - usually Gaussian processes (GPs) - for the optimisation of expensive black-box functions. At each BO iteration, the GP hyperparameters are fit to previously-evaluated data by maximising the marginal likelihood. However, this fails to account for uncertainty in the hyperparameters themselves, leading to overconfident model predictions. This uncertainty can be accounted for by taking the Bayesian approach of marginalising out the model hyperparameters. We investigate whether a fully-Bayesian treatment of the Gaussian process hyperparameters in BO (FBBO) leads to improved optimisation performance. Since an analytic approach is intractable, we compare FBBO using three approximate inference schemes to the maximum likelihood approach, using the Expected Improvement (EI) and Upper Confidence Bound (UCB) acquisition functions paired with ARD and isotropic Matern kernels, across 15 well-known benchmark problems for 4 observational noise settings. FBBO using EI with an ARD kernel leads to the best performance in the noise-free setting, with much less difference between combinations of BO components when the noise is increased. FBBO leads to over-exploration with UCB, but is not detrimental with EI. Therefore, we recommend that FBBO using EI with an ARD kernel as the default choice for BO.

We introduce a gradient-based approach for the problem of Bayesian optimal experimental design to learn causal models in a batch setting -- a critical component for causal discovery from finite data where interventions can be costly or risky. Existing methods rely on greedy approximations to construct a batch of experiments while using black-box methods to optimize over a single target-state pair to intervene with. In this work, we completely dispose of the black-box optimization techniques and greedy heuristics and instead propose a conceptually simple end-to-end gradient-based optimization procedure to acquire a set of optimal intervention target-state pairs. Such a procedure enables parameterization of the design space to efficiently optimize over a batch of multi-target-state interventions, a setting which has hitherto not been explored due to its complexity. We demonstrate that our proposed method outperforms baselines and existing acquisition strategies in both single-target and multi-target settings across a number of synthetic datasets.

This paper studies the black-box optimization task which aims to find the maxima of a black-box function using a static set of its observed input-output pairs. This is often achieved via learning and optimizing a surrogate function with that offline data. Alternatively, it can also be framed as an inverse modeling task that maps a desired performance to potential input candidates that achieve it. Both approaches are constrained by the limited amount of offline data. To mitigate this limitation, we introduce a new perspective that casts offline optimization as a distributional translation task. This is formulated as learning a probabilistic bridge transforming an implicit distribution of low-value inputs (i.e., offline data) into another distribution of high-value inputs (i.e., solution candidates). Such probabilistic bridge can be learned using low- and high-value inputs sampled from synthetic functions that resemble the target function. These synthetic functions are constructed as the mean posterior of multiple Gaussian processes fitted with different parameterizations on the offline data, alleviating the data bottleneck. The proposed approach is evaluated on an extensive benchmark comprising most recent methods, demonstrating significant improvement and establishing a new state-of-the-art performance. Our code is publicly available at https://github.com/cuong-dm/ROOT.

Bayesian Optimization (BO) is widely and successfully adopted for solving optimization problems having an expensive-to-evaluate, black-box, and non-convex objective function. However, the vanilla BO algorithm is not able to exploit possible symmetries characterizing the target problem. An intuitive case is given by optimal location problems, whose decision variables refer to a finite set of points within a continuous space, with the order of points not affecting the value of the objective function. We refer to this setting as optimization over layouts to distinguish from optimization over point-clouds where, instead, the order of points counts. As an instance of optimization over layouts we consider a real-life industrial-relevant application, that is the optimization of the layout of an offshore wind farm: given identical wind turbines, switching any pair of them has not any effect on the annual energy production. Based on Optimal Transport theory, we propose a Permutation-Invariant BO approach, namely PIBO, proved to provide better wind farm layouts when compared to the vanilla BO approach while cutting computation time roughly in half.

In the post-Dennard era, optimizing embedded systems requires navigating complex trade-offs between energy efficiency and latency. Traditional heuristic tuning is often inefficient in such high-dimensional, non-smooth landscapes. In this work, we propose a Bayesian Optimization framework using Gaussian Processes to automate the search for optimal scheduling configurations on heterogeneous multi-core architectures. We explicitly address the multi-objective nature of the problem by approximating the Pareto Frontier between energy and time. Furthermore, by incorporating Sensitivity Analysis (fANOVA) and comparing different covariance kernels (e.g., Matérn vs. RBF), we provide physical interpretability to the black-box model, revealing the dominant hardware parameters driving system performance.

Offline reinforcement learning enables agents to leverage large pre-collected datasets of environment transitions to learn control policies, circumventing the need for potentially expensive or unsafe online data collection. Significant progress has been made recently in offline model-based reinforcement learning, approaches which leverage a learned dynamics model. This typically involves constructing a probabilistic model, and using the model uncertainty to penalize rewards where there is insufficient data, solving for a pessimistic MDP that lower bounds the true MDP. Existing methods, however, exhibit a breakdown between theory and practice, whereby pessimistic return ought to be bounded by the total variation distance of the model from the true dynamics, but is instead implemented through a penalty based on estimated model uncertainty. This has spawned a variety of uncertainty heuristics, with little to no comparison between differing approaches. In this paper, we compare these heuristics, and design novel protocols to investigate their interaction with other hyperparameters, such as the number of models, or imaginary rollout horizon. Using these insights, we show that selecting these key hyperparameters using Bayesian Optimization produces superior configurations that are vastly different to those currently used in existing hand-tuned state-of-the-art methods, and result in drastically stronger performance.

Learning decompositions of expensive-to-evaluate black-box functions promises to scale Bayesian optimisation (BO) to high-dimensional problems. However, the success of these techniques depends on finding proper decompositions that accurately represent the black-box. While previous works learn those decompositions based on data, we investigate data-independent decomposition sampling rules in this paper. We find that data-driven learners of decompositions can be easily misled towards local decompositions that do not hold globally across the search space. Then, we formally show that a random tree-based decomposition sampler exhibits favourable theoretical guarantees that effectively trade off maximal information gain and functional mismatch between the actual black-box and its surrogate as provided by the decomposition. Those results motivate the development of the random decomposition upper-confidence bound algorithm (RDUCB) that is straightforward to implement - (almost) plug-and-play - and, surprisingly, yields significant empirical gains compared to the previous state-of-the-art on a comprehensive set of benchmarks. We also confirm the plug-and-play nature of our modelling component by integrating our method with HEBO, showing improved practical gains in the highest dimensional tasks from Bayesmark.

We focus on the problem of black-box adversarial attacks, where the aim is to generate adversarial examples for deep learning models solely based on information limited to output label~(hard label) to a queried data input. We propose a simple and efficient Bayesian Optimization~(BO) based approach for developing black-box adversarial attacks. Issues with BO's performance in high dimensions are avoided by searching for adversarial examples in a structured low-dimensional subspace. We demonstrate the efficacy of our proposed attack method by evaluating both ell_infty and ell_2 norm constrained untargeted and targeted hard label black-box attacks on three standard datasets - MNIST, CIFAR-10 and ImageNet. Our proposed approach consistently achieves 2x to 10x higher attack success rate while requiring 10x to 20x fewer queries compared to the current state-of-the-art black-box adversarial attacks.

To minimize the average of a set of log-convex functions, the stochastic Newton method iteratively updates its estimate using subsampled versions of the full objective's gradient and Hessian. We contextualize this optimization problem as sequential Bayesian inference on a latent state-space model with a discriminatively-specified observation process. Applying Bayesian filtering then yields a novel optimization algorithm that considers the entire history of gradients and Hessians when forming an update. We establish matrix-based conditions under which the effect of older observations diminishes over time, in a manner analogous to Polyak's heavy ball momentum. We illustrate various aspects of our approach with an example and review other relevant innovations for the stochastic Newton method.

In offline multi-objective optimization (MOO), we leverage an offline dataset of designs and their associated labels to simultaneously minimize multiple objectives. This setting more closely mirrors complex real-world problems compared to single-objective optimization. Recent works mainly employ evolutionary algorithms and Bayesian optimization, with limited attention given to the generative modeling capabilities inherent in such data. In this study, we explore generative modeling in offline MOO through flow matching, noted for its effectiveness and efficiency. We introduce ParetoFlow, specifically designed to guide flow sampling to approximate the Pareto front. Traditional predictor (classifier) guidance is inadequate for this purpose because it models only a single objective. In response, we propose a multi-objective predictor guidance module that assigns each sample a weight vector, representing a weighted distribution across multiple objective predictions. A local filtering scheme is introduced to address non-convex Pareto fronts. These weights uniformly cover the entire objective space, effectively directing sample generation towards the Pareto front. Since distributions with similar weights tend to generate similar samples, we introduce a neighboring evolution module to foster knowledge sharing among neighboring distributions. This module generates offspring from these distributions, and selects the most promising one for the next iteration. Our method achieves state-of-the-art performance across various tasks.

The efficiency of Bayesian optimization (BO) relies heavily on the choice of the Gaussian process (GP) kernel, which plays a central role in balancing exploration and exploitation under limited evaluation budgets. Traditional BO methods often rely on fixed or heuristic kernel selection strategies, which can result in slow convergence or suboptimal solutions when the chosen kernel is poorly suited to the underlying objective function. To address this limitation, we propose a freshly-baked Context-Aware Kernel Evolution (CAKE) to enhance BO with large language models (LLMs). Concretely, CAKE leverages LLMs as the crossover and mutation operators to adaptively generate and refine GP kernels based on the observed data throughout the optimization process. To maximize the power of CAKE, we further propose BIC-Acquisition Kernel Ranking (BAKER) to select the most effective kernel through balancing the model fit measured by the Bayesian information criterion (BIC) with the expected improvement at each iteration of BO. Extensive experiments demonstrate that our fresh CAKE-based BO method consistently outperforms established baselines across a range of real-world tasks, including hyperparameter optimization, controller tuning, and photonic chip design. Our code is publicly available at https://github.com/cake4bo/cake.

The work focuses on gathering high-fidelity and low-fidelity numerical simulations data using Nektar++ (Solver based on Applied Mathematics) and XFOIL respectively. The utilization of the higher polynomial distribution in calculating the Coefficient of lift and drag has demonstrated superior accuracy and precision. Further, Co-kriging Data fusion and Adaptive sampling technique has been used to obtain the precise data predictions for the lift and drag within the confined domain without conducting the costly simulations on HPC clusters. This creates a methodology to quantifying uncertainty in computational fluid dynamics by minimizing the required number of samples. To minimize the reliability on high-fidelity numerical simulations in Uncertainty Quantification, a multi-fidelity strategy has been adopted. The effectiveness of the multi-fidelity deep neural network model has been validated through the approximation of benchmark functions across 1-, 32-, and 100-dimensional, encompassing both linear and nonlinear correlations. The surrogate modelling results showed that multi-fidelity deep neural network model has shown excellent approximation capabilities for the test functions and multi-fidelity deep neural network method has outperformed Co-kriging in effectiveness. In addition to that, multi-fidelity deep neural network model is utilized for the simulation of aleatory uncertainty propagation in 1-, 32-, and 100 dimensional function test, considering both uniform and Gaussian distributions for input uncertainties. The results have shown that multi-fidelity deep neural network model has efficiently predicted the probability density distributions of quantities of interest as well as the statistical moments with precision and accuracy. The Co-Kriging model has exhibited limitations when addressing 32-Dimension problems due to the limitation of memory capacity for storage and manipulation.

Model merging aims to combine multiple task-specific expert models into a single model without joint retraining, offering a practical alternative to multi-task learning when data access or computational budget is limited. Existing methods, however, face two key limitations: (1) they overlook the valuable inductive bias of strong anchor models and estimate the merged weights from scratch, and (2) they rely on a shared hyperparameter setting across different modules of the network, lacking a global optimization strategy. This paper introduces Bayesian Model Merging (BMM), a plug-and-play bi-level optimization framework, where the inner level formulates the model merging as an activation-based Bayesian regression under a strong prior induced by an anchor model, yielding an efficient closed-form solution; and the outer level leverages a Bayesian optimization procedure to search module-specific hyperparameters globally based on a small validation set. Furthermore, we reveal a key alignment between activation statistics and task vectors, enabling us to derive a data-free variant of BMM that estimates the Gram matrix for regression without any auxiliary data. Across extensive benchmarks, including up to 20-task merging in vision and 5-task merging in language, BMM consistently outperforms all plug-and-play anchor baselines (e.g., TA, WUDI-Merging, and TSV). In particular, on the ViT-L/14 benchmark for 8-task merging, a single merged model reaches 95.1, closely matching the average performance of eight task-specific experts (95.8).

Transfer learning enables solving a specific task having limited data by using the pre-trained deep networks trained on large-scale datasets. Typically, while transferring the learned knowledge from source task to the target task, the last few layers are fine-tuned (re-trained) over the target dataset. However, these layers are originally designed for the source task that might not be suitable for the target task. In this paper, we introduce a mechanism for automatically tuning the Convolutional Neural Networks (CNN) for improved transfer learning. The pre-trained CNN layers are tuned with the knowledge from target data using Bayesian Optimization. First, we train the final layer of the base CNN model by replacing the number of neurons in the softmax layer with the number of classes involved in the target task. Next, the pre-trained CNN is tuned automatically by observing the classification performance on the validation data (greedy criteria). To evaluate the performance of the proposed method, experiments are conducted on three benchmark datasets, e.g., CalTech-101, CalTech-256, and Stanford Dogs. The classification results obtained through the proposed AutoTune method outperforms the standard baseline transfer learning methods over the three datasets by achieving 95.92%, 86.54%, and 84.67% accuracy over CalTech-101, CalTech-256, and Stanford Dogs, respectively. The experimental results obtained in this study depict that tuning of the pre-trained CNN layers with the knowledge from the target dataset confesses better transfer learning ability. The source codes are available at https://github.com/JekyllAndHyde8999/AutoTune_CNN_TransferLearning.

Generalist robot policies trained on large-scale, visually homogeneous datasets can be susceptible to shortcut learning, which impairs their out-of-distribution (OOD) generalization. While generative data augmentation is a common approach to introduce diversity, it presents a subtle challenge: data composition. Naively mixing real and synthetic data can corrupt the learning signal, as this process often prioritizes visual diversity at the expense of information fidelity. This paper suggests that robust generalization depends on principled, fidelity-aware data composition. We introduce Coherent Information Fidelity Tuning (CIFT), a framework that treats data composition as an optimization problem. CIFT uses a practical proxy for Information Fidelity based on the feature-space geometry of a dataset. This enables the identification of a phase transition, termed the Decoherence Point, where training stability degrades. The framework includes a generative engine, Multi-View Video Augmentation (MVAug), to synthesize a causally disentangled data spectrum for this tuning process. Applying CIFT to policy architectures such as pi_0 and Diffusion Policy improves OOD success rates by over 54\%. These results indicate that fidelity-aware composition, beyond data synthesis alone, is an important component for developing robust, general-purpose robots.

Expensive multi-objective optimization problems (EMOPs) are common in real-world scenarios where evaluating objective functions is costly and involves extensive computations or physical experiments. Current Pareto set learning methods for such problems often rely on surrogate models like Gaussian processes to approximate the objective functions. These surrogate models can become fragmented, resulting in numerous small uncertain regions between explored solutions. When using acquisition functions such as the Lower Confidence Bound (LCB), these uncertain regions can turn into pseudo-local optima, complicating the search for globally optimal solutions. To address these challenges, we propose a novel approach called SVH-PSL, which integrates Stein Variational Gradient Descent (SVGD) with Hypernetworks for efficient Pareto set learning. Our method addresses the issues of fragmented surrogate models and pseudo-local optima by collectively moving particles in a manner that smooths out the solution space. The particles interact with each other through a kernel function, which helps maintain diversity and encourages the exploration of underexplored regions. This kernel-based interaction prevents particles from clustering around pseudo-local optima and promotes convergence towards globally optimal solutions. Our approach aims to establish robust relationships between trade-off reference vectors and their corresponding true Pareto solutions, overcoming the limitations of existing methods. Through extensive experiments across both synthetic and real-world MOO benchmarks, we demonstrate that SVH-PSL significantly improves the quality of the learned Pareto set, offering a promising solution for expensive multi-objective optimization problems.

We develop a novel method for carrying out model selection for Bayesian autoencoders (BAEs) by means of prior hyper-parameter optimization. Inspired by the common practice of type-II maximum likelihood optimization and its equivalence to Kullback-Leibler divergence minimization, we propose to optimize the distributional sliced-Wasserstein distance (DSWD) between the output of the autoencoder and the empirical data distribution. The advantages of this formulation are that we can estimate the DSWD based on samples and handle high-dimensional problems. We carry out posterior estimation of the BAE parameters via stochastic gradient Hamiltonian Monte Carlo and turn our BAE into a generative model by fitting a flexible Dirichlet mixture model in the latent space. Consequently, we obtain a powerful alternative to variational autoencoders, which are the preferred choice in modern applications of autoencoders for representation learning with uncertainty. We evaluate our approach qualitatively and quantitatively using a vast experimental campaign on a number of unsupervised learning tasks and show that, in small-data regimes where priors matter, our approach provides state-of-the-art results, outperforming multiple competitive baselines.

While existing work on neural architecture search (NAS) tunes hyperparameters in a separate post-processing step, we demonstrate that architectural choices and other hyperparameter settings interact in a way that can render this separation suboptimal. Likewise, we demonstrate that the common practice of using very few epochs during the main NAS and much larger numbers of epochs during a post-processing step is inefficient due to little correlation in the relative rankings for these two training regimes. To combat both of these problems, we propose to use a recent combination of Bayesian optimization and Hyperband for efficient joint neural architecture and hyperparameter search.

Bayesian Optimisation (BO) refers to a class of methods for global optimisation of a function f which is only accessible via point evaluations. It is typically used in settings where f is expensive to evaluate. A common use case for BO in machine learning is model selection, where it is not possible to analytically model the generalisation performance of a statistical model, and we resort to noisy and expensive training and validation procedures to choose the best model. Conventional BO methods have focused on Euclidean and categorical domains, which, in the context of model selection, only permits tuning scalar hyper-parameters of machine learning algorithms. However, with the surge of interest in deep learning, there is an increasing demand to tune neural network architectures. In this work, we develop NASBOT, a Gaussian process based BO framework for neural architecture search. To accomplish this, we develop a distance metric in the space of neural network architectures which can be computed efficiently via an optimal transport program. This distance might be of independent interest to the deep learning community as it may find applications outside of BO. We demonstrate that NASBOT outperforms other alternatives for architecture search in several cross validation based model selection tasks on multi-layer perceptrons and convolutional neural networks.

We propose a novel hierarchical Bayesian model for learning with a large (possibly infinite) number of tasks/episodes, which suits well the few-shot meta learning problem. We consider episode-wise random variables to model episode-specific target generative processes, where these local random variables are governed by a higher-level global random variate. The global variable helps memorize the important information from historic episodes while controlling how much the model needs to be adapted to new episodes in a principled Bayesian manner. Within our model framework, the prediction on a novel episode/task can be seen as a Bayesian inference problem. However, a main obstacle in learning with a large/infinite number of local random variables in online nature, is that one is not allowed to store the posterior distribution of the current local random variable for frequent future updates, typical in conventional variational inference. We need to be able to treat each local variable as a one-time iterate in the optimization. We propose a Normal-Inverse-Wishart model, for which we show that this one-time iterate optimization becomes feasible due to the approximate closed-form solutions for the local posterior distributions. The resulting algorithm is more attractive than the MAML in that it is not required to maintain computational graphs for the whole gradient optimization steps per episode. Our approach is also different from existing Bayesian meta learning methods in that unlike dealing with a single random variable for the whole episodes, our approach has a hierarchical structure that allows one-time episodic optimization, desirable for principled Bayesian learning with many/infinite tasks. The code is available at https://github.com/minyoungkim21/niwmeta.

We consider the problem of global optimization with noisy zeroth order oracles - a well-motivated problem useful for various applications ranging from hyper-parameter tuning for deep learning to new material design. Existing work relies on Gaussian processes or other non-parametric family, which suffers from the curse of dimensionality. In this paper, we propose a new algorithm GO-UCB that leverages a parametric family of functions (e.g., neural networks) instead. Under a realizable assumption and a few other mild geometric conditions, we show that GO-UCB achieves a cumulative regret of O(T) where T is the time horizon. At the core of GO-UCB is a carefully designed uncertainty set over parameters based on gradients that allows optimistic exploration. Synthetic and real-world experiments illustrate GO-UCB works better than Bayesian optimization approaches in high dimensional cases, even if the model is misspecified.

Developing efficient multi-objective optimization methods to compute the Pareto set of optimal compromises between conflicting objectives remains a key challenge, especially for large-scale and expensive problems. To bridge this gap, we introduce SPREAD, a generative framework based on Denoising Diffusion Probabilistic Models (DDPMs). SPREAD first learns a conditional diffusion process over points sampled from the decision space and then, at each reverse diffusion step, refines candidates via a sampling scheme that uses an adaptive multiple gradient descent-inspired update for fast convergence alongside a Gaussian RBF-based repulsion term for diversity. Empirical results on multi-objective optimization benchmarks, including offline and Bayesian surrogate-based settings, show that SPREAD matches or exceeds leading baselines in efficiency, scalability, and Pareto front coverage.

Bayesian filtering approximates the true underlying behavior of a time-varying system by inverting an explicit generative model to convert noisy measurements into state estimates. This process typically requires either storage, inversion, and multiplication of large matrices or Monte Carlo estimation, neither of which are practical in high-dimensional state spaces such as the weight spaces of artificial neural networks. Here, we frame the standard Bayesian filtering problem as optimization over a time-varying objective. Instead of maintaining matrices for the filtering equations or simulating particles, we specify an optimizer that defines the Bayesian filter implicitly. In the linear-Gaussian setting, we show that every Kalman filter has an equivalent formulation using K steps of gradient descent. In the nonlinear setting, our experiments demonstrate that our framework results in filters that are effective, robust, and scalable to high-dimensional systems, comparing well against the standard toolbox of Bayesian filtering solutions. We suggest that it is easier to fine-tune an optimizer than it is to specify the correct filtering equations, making our framework an attractive option for high-dimensional filtering problems.

In Causal Bayesian Optimization (CBO), an agent intervenes on an unknown structural causal model to maximize a downstream reward variable. In this paper, we consider the generalization where other agents or external events also intervene on the system, which is key for enabling adaptiveness to non-stationarities such as weather changes, market forces, or adversaries. We formalize this generalization of CBO as Adversarial Causal Bayesian Optimization (ACBO) and introduce the first algorithm for ACBO with bounded regret: Causal Bayesian Optimization with Multiplicative Weights (CBO-MW). Our approach combines a classical online learning strategy with causal modeling of the rewards. To achieve this, it computes optimistic counterfactual reward estimates by propagating uncertainty through the causal graph. We derive regret bounds for CBO-MW that naturally depend on graph-related quantities. We further propose a scalable implementation for the case of combinatorial interventions and submodular rewards. Empirically, CBO-MW outperforms non-causal and non-adversarial Bayesian optimization methods on synthetic environments and environments based on real-word data. Our experiments include a realistic demonstration of how CBO-MW can be used to learn users' demand patterns in a shared mobility system and reposition vehicles in strategic areas.

We propose a new uncertainty estimator for gradient-free optimisation of black-box simulators using deep generative surrogate models. Optimisation of these simulators is especially challenging for stochastic simulators and higher dimensions. To address these issues, we utilise a deep generative surrogate approach to model the black box response for the entire parameter space. We then leverage this knowledge to estimate the proposed uncertainty based on the Wasserstein distance - the Wasserstein uncertainty. This approach is employed in a posterior agnostic gradient-free optimisation algorithm that minimises regret over the entire parameter space. A series of tests were conducted to demonstrate that our method is more robust to the shape of both the black box function and the stochastic response of the black box than state-of-the-art methods, such as efficient global optimisation with a deep Gaussian process surrogate.

Score Distillation Sampling (SDS) leverages pretrained 2D diffusion models to advance text-to-3D generation but neglects multi-view correlations, being prone to geometric inconsistencies and multi-face artifacts in the generated 3D content. In this work, we propose Coupled Score Distillation (CSD), a framework that couples multi-view joint distribution priors to ensure geometrically consistent 3D generation while enabling the stable and direct optimization of 3D Gaussian Splatting. Specifically, by reformulating the optimization as a multi-view joint optimization problem, we derive an effective optimization rule that effectively couples multi-view priors to guide optimization across different viewpoints while preserving the diversity of generated 3D assets. Additionally, we propose a framework that directly optimizes 3D Gaussian Splatting (3D-GS) with random initialization to generate geometrically consistent 3D content. We further employ a deformable tetrahedral grid, initialized from 3D-GS and refined through CSD, to produce high-quality, refined meshes. Quantitative and qualitative experimental results demonstrate the efficiency and competitive quality of our approach.

Batch Bayesian optimisation (BO) is a successful technique for the optimisation of expensive black-box functions. Asynchronous BO can reduce wallclock time by starting a new evaluation as soon as another finishes, thus maximising resource utilisation. To maximise resource allocation, we develop a novel asynchronous BO method, AEGiS (Asynchronous epsilon-Greedy Global Search) that combines greedy search, exploiting the surrogate's mean prediction, with Thompson sampling and random selection from the approximate Pareto set describing the trade-off between exploitation (surrogate mean prediction) and exploration (surrogate posterior variance). We demonstrate empirically the efficacy of AEGiS on synthetic benchmark problems, meta-surrogate hyperparameter tuning problems and real-world problems, showing that AEGiS generally outperforms existing methods for asynchronous BO. When a single worker is available performance is no worse than BO using expected improvement.

We consider function optimization as a sequential decision making problem under budget constraint. This constraint limits the number of objective function evaluations allowed during the optimization. We consider an algorithm inspired by a continuous version of a multi-armed bandit problem which attacks this optimization problem by solving the tradeoff between exploration (initial quasi-uniform search of the domain) and exploitation (local optimization around the potentially global maxima). We introduce the so-called Simultaneous Optimistic Optimization (SOO), a deterministic algorithm that works by domain partitioning. The benefit of such approach are the guarantees on the returned solution and the numerical efficiency of the algorithm. We present this machine learning approach to optimization, and provide the empirical assessment of SOO on the CEC'2014 competition on single objective real-parameter numerical optimization test-suite.

We study the problem of constrained efficient global optimization, where both the objective and constraints are expensive black-box functions that can be learned with Gaussian processes. We propose CONFIG (CONstrained efFIcient Global Optimization), a simple and effective algorithm to solve it. Under certain regularity assumptions, we show that our algorithm enjoys the same cumulative regret bound as that in the unconstrained case and similar cumulative constraint violation upper bounds. For commonly used Matern and Squared Exponential kernels, our bounds are sublinear and allow us to derive a convergence rate to the optimal solution of the original constrained problem. In addition, our method naturally provides a scheme to declare infeasibility when the original black-box optimization problem is infeasible. Numerical experiments on sampled instances from the Gaussian process, artificial numerical problems, and a black-box building controller tuning problem all demonstrate the competitive performance of our algorithm. Compared to the other state-of-the-art methods, our algorithm significantly improves the theoretical guarantees, while achieving competitive empirical performance.

To build effective therapeutics, biologists iteratively mutate antibody sequences to improve binding and stability. Proposed mutations can be informed by previous measurements or by learning from large antibody databases to predict only typical antibodies. Unfortunately, the space of typical antibodies is enormous to search, and experiments often fail to find suitable antibodies on a budget. We introduce Clone-informed Bayesian Optimization (CloneBO), a Bayesian optimization procedure that efficiently optimizes antibodies in the lab by teaching a generative model how our immune system optimizes antibodies. Our immune system makes antibodies by iteratively evolving specific portions of their sequences to bind their target strongly and stably, resulting in a set of related, evolving sequences known as a clonal family. We train a large language model, CloneLM, on hundreds of thousands of clonal families and use it to design sequences with mutations that are most likely to optimize an antibody within the human immune system. We propose to guide our designs to fit previous measurements with a twisted sequential Monte Carlo procedure. We show that CloneBO optimizes antibodies substantially more efficiently than previous methods in realistic in silico experiments and designs stronger and more stable binders in in vitro wet lab experiments.

Robust optimization safeguards decisions against uncertainty by optimizing against worst-case scenarios, yet their effectiveness hinges on a prespecified robustness level that is often chosen ad hoc, leading to either insufficient protection or overly conservative and costly solutions. Recent approaches using conformal prediction construct data-driven uncertainty sets with finite-sample coverage guarantees, but they still fix coverage targets a priori and offer little guidance for selecting robustness levels. We propose a new framework that provides distribution-free, finite-sample guarantees on both miscoverage and regret for any family of robust predict-then-optimize policies. Our method constructs valid estimators that trace out the miscoverage-regret Pareto frontier, enabling decision-makers to reliably evaluate and calibrate robustness levels according to their cost-risk preferences. The framework is simple to implement, broadly applicable across classical optimization formulations, and achieves sharper finite-sample performance than existing approaches. These results offer the first principled data-driven methodology for guiding robustness selection and empower practitioners to balance robustness and conservativeness in high-stakes decision-making.

Performance of machine learning algorithms depends critically on identifying a good set of hyperparameters. While recent approaches use Bayesian optimization to adaptively select configurations, we focus on speeding up random search through adaptive resource allocation and early-stopping. We formulate hyperparameter optimization as a pure-exploration non-stochastic infinite-armed bandit problem where a predefined resource like iterations, data samples, or features is allocated to randomly sampled configurations. We introduce a novel algorithm, Hyperband, for this framework and analyze its theoretical properties, providing several desirable guarantees. Furthermore, we compare Hyperband with popular Bayesian optimization methods on a suite of hyperparameter optimization problems. We observe that Hyperband can provide over an order-of-magnitude speedup over our competitor set on a variety of deep-learning and kernel-based learning problems.

We develop a principled approach to end-to-end learning in stochastic optimization. First, we show that the standard end-to-end learning algorithm admits a Bayesian interpretation and trains a posterior Bayes action map. Building on the insights of this analysis, we then propose new end-to-end learning algorithms for training decision maps that output solutions of empirical risk minimization and distributionally robust optimization problems, two dominant modeling paradigms in optimization under uncertainty. Numerical results for a synthetic newsvendor problem illustrate the key differences between alternative training schemes. We also investigate an economic dispatch problem based on real data to showcase the impact of the neural network architecture of the decision maps on their test performance.

Recent advancements in generative models, particularly large language models (LLMs) and diffusion models, have been driven by extensive pretraining on large datasets followed by post-training. However, current post-training methods such as reinforcement learning from human feedback (RLHF) and direct alignment from preference methods (DAP) primarily utilize single-sample comparisons. These approaches often fail to capture critical characteristics such as generative diversity and bias, which are more accurately assessed through multiple samples. To address these limitations, we introduce a novel approach that extends post-training to include multi-sample comparisons. To achieve this, we propose Multi-sample Direct Preference Optimization (mDPO) and Multi-sample Identity Preference Optimization (mIPO). These methods improve traditional DAP methods by focusing on group-wise characteristics. Empirically, we demonstrate that multi-sample comparison is more effective in optimizing collective characteristics~(e.g., diversity and bias) for generative models than single-sample comparison. Additionally, our findings suggest that multi-sample comparisons provide a more robust optimization framework, particularly for dataset with label noise.

Sequential learning with Gaussian processes (GPs) is challenging when access to past data is limited, for example, in continual and active learning. In such cases, errors can accumulate over time due to inaccuracies in the posterior, hyperparameters, and inducing points, making accurate learning challenging. Here, we present a method to keep all such errors in check using the recently proposed dual sparse variational GP. Our method enables accurate inference for generic likelihoods and improves learning by actively building and updating a memory of past data. We demonstrate its effectiveness in several applications involving Bayesian optimization, active learning, and continual learning.

The core challenge of high-dimensional and expensive black-box optimization (BBO) is how to obtain better performance faster with little function evaluation cost. The essence of the problem is how to design an efficient optimization strategy tailored to the target task. This paper designs a powerful optimization framework to automatically learn the optimization strategies from the target or cheap surrogate task without human intervention. However, current methods are weak for this due to poor representation of optimization strategy. To achieve this, 1) drawing on the mechanism of genetic algorithm, we propose a deep neural network framework called B2Opt, which has a stronger representation of optimization strategies based on survival of the fittest; 2) B2Opt can utilize the cheap surrogate functions of the target task to guide the design of the efficient optimization strategies. Compared to the state-of-the-art BBO baselines, B2Opt can achieve multiple orders of magnitude performance improvement with less function evaluation cost. We validate our proposal on high-dimensional synthetic functions and two real-world applications. We also find that deep B2Opt performs better than shallow ones.

We introduce a gradient-free framework for Bayesian Optimal Experimental Design (BOED) in sequential settings, aimed at complex systems where gradient information is unavailable. Our method combines Ensemble Kalman Inversion (EKI) for design optimization with the Affine-Invariant Langevin Dynamics (ALDI) sampler for efficient posterior sampling-both of which are derivative-free and ensemble-based. To address the computational challenges posed by nested expectations in BOED, we propose variational Gaussian and parametrized Laplace approximations that provide tractable upper and lower bounds on the Expected Information Gain (EIG). These approximations enable scalable utility estimation in high-dimensional spaces and PDE-constrained inverse problems. We demonstrate the performance of our framework through numerical experiments ranging from linear Gaussian models to PDE-based inference tasks, highlighting the method's robustness, accuracy, and efficiency in information-driven experimental design.

Machine-learning-based parameterizations (i.e. representation of sub-grid processes) of global climate models or turbulent simulations have recently been proposed as a powerful alternative to physical, but empirical, representations, offering a lower computational cost and higher accuracy. Yet, those approaches still suffer from a lack of generalization and extrapolation beyond the training data, which is however critical to projecting climate change or unobserved regimes of turbulence. Here we show that a multi-fidelity approach, which integrates datasets of different accuracy and abundance, can provide the best of both worlds: the capacity to extrapolate leveraging the physically-based parameterization and a higher accuracy using the machine-learning-based parameterizations. In an application to climate modeling, the multi-fidelity framework yields more accurate climate projections without requiring major increase in computational resources. Our multi-fidelity randomized prior networks (MF-RPNs) combine physical parameterization data as low-fidelity and storm-resolving historical run's data as high-fidelity. To extrapolate beyond the training data, the MF-RPNs are tested on high-fidelity warming scenarios, +4K, data. We show the MF-RPN's capacity to return much more skillful predictions compared to either low- or high-fidelity (historical data) simulations trained only on one regime while providing trustworthy uncertainty quantification across a wide range of scenarios. Our approach paves the way for the use of machine-learning based methods that can optimally leverage historical observations or high-fidelity simulations and extrapolate to unseen regimes such as climate change.

Traditional scientific discovery relies on an iterative hypothesise-experiment-refine cycle that has driven progress for centuries, but its intuitive, ad-hoc implementation often wastes resources, yields inefficient designs, and misses critical insights. This tutorial presents Bayesian Optimisation (BO), a principled probability-driven framework that formalises and automates this core scientific cycle. BO uses surrogate models (e.g., Gaussian processes) to model empirical observations as evolving hypotheses, and acquisition functions to guide experiment selection, balancing exploitation of known knowledge and exploration of uncharted domains to eliminate guesswork and manual trial-and-error. We first frame scientific discovery as an optimisation problem, then unpack BO's core components, end-to-end workflows, and real-world efficacy via case studies in catalysis, materials science, organic synthesis, and molecule discovery. We also cover critical technical extensions for scientific applications, including batched experimentation, heteroscedasticity, contextual optimisation, and human-in-the-loop integration. Tailored for a broad audience, this tutorial bridges AI advances in BO with practical natural science applications, offering tiered content to empower cross-disciplinary researchers to design more efficient experiments and accelerate principled scientific discovery.

Meta-Bayesian optimisation (meta-BO) aims to improve the sample efficiency of Bayesian optimisation by leveraging data from related tasks. While previous methods successfully meta-learn either a surrogate model or an acquisition function independently, joint training of both components remains an open challenge. This paper proposes the first end-to-end differentiable meta-BO framework that generalises neural processes to learn acquisition functions via transformer architectures. We enable this end-to-end framework with reinforcement learning (RL) to tackle the lack of labelled acquisition data. Early on, we notice that training transformer-based neural processes from scratch with RL is challenging due to insufficient supervision, especially when rewards are sparse. We formalise this claim with a combinatorial analysis showing that the widely used notion of regret as a reward signal exhibits a logarithmic sparsity pattern in trajectory lengths. To tackle this problem, we augment the RL objective with an auxiliary task that guides part of the architecture to learn a valid probabilistic model as an inductive bias. We demonstrate that our method achieves state-of-the-art regret results against various baselines in experiments on standard hyperparameter optimisation tasks and also outperforms others in the real-world problems of mixed-integer programming tuning, antibody design, and logic synthesis for electronic design automation.

We study the deterministic global optimization of trained Gaussian process posterior mean functions over hyperrectangular domains. Although the posterior mean function has a compact closed-form representation, its global optimization is challenging because it remains nonlinear and nonconvex. Existing exact deterministic approaches become increasingly difficult to scale as the number of training data points grows, leading to approximation-based methods that improve tractability by optimizing a modified (inexact) objective. In this work, we propose PALM-Mean, a piecewise-analytic lower-bounding framework embedded in reduced-space spatial branch-and-bound. At each node, kernel terms that are locally important are replaced by a sign-aware piecewise-linear relaxation in an appropriate scalar distance variable, while the remaining terms are bounded analytically in closed form. We show this hybrid approach yields a valid lower bound for the posterior mean, while limiting the size of the branch-and-bound subproblems. We establish validity of the node lower bounds and varepsilon-global convergence of the resulting algorithm. Computational results on synthetic benchmarks and real-world application problems show that PALM-Mean improves scalability relative to representative general-purpose deterministic global solvers, particularly as the number of training data points increases.

Hyperparameter tuning of deep learning models can lead to order-of-magnitude performance gains for the same amount of compute. Despite this, systematic tuning is uncommon, particularly for large models, which are expensive to evaluate and tend to have many hyperparameters, necessitating difficult judgment calls about tradeoffs, budgets, and search bounds. To address these issues and propose a practical method for robustly tuning large models, we present Cost-Aware Pareto Region Bayesian Search (CARBS), a Bayesian optimization algorithm that performs local search around the performance-cost Pareto frontier. CARBS does well even in unbounded search spaces with many hyperparameters, learns scaling relationships so that it can tune models even as they are scaled up, and automates much of the "black magic" of tuning. Among our results, we effectively solve the entire ProcGen benchmark just by tuning a simple baseline (PPO, as provided in the original ProcGen paper). We also reproduce the model size vs. training tokens scaling result from the Chinchilla project (Hoffmann et al. 2022), while simultaneously discovering scaling laws for every other hyperparameter, via an easy automated process that uses significantly less compute and is applicable to any deep learning problem (not just language models).

Global optimization of expensive, derivative-free black-box functions demands extreme sample efficiency and decision interpretability. While Large Language Models (LLMs) have shown broad capabilities, even state-of-the-art models remain limited in solving continuous black-box optimization tasks and struggle to maintain exploration-exploitation balance. We introduce GPTOpt, an optimization method that equips LLMs with continuous black-box optimization capabilities by fine-tuning Llama 3.1 8B on structured Bayesian optimization (BO) data, including surrogate model information. This provides an explainable framework calibrated to produce surrogate model outputs comparable to a Gaussian process, while keeping the advantages of flexible LLM-based optimization. On a variety of black-box optimization benchmarks, our model shows favorable performance compared to traditional optimizers and transformer-based alternatives, while providing important context and insight into the model's decisions.

Amid mounting concern about the reliability and credibility of machine learning research, we present a principled framework for making robust and generalizable claims: the multiverse analysis. Our framework builds upon the multiverse analysis (Steegen et al., 2016) introduced in response to psychology's own reproducibility crisis. To efficiently explore high-dimensional and often continuous ML search spaces, we model the multiverse with a Gaussian Process surrogate and apply Bayesian experimental design. Our framework is designed to facilitate drawing robust scientific conclusions about model performance, and thus our approach focuses on exploration rather than conventional optimization. In the first of two case studies, we investigate disputed claims about the relative merit of adaptive optimizers. Second, we synthesize conflicting research on the effect of learning rate on the large batch training generalization gap. For the machine learning community, the multiverse analysis is a simple and effective technique for identifying robust claims, for increasing transparency, and a step toward improved reproducibility.

Some classical uncertainty quantification problems require the estimation of multiple expectations. Estimating all of them accurately is crucial and can have a major impact on the analysis to perform, and standard existing Monte Carlo methods can be costly to do so. We propose here a new procedure based on importance sampling and control variates for estimating more efficiently multiple expectations with the same sample. We first show that there exists a family of optimal estimators combining both importance sampling and control variates, which however cannot be used in practice because they require the knowledge of the values of the expectations to estimate. Motivated by the form of these optimal estimators and some interesting properties, we therefore propose an adaptive algorithm. The general idea is to adaptively update the parameters of the estimators for approaching the optimal ones. We suggest then a quantitative stopping criterion that exploits the trade-off between approaching these optimal parameters and having a sufficient budget left. This left budget is then used to draw a new independent sample from the final sampling distribution, allowing to get unbiased estimators of the expectations. We show how to apply our procedure to sensitivity analysis, by estimating Sobol' indices and quantifying the impact of the input distributions. Finally, realistic test cases show the practical interest of the proposed algorithm, and its significant improvement over estimating the expectations separately.

While Retrieval Augmented Generation (RAG) has emerged as a popular technique for improving Large Language Model (LLM) systems, it introduces a large number of choices, parameters and hyperparameters that must be made or tuned. This includes the LLM, embedding, and ranker models themselves, as well as hyperparameters governing individual RAG components. Yet, collectively optimizing the entire configuration in a RAG or LLM system remains under-explored - especially in multi-objective settings - due to intractably large solution spaces, noisy objective evaluations, and the high cost of evaluations. In this work, we introduce the first approach for multi-objective parameter optimization of cost, latency, safety and alignment over entire LLM and RAG systems. We find that Bayesian optimization methods significantly outperform baseline approaches, obtaining a superior Pareto front on two new RAG benchmark tasks. We conclude our work with important considerations for practitioners who are designing multi-objective RAG systems, highlighting nuances such as how optimal configurations may not generalize across tasks and objectives.

The emergence of large-scale Mixture of Experts (MoE) models has marked a significant advancement in artificial intelligence, offering enhanced model capacity and computational efficiency through conditional computation. However, the deployment and inference of these models present substantial challenges in terms of computational resources, latency, and energy efficiency. This comprehensive survey systematically analyzes the current landscape of inference optimization techniques for MoE models across the entire system stack. We first establish a taxonomical framework that categorizes optimization approaches into model-level, system-level, and hardware-level optimizations. At the model level, we examine architectural innovations including efficient expert design, attention mechanisms, various compression techniques such as pruning, quantization, and knowledge distillation, as well as algorithm improvement including dynamic routing strategies and expert merging methods. At the system level, we investigate distributed computing approaches, load balancing mechanisms, and efficient scheduling algorithms that enable scalable deployment. Furthermore, we delve into hardware-specific optimizations and co-design strategies that maximize throughput and energy efficiency. This survey not only provides a structured overview of existing solutions but also identifies key challenges and promising research directions in MoE inference optimization. Our comprehensive analysis serves as a valuable resource for researchers and practitioners working on large-scale deployment of MoE models in resource-constrained environments. To facilitate ongoing updates and the sharing of cutting-edge advances in MoE inference optimization research, we have established a repository accessible at https://github.com/MoE-Inf/awesome-moe-inference/.

We propose constrained causal Bayesian optimization (cCBO), an approach for finding interventions in a known causal graph that optimize a target variable under some constraints. cCBO first reduces the search space by exploiting the graph structure and, if available, an observational dataset; and then solves the restricted optimization problem by modelling target and constraint quantities using Gaussian processes and by sequentially selecting interventions via a constrained expected improvement acquisition function. We propose different surrogate models that enable to integrate observational and interventional data while capturing correlation among effects with increasing levels of sophistication. We evaluate cCBO on artificial and real-world causal graphs showing successful trade off between fast convergence and percentage of feasible interventions.

Direct Preference Optimization (DPO) has become a popular approach for aligning language models using pairwise preferences. However, in practical post-training pipelines, on-policy generation typically yields multiple candidate responses per prompt, which are scored by a reward model to guide learning. In this setting, we propose Multi-Preference Optimization (MPO), a generalization of DPO that optimizes over entire sets of responses by extending the Bradley-Terry model to groupwise comparisons between chosen and rejected sets. To further enhance learning, MPO employs deviation-based weighting, which emphasizes outlier responses that deviate most from the mean reward, effectively inducing a self-paced curriculum. We theoretically prove that MPO reduces alignment bias at a rate of Oleft(1{n}right) with respect to the number of responses per query. Empirically, MPO achieves state-of-the-art performance on the UltraFeedback benchmark and yields up to sim 17.5% improvement over the state-of-the-art baseline in length-controlled win rate on AlpacaEval2, establishing a new baseline for preference-based alignment

Modern optimization in experimental chemistry employs algorithmic search through black-box parameter spaces. Here we demonstrate that pre-trained knowledge in large language models (LLMs) fundamentally changes this paradigm. Using six fully enumerated categorical reaction datasets (768 - 5,684 experiments), we benchmark LLM-guided optimization (LLM-GO) against Bayesian optimization (BO) and random sampling. Frontier LLMs consistently match or exceed BO performance across five single-objective datasets, with advantages growing as parameter complexity increases and high-performing conditions become scarce (<5% of space). BO retains superiority only for explicit multi-objective trade-offs. To understand these contrasting behaviors, we introduce a topology-agnostic information theory framework quantifying sampling diversity throughout optimization campaigns. This analysis reveals that LLMs maintain systematically higher exploration entropy than BO across all datasets while achieving superior performance, with advantages most pronounced in solution-scarce parameter spaces where high-entropy exploration typically fails - suggesting that pre-trained domain knowledge enables more effective navigation of chemical parameter space rather than replacing structured exploration strategies. To enable transparent benchmarking and community validation, we release Iron Mind (https://gomes.andrew.cmu.edu/iron-mind), a no-code platform for side-by-side evaluation of human, algorithmic, and LLM optimization campaigns with public leaderboards and complete trajectories. Our findings establish that LLM-GO excels precisely where traditional methods struggle: complex categorical spaces requiring domain understanding rather than mathematical optimization.

Like generic multi-task learning, continual learning has the nature of multi-objective optimization, and therefore faces a trade-off between the performance of different tasks. That is, to optimize for the current task distribution, it may need to compromise performance on some previous tasks. This means that there exist multiple models that are Pareto-optimal at different times, each addressing a distinct task performance trade-off. Researchers have discussed how to train particular models to address specific trade-off preferences. However, existing algorithms require training overheads proportional to the number of preferences -- a large burden when there are multiple, possibly infinitely many, preferences. As a response, we propose Imprecise Bayesian Continual Learning (IBCL). Upon a new task, IBCL (1) updates a knowledge base in the form of a convex hull of model parameter distributions and (2) obtains particular models to address task trade-off preferences with zero-shot. That is, IBCL does not require any additional training overhead to generate preference-addressing models from its knowledge base. We show that models obtained by IBCL have guarantees in identifying the Pareto optimal parameters. Moreover, experiments on standard image classification and NLP tasks support this guarantee. Statistically, IBCL improves average per-task accuracy by at most 23% and peak per-task accuracy by at most 15% with respect to the baseline methods, with steadily near-zero or positive backward transfer. Most importantly, IBCL significantly reduces the training overhead from training 1 model per preference to at most 3 models for all preferences.

Many machine learning applications require operating on a spatially distributed dataset. Despite technological advances, privacy considerations and communication constraints may prevent gathering the entire dataset in a central unit. In this paper, we propose a distributed sampling scheme based on the alternating direction method of multipliers, which is commonly used in the optimization literature due to its fast convergence. In contrast to distributed optimization, distributed sampling allows for uncertainty quantification in Bayesian inference tasks. We provide both theoretical guarantees of our algorithm's convergence and experimental evidence of its superiority to the state-of-the-art. For our theoretical results, we use convex optimization tools to establish a fundamental inequality on the generated local sample iterates. This inequality enables us to show convergence of the distribution associated with these iterates to the underlying target distribution in Wasserstein distance. In simulation, we deploy our algorithm on linear and logistic regression tasks and illustrate its fast convergence compared to existing gradient-based methods.

Combinatorial optimization problems are ubiquitous in science and engineering. Still, learning-based approaches to accelerate combinatorial optimization often require solving a large number of difficult instances to collect training data, incurring significant computational cost. Existing learning-based methods require training dedicated models for each problem distribution, for each downstream task, severely limiting their scalability and generalization. We introduce Forge: Foundational Optimization Representations from Graph Embeddings, a framework that pre-trains a vector-quantized graph autoencoder on a large, diverse collection of mixed-integer programming (MIP) instances in an unsupervised manner, without relying on optimization solvers or optimal solutions. Vector quantization produces discrete code assignments that serve as a vocabulary for representing optimization instances. We evaluate Forge in both unsupervised and supervised settings. In the unsupervised setting, Forge embeddings effectively cluster unseen instances across problem domains and sizes. In the supervised setting, we fine-tune Forge embeddings and show that a single pre-trained model helps predicting both the integrality gap for cut-generation and variable hints for search guidance across multiple problem and size distributions. In both tasks, we improve the performance of a commercial optimization solver and outperform state-of-the-art learning-based methods. Finally, we open-source our training code, pre-trained Forge weights, and embeddings for multiple MIP distributions to foster further research in representation learning for optimization problems.

Black box optimisation of an unknown function from expensive and noisy evaluations is a ubiquitous problem in machine learning, academic research and industrial production. An abstraction of the problem can be formulated as a kernel based bandit problem (also known as Bayesian optimisation), where a learner aims at optimising a kernelized function through sequential noisy observations. The existing work predominantly assumes feedback is immediately available; an assumption which fails in many real world situations, including recommendation systems, clinical trials and hyperparameter tuning. We consider a kernel bandit problem under stochastically delayed feedback, and propose an algorithm with mathcal{O}(Gamma_k(T)T+E[tau]) regret, where T is the number of time steps, Gamma_k(T) is the maximum information gain of the kernel with T observations, and tau is the delay random variable. This represents a significant improvement over the state of the art regret bound of mathcal{O}(Gamma_k(T)T+E[tau]Gamma_k(T)) reported in Verma et al. (2022). In particular, for very non-smooth kernels, the information gain grows almost linearly in time, trivializing the existing results. We also validate our theoretical results with simulations.

Recent advancements in multi-view 3D reconstruction and novel-view synthesis, particularly through Neural Radiance Fields (NeRF) and 3D Gaussian Splatting (3DGS), have greatly enhanced the fidelity and efficiency of 3D content creation. However, inpainting 3D scenes remains a challenging task due to the inherent irregularity of 3D structures and the critical need for maintaining multi-view consistency. In this work, we propose a novel 3D Gaussian inpainting framework that reconstructs complete 3D scenes by leveraging sparse inpainted views. Our framework incorporates an automatic Mask Refinement Process and region-wise Uncertainty-guided Optimization. Specifically, we refine the inpainting mask using a series of operations, including Gaussian scene filtering and back-projection, enabling more accurate localization of occluded regions and realistic boundary restoration. Furthermore, our Uncertainty-guided Fine-grained Optimization strategy, which estimates the importance of each region across multi-view images during training, alleviates multi-view inconsistencies and enhances the fidelity of fine details in the inpainted results. Comprehensive experiments conducted on diverse datasets demonstrate that our approach outperforms existing state-of-the-art methods in both visual quality and view consistency.

We consider the problem of generating a large collection of initial guesses for local minima of multimodal non-convex continuous optimization problems. The goal is for these initial guesses to be high-quality (i.e., a numerical solver converges quickly) and diverse (i.e., represent many different local minima). Identifying multiple locally optimal solutions enables flexible downstream decision-making, but typically requires expensive global search. Existing data-driven methods predict initial guesses using only the final converged optima from offline solver runs, which discards information about the local neighborhoods of solutions and limits the available training data. We propose GLENS (Global Search via Learning from Solver Iterates), a data-efficient global search method that leverages intermediate solver iterates as free data augmentation. GLENS consists of two components: a neighborhood structure model that uses diffusion models to learn the local geometry around optima conditioned on problem parameters, and a solver behavior model that learns refinement directions to further guide samples towards nearby optima during diffusion sampling. Experiments on modified non-convex benchmark problems and a two-robot obstacle-avoidance navigation problem show that GLENS generates high-quality initial guesses while preserving the multimodal distribution of diverse local optima. The resulting initial guesses lead to faster solver convergence across different problem settings and solvers. We also analyze how key hyperparameter choices affect the performance.

Current neural architecture search (NAS) strategies focus only on finding a single, good, architecture. They offer little insight into why a specific network is performing well, or how we should modify the architecture if we want further improvements. We propose a Bayesian optimisation (BO) approach for NAS that combines the Weisfeiler-Lehman graph kernel with a Gaussian process surrogate. Our method optimises the architecture in a highly data-efficient manner: it is capable of capturing the topological structures of the architectures and is scalable to large graphs, thus making the high-dimensional and graph-like search spaces amenable to BO. More importantly, our method affords interpretability by discovering useful network features and their corresponding impact on the network performance. Indeed, we demonstrate empirically that our surrogate model is capable of identifying useful motifs which can guide the generation of new architectures. We finally show that our method outperforms existing NAS approaches to achieve the state of the art on both closed- and open-domain search spaces.

We propose a method that achieves near-optimal rates for smooth stochastic convex optimization and requires essentially no prior knowledge of problem parameters. This improves on prior work which requires knowing at least the initial distance to optimality d0. Our method, U-DoG, combines UniXGrad (Kavis et al., 2019) and DoG (Ivgi et al., 2023) with novel iterate stabilization techniques. It requires only loose bounds on d0 and the noise magnitude, provides high probability guarantees under sub-Gaussian noise, and is also near-optimal in the non-smooth case. Our experiments show consistent, strong performance on convex problems and mixed results on neural network training.

Eight percent of global carbon dioxide emissions can be attributed to the production of cement, the main component of concrete, which is also the dominant source of CO2 emissions in the construction of data centers. The discovery of lower-carbon concrete formulae is therefore of high significance for sustainability. However, experimenting with new concrete formulae is time consuming and labor intensive, as one usually has to wait to record the concrete's 28-day compressive strength, a quantity whose measurement can by its definition not be accelerated. This provides an opportunity for experimental design methodology like Bayesian Optimization (BO) to accelerate the search for strong and sustainable concrete formulae. Herein, we 1) propose modeling steps that make concrete strength amenable to be predicted accurately by a Gaussian process model with relatively few measurements, 2) formulate the search for sustainable concrete as a multi-objective optimization problem, and 3) leverage the proposed model to carry out multi-objective BO with real-world strength measurements of the algorithmically proposed mixes. Our experimental results show improved trade-offs between the mixtures' global warming potential (GWP) and their associated compressive strengths, compared to mixes based on current industry practices. Our methods are open-sourced at github.com/facebookresearch/SustainableConcrete.

The Combined Algorithm Selection and Hyperparameter optimization (CASH) is one of the most fundamental problems in Automatic Machine Learning (AutoML). The existing Bayesian optimization (BO) based solutions turn the CASH problem into a Hyperparameter Optimization (HPO) problem by combining the hyperparameters of all machine learning (ML) algorithms, and use BO methods to solve it. As a result, these methods suffer from the low-efficiency problem due to the huge hyperparameter space in CASH. To alleviate this issue, we propose the alternating optimization framework, where the HPO problem for each ML algorithm and the algorithm selection problem are optimized alternately. In this framework, the BO methods are used to solve the HPO problem for each ML algorithm separately, incorporating a much smaller hyperparameter space for BO methods. Furthermore, we introduce Rising Bandits, a CASH-oriented Multi-Armed Bandits (MAB) variant, to model the algorithm selection in CASH. This framework can take the advantages of both BO in solving the HPO problem with a relatively small hyperparameter space and the MABs in accelerating the algorithm selection. Moreover, we further develop an efficient online algorithm to solve the Rising Bandits with provably theoretical guarantees. The extensive experiments on 30 OpenML datasets demonstrate the superiority of the proposed approach over the competitive baselines.

We introduced a novel method to solve Bayesian inverse problems governed by PDE equations with a hybrid two-level MCMC where we took advantage of the AI surrogate model speed and the accuracy of numerical models. We show theoretically the potential to solve Bayesian inverse problems accurately with only a small number of numerical samples when the AI surrogate model error is small. Several numerical experiment results are included which demonstrates the advantage of the hybrid method.

An established way to improve the transferability of black-box evasion attacks is to craft the adversarial examples on an ensemble-based surrogate to increase diversity. We argue that transferability is fundamentally related to uncertainty. Based on a state-of-the-art Bayesian Deep Learning technique, we propose a new method to efficiently build a surrogate by sampling approximately from the posterior distribution of neural network weights, which represents the belief about the value of each parameter. Our extensive experiments on ImageNet, CIFAR-10 and MNIST show that our approach improves the success rates of four state-of-the-art attacks significantly (up to 83.2 percentage points), in both intra-architecture and inter-architecture transferability. On ImageNet, our approach can reach 94% of success rate while reducing training computations from 11.6 to 2.4 exaflops, compared to an ensemble of independently trained DNNs. Our vanilla surrogate achieves 87.5% of the time higher transferability than three test-time techniques designed for this purpose. Our work demonstrates that the way to train a surrogate has been overlooked, although it is an important element of transfer-based attacks. We are, therefore, the first to review the effectiveness of several training methods in increasing transferability. We provide new directions to better understand the transferability phenomenon and offer a simple but strong baseline for future work.

Implicit feedback data is extensively explored in recommendation as it is easy to collect and generally applicable. However, predicting users' preference on implicit feedback data is a challenging task since we can only observe positive (voted) samples and unvoted samples. It is difficult to distinguish between the negative samples and unlabeled positive samples from the unvoted ones. Existing works, such as Bayesian Personalized Ranking (BPR), sample unvoted items as negative samples uniformly, therefore suffer from a critical noisy-label issue. To address this gap, we design an adaptive sampler based on noisy-label robust learning for implicit feedback data. To formulate the issue, we first introduce Bayesian Point-wise Optimization (BPO) to learn a model, e.g., Matrix Factorization (MF), by maximum likelihood estimation. We predict users' preferences with the model and learn it by maximizing likelihood of observed data labels, i.e., a user prefers her positive samples and has no interests in her unvoted samples. However, in reality, a user may have interests in some of her unvoted samples, which are indeed positive samples mislabeled as negative ones. We then consider the risk of these noisy labels, and propose a Noisy-label Robust BPO (NBPO). NBPO also maximizes the observation likelihood while connects users' preference and observed labels by the likelihood of label flipping based on the Bayes' theorem. In NBPO, a user prefers her true positive samples and shows no interests in her true negative samples, hence the optimization quality is dramatically improved. Extensive experiments on two public real-world datasets show the significant improvement of our proposed optimization methods.

Large language models (LLMs) have shown remarkable instruction-following capabilities and achieved impressive performances in various applications. However, the performances of LLMs depend heavily on the instructions given to them, which are typically manually tuned with substantial human efforts. Recent work has used the query-efficient Bayesian optimization (BO) algorithm to automatically optimize the instructions given to black-box LLMs. However, BO usually falls short when optimizing highly sophisticated (e.g., high-dimensional) objective functions, such as the functions mapping an instruction to the performance of an LLM. This is mainly due to the limited expressive power of the Gaussian process (GP) which is used by BO as a surrogate to model the objective function. Meanwhile, it has been repeatedly shown that neural networks (NNs), especially pre-trained transformers, possess strong expressive power and can model highly complex functions. So, we adopt a neural bandit algorithm which replaces the GP in BO by an NN surrogate to optimize instructions for black-box LLMs. More importantly, the neural bandit algorithm allows us to naturally couple the NN surrogate with the hidden representation learned by a pre-trained transformer (i.e., an open-source LLM), which significantly boosts its performance. These motivate us to propose our INSTruction optimization usIng Neural bandits Coupled with Transformers (INSTINCT) algorithm. We perform instruction optimization for ChatGPT and use extensive experiments to show that INSTINCT consistently outperforms baselines in different tasks, e.g., various instruction induction tasks and the task of improving zero-shot chain-of-thought instructions. Our code is available at https://github.com/xqlin98/INSTINCT.

Navigating the capability--efficiency trade-off in Large Language Models (LLMs) requires approximating a high-quality Pareto set. Existing model merging research has focused predominantly on coarse model-level operators, which are easy to apply but offer limited control over the trade-off geometry. Layer-wise merging is more expressive, yet current methods still suffer from two bottlenecks: they treat the high-dimensional fusion space as an unstructured black box, and they rely on synchronous optimization despite highly uneven LLM evaluation latency. We propose Asynchronous Prior-guided Bayesian Model Merging (AP-BMM), which addresses these issues with a discrepancy-derived importance prior that initializes the surrogate geometry and an event-driven optimization loop built on pending-aware hypervolume improvement. Under a common evaluation budget, AP-BMM yields stronger Pareto-set approximations than both synchronous layer-wise baselines and representative model-level merging methods, with higher hypervolume and broader coverage of the trade-off frontier. Against the synchronous Bayesian baseline, it also achieves substantially shorter wall-clock time. Code: https://github.com/MiLab-HITSZ/AP-BMM.

The performance of acquisition functions for Bayesian optimisation to locate the global optimum of continuous functions is investigated in terms of the Pareto front between exploration and exploitation. We show that Expected Improvement (EI) and the Upper Confidence Bound (UCB) always select solutions to be expensively evaluated on the Pareto front, but Probability of Improvement is not guaranteed to do so and Weighted Expected Improvement does so only for a restricted range of weights. We introduce two novel epsilon-greedy acquisition functions. Extensive empirical evaluation of these together with random search, purely exploratory, and purely exploitative search on 10 benchmark problems in 1 to 10 dimensions shows that epsilon-greedy algorithms are generally at least as effective as conventional acquisition functions (e.g., EI and UCB), particularly with a limited budget. In higher dimensions epsilon-greedy approaches are shown to have improved performance over conventional approaches. These results are borne out on a real world computational fluid dynamics optimisation problem and a robotics active learning problem. Our analysis and experiments suggest that the most effective strategy, particularly in higher dimensions, is to be mostly greedy, occasionally selecting a random exploratory solution.

Uncertainty is almost ubiquitous in safety-critical autonomous systems due to dynamic environments and the integration of learning-based components. Quantifying this uncertainty--particularly for time-series predictions in multi-stage optimization--is essential for safe control and verification tasks. Conformal Prediction (CP) is a distribution-free uncertainty quantification tool with rigorous finite-sample guarantees, but its performance relies on the design of the nonconformity measure, which remains challenging for time-series data. Existing methods either overfit on small datasets, or are computationally intensive on long-time-horizon problems and/or large datasets. To overcome these issues, we propose a new parameterization of the score functions and formulate an optimization program to compute the associated parameters. The optimal parameters directly lead to norm-ball regions that constitute minimal-average-radius conformal sets. We then provide a reformulation of the underlying optimization program to enable faster computation. We provide theoretical proofs on both the validity and efficiency of predictors constructed based on the proposed approach. Numerical results on various case studies demonstrate that our method outperforms state-of-the-art methods in terms of efficiency, with much lower computational requirements.

Learned optimization has emerged as a promising alternative to hand-crafted optimizers, with the potential to discover stronger learned update rules that enable faster, hyperparameter-free training of neural networks. A critical element for practically useful learned optimizers, that can be used off-the-shelf after meta-training, is strong meta-generalization: the ability to apply the optimizers to new tasks. Recent state-of-the-art work in learned optimizers, VeLO (Metz et al., 2022), requires a large number of highly diverse meta-training tasks along with massive computational resources, 4000 TPU months, to achieve meta-generalization. This makes further improvements to such learned optimizers impractical. In this work, we identify several key elements in learned optimizer architectures and meta-training procedures that can lead to strong meta-generalization. We also propose evaluation metrics to reliably assess quantitative performance of an optimizer at scale on a set of evaluation tasks. Our proposed approach, Celo, makes a significant leap in improving the meta-generalization performance of learned optimizers and also outperforms tuned state-of-the-art optimizers on a diverse set of out-of-distribution tasks, despite being meta-trained for just 24 GPU hours.

Optimizing complex systems, ranging from LLM prompts to multi-turn agents, traditionally requires labor-intensive manual iteration. We formalize this challenge as a stochastic generative optimization problem where a generative language model acts as the optimizer, guided by numerical rewards and text feedback to discover the best system. We introduce Prioritized Optimization with Local Contextual Aggregation (POLCA), a scalable framework designed to handle stochasticity in optimization -- such as noisy feedback, sampling minibatches, and stochastic system behaviors -- while effectively managing the unconstrained expansion of solution space. POLCA maintains a priority queue to manage the exploration-exploitation tradeoff, systematically tracking candidate solutions and their evaluation histories. To enhance efficiency, we integrate an varepsilon-Net mechanism to maintain parameter diversity and an LLM Summarizer to perform meta-learning across historical trials. We theoretically prove that POLCA converges to near-optimal candidate solutions under stochasticity. We evaluate our framework on diverse benchmarks, including τ-bench, HotpotQA (agent optimization), VeriBench (code translation) and KernelBench (CUDA kernel generation). Experimental results demonstrate that POLCA achieves robust, sample and time-efficient performance, consistently outperforming state-of-the-art algorithms in both deterministic and stochastic problems. The codebase for this work is publicly available at https://github.com/rlx-lab/POLCA.

Large pretrained language models are widely used in downstream NLP tasks via task-specific fine-tuning, but such procedures can be costly. Recently, Parameter-Efficient Fine-Tuning (PEFT) methods have achieved strong task performance while updating a much smaller number of parameters compared to full model fine-tuning (FFT). However, it is non-trivial to make informed design choices on the PEFT configurations, such as their architecture, the number of tunable parameters, and even the layers in which the PEFT modules are inserted. Consequently, it is highly likely that the current, manually designed configurations are suboptimal in terms of their performance-efficiency trade-off. Inspired by advances in neural architecture search, we propose AutoPEFT for automatic PEFT configuration selection: we first design an expressive configuration search space with multiple representative PEFT modules as building blocks. Using multi-objective Bayesian optimisation in a low-cost setup, we then discover a Pareto-optimal set of configurations with strong performance-cost trade-offs across different numbers of parameters that are also highly transferable across different tasks. Empirically, on GLUE and SuperGLUE tasks, we show that AutoPEFT-discovered configurations significantly outperform existing PEFT methods and are on par or better than FFT, without incurring substantial training efficiency costs.

Bayesian deep learning counts on the quality of posterior distribution estimation. However, the posterior of deep neural networks is highly multi-modal in nature, with local modes exhibiting varying generalization performance. Given a practical budget, targeting at the original posterior can lead to suboptimal performance, as some samples may become trapped in "bad" modes and suffer from overfitting. Leveraging the observation that "good" modes with low generalization error often reside in flat basins of the energy landscape, we propose to bias sampling on the posterior toward these flat regions. Specifically, we introduce an auxiliary guiding variable, the stationary distribution of which resembles a smoothed posterior free from sharp modes, to lead the MCMC sampler to flat basins. By integrating this guiding variable with the model parameter, we create a simple joint distribution that enables efficient sampling with minimal computational overhead. We prove the convergence of our method and further show that it converges faster than several existing flatness-aware methods in the strongly convex setting. Empirical results demonstrate that our method can successfully sample from flat basins of the posterior, and outperforms all compared baselines on multiple benchmarks including classification, calibration, and out-of-distribution detection.

The Base-New Trade-off (BNT) problem universally exists during the optimization of CLIP-based prompt tuning, where continuous fine-tuning on base (target) classes leads to a simultaneous decrease of generalization ability on new (unseen) classes. Existing approaches attempt to regulate the prompt tuning process to balance BNT by appending constraints. However, imposed on the same target prompt, these constraints fail to fully avert the mutual exclusivity between the optimization directions for base and new. As a novel solution to this challenge, we propose the plug-and-play Dual-Prompt Collaboration (DPC) framework, the first that decoupling the optimization processes of base and new tasks at the prompt level. Specifically, we clone a learnable parallel prompt based on the backbone prompt, and introduce a variable Weighting-Decoupling framework to independently control the optimization directions of dual prompts specific to base or new tasks, thus avoiding the conflict in generalization. Meanwhile, we propose a Dynamic Hard Negative Optimizer, utilizing dual prompts to construct a more challenging optimization task on base classes for enhancement. For interpretability, we prove the feature channel invariance of the prompt vector during the optimization process, providing theoretical support for the Weighting-Decoupling of DPC. Extensive experiments on multiple backbones demonstrate that DPC can significantly improve base performance without introducing any external knowledge beyond the base classes, while maintaining generalization to new classes. Code is available at: https://github.com/JREion/DPC.

Analog mixed-signal circuit sizing involves complex trade-offs within high-dimensional design spaces. Existing automatic analog circuit sizing approaches rely solely on netlists, ignoring the circuit schematic, which hinders the cognitive link between the schematic and its performance. Furthermore, the black-box nature of machine learning methods and hallucination risks in large language models fail to provide the necessary ground-truth explainability required for industrial sign-off. To address these challenges, we propose a Vision Language Model-optimized collaborative agent design workflow (VLM-CAD), which analyzes circuits, optimizes DC operating points, performs inference-based sizing, and executes external sizing optimization. We integrate Image2Net to annotate circuit schematics and generate a structured JSON description for precise interpretation by Vision Language Models. Furthermore, we propose an Explainable Trust Region Bayesian Optimization method (ExTuRBO) that employs collaborative warm-start from agent-generated seeds and offers dual-granularity sensitivity analysis for external sizing optimization, supporting a comprehensive final design report. Experiment results on amplifier sizing tasks using 180nm, 90nm, and 45nm Predictive Technology Models demonstrate that VLM-CAD effectively balances power and performance while maintaining physics-based explainability. VLM-CAD meets all specification requirements while maintaining low power consumption in optimizing an amplifier with a complementary input and a class-AB output stage, with a total runtime under 66 minutes across all experiments on two amplifiers.

Gaussian processes (GP) are one of the most successful frameworks to model uncertainty. However, GP optimization (e.g., GP-UCB) suffers from major scalability issues. Experimental time grows linearly with the number of evaluations, unless candidates are selected in batches (e.g., using GP-BUCB) and evaluated in parallel. Furthermore, computational cost is often prohibitive since algorithms such as GP-BUCB require a time at least quadratic in the number of dimensions and iterations to select each batch. In this paper, we introduce BBKB (Batch Budgeted Kernel Bandits), the first no-regret GP optimization algorithm that provably runs in near-linear time and selects candidates in batches. This is obtained with a new guarantee for the tracking of the posterior variances that allows BBKB to choose increasingly larger batches, improving over GP-BUCB. Moreover, we show that the same bound can be used to adaptively delay costly updates to the sparse GP approximation used by BBKB, achieving a near-constant per-step amortized cost. These findings are then confirmed in several experiments, where BBKB is much faster than state-of-the-art methods.

We introduce a multi-fidelity estimator of covariance matrices that employs the log-Euclidean geometry of the symmetric positive-definite manifold. The estimator fuses samples from a hierarchy of data sources of differing fidelities and costs for variance reduction while guaranteeing definiteness, in contrast with previous approaches. The new estimator makes covariance estimation tractable in applications where simulation or data collection is expensive; to that end, we develop an optimal sample allocation scheme that minimizes the mean-squared error of the estimator given a fixed budget. Guaranteed definiteness is crucial to metric learning, data assimilation, and other downstream tasks. Evaluations of our approach using data from physical applications (heat conduction, fluid dynamics) demonstrate more accurate metric learning and speedups of more than one order of magnitude compared to benchmarks.

This paper re-examines a continuous optimization framework dubbed NOTEARS for learning Bayesian networks. We first generalize existing algebraic characterizations of acyclicity to a class of matrix polynomials. Next, focusing on a one-parameter-per-edge setting, it is shown that the Karush-Kuhn-Tucker (KKT) optimality conditions for the NOTEARS formulation cannot be satisfied except in a trivial case, which explains a behavior of the associated algorithm. We then derive the KKT conditions for an equivalent reformulation, show that they are indeed necessary, and relate them to explicit constraints that certain edges be absent from the graph. If the score function is convex, these KKT conditions are also sufficient for local minimality despite the non-convexity of the constraint. Informed by the KKT conditions, a local search post-processing algorithm is proposed and shown to substantially and universally improve the structural Hamming distance of all tested algorithms, typically by a factor of 2 or more. Some combinations with local search are both more accurate and more efficient than the original NOTEARS.

Guided sampling is a vital approach for applying diffusion models in real-world tasks that embeds human-defined guidance during the sampling procedure. This paper considers a general setting where the guidance is defined by an (unnormalized) energy function. The main challenge for this setting is that the intermediate guidance during the diffusion sampling procedure, which is jointly defined by the sampling distribution and the energy function, is unknown and is hard to estimate. To address this challenge, we propose an exact formulation of the intermediate guidance as well as a novel training objective named contrastive energy prediction (CEP) to learn the exact guidance. Our method is guaranteed to converge to the exact guidance under unlimited model capacity and data samples, while previous methods can not. We demonstrate the effectiveness of our method by applying it to offline reinforcement learning (RL). Extensive experiments on D4RL benchmarks demonstrate that our method outperforms existing state-of-the-art algorithms. We also provide some examples of applying CEP for image synthesis to demonstrate the scalability of CEP on high-dimensional data.

Given a set of K probability densities, we consider the multimarginal generative modeling problem of learning a joint distribution that recovers these densities as marginals. The structure of this joint distribution should identify multi-way correspondences among the prescribed marginals. We formalize an approach to this task within a generalization of the stochastic interpolant framework, leading to efficient learning algorithms built upon dynamical transport of measure. Our generative models are defined by velocity and score fields that can be characterized as the minimizers of simple quadratic objectives, and they are defined on a simplex that generalizes the time variable in the usual dynamical transport framework. The resulting transport on the simplex is influenced by all marginals, and we show that multi-way correspondences can be extracted. The identification of such correspondences has applications to style transfer, algorithmic fairness, and data decorruption. In addition, the multimarginal perspective enables an efficient algorithm for reducing the dynamical transport cost in the ordinary two-marginal setting. We demonstrate these capacities with several numerical examples.

In this paper, we consider non-convex multi-block bilevel optimization (MBBO) problems, which involve mgg 1 lower level problems and have important applications in machine learning. Designing a stochastic gradient and controlling its variance is more intricate due to the hierarchical sampling of blocks and data and the unique challenge of estimating hyper-gradient. We aim to achieve three nice properties for our algorithm: (a) matching the state-of-the-art complexity of standard BO problems with a single block; (b) achieving parallel speedup by sampling I blocks and sampling B samples for each sampled block per-iteration; (c) avoiding the computation of the inverse of a high-dimensional Hessian matrix estimator. However, it is non-trivial to achieve all of these by observing that existing works only achieve one or two of these properties. To address the involved challenges for achieving (a, b, c), we propose two stochastic algorithms by using advanced blockwise variance-reduction techniques for tracking the Hessian matrices (for low-dimensional problems) or the Hessian-vector products (for high-dimensional problems), and prove an iteration complexity of O(mepsilon^{-3I(I<m)}{II} + mepsilon^{-3}{IB}) for finding an epsilon-stationary point under appropriate conditions. We also conduct experiments to verify the effectiveness of the proposed algorithms comparing with existing MBBO algorithms.

Efficiently training a multi-task neural solver for various combinatorial optimization problems (COPs) has been less studied so far. In this paper, we propose a general and efficient training paradigm based on multi-armed bandits to deliver a unified combinarotial multi-task neural solver. To this end, we resort to the theoretical loss decomposition for multiple tasks under an encoder-decoder framework, which enables more efficient training via proper bandit task-sampling algorithms through an intra-task influence matrix. Our method achieves much higher overall performance with either limited training budgets or the same training epochs, compared to standard training schedules, which can be promising for advising efficient training of other multi-task large models. Additionally, the influence matrix can provide empirical evidence of some common practices in the area of learning to optimize, which in turn supports the validity of our approach.

The Beta kernel estimator offers a theoretically superior alternative to the Gaussian kernel for unit interval data, eliminating boundary bias without requiring reflection or transformation. However, its adoption remains limited by the lack of a reliable bandwidth selector; practitioners currently rely on iterative optimization methods that are computationally expensive and prone to instability. We derive the ``Beta Reference Rule,'' a fast, closed-form bandwidth selector based on the unweighted Asymptotic Mean Integrated Squared Error (AMISE) of a beta reference distribution. To address boundary integrability issues, we introduce a principled heuristic for U-shaped and J-shaped distributions. By employing a method-of-moments approximation, we reduce the bandwidth selection complexity from iterative optimization to O(1). Extensive Monte Carlo simulations demonstrate that our rule matches the accuracy of numerical optimization while delivering a speedup of over 35,000 times. Real-world validation on socioeconomic data shows that it avoids the ``vanishing boundary'' and ``shoulder'' artifacts common to Gaussian-based methods. We provide a comprehensive, open-source Python package to facilitate the immediate adoption of the Beta kernel as a drop-in replacement for standard density estimation tools.

In this paper, we introduce a novel theoretical framework for multi-task regression, applying random matrix theory to provide precise performance estimations, under high-dimensional, non-Gaussian data distributions. We formulate a multi-task optimization problem as a regularization technique to enable single-task models to leverage multi-task learning information. We derive a closed-form solution for multi-task optimization in the context of linear models. Our analysis provides valuable insights by linking the multi-task learning performance to various model statistics such as raw data covariances, signal-generating hyperplanes, noise levels, as well as the size and number of datasets. We finally propose a consistent estimation of training and testing errors, thereby offering a robust foundation for hyperparameter optimization in multi-task regression scenarios. Experimental validations on both synthetic and real-world datasets in regression and multivariate time series forecasting demonstrate improvements on univariate models, incorporating our method into the training loss and thus leveraging multivariate information.

Structure-Based molecule optimization (SBMO) aims to optimize molecules with both continuous coordinates and discrete types against protein targets. A promising direction is to exert gradient guidance on generative models given its remarkable success in images, but it is challenging to guide discrete data and risks inconsistencies between modalities. To this end, we leverage a continuous and differentiable space derived through Bayesian inference, presenting Molecule Joint Optimization (MolJO), the gradient-based SBMO framework that facilitates joint guidance signals across different modalities while preserving SE(3)-equivariance. We introduce a novel backward correction strategy that optimizes within a sliding window of the past histories, allowing for a seamless trade-off between explore-and-exploit during optimization. MolJO achieves state-of-the-art performance on CrossDocked2020 benchmark (Success Rate 51.3%, Vina Dock -9.05 and SA 0.78), more than 4x improvement in Success Rate compared to the gradient-based counterpart, and 2x "Me-Better" Ratio as much as 3D baselines. Furthermore, we extend MolJO to a wide range of optimization settings, including multi-objective optimization and challenging tasks in drug design such as R-group optimization and scaffold hopping, further underscoring its versatility. Code is available at https://github.com/AlgoMole/MolCRAFT.

Reconstructing an animatable 3D human from casually captured images of an articulated subject without camera or human pose information is a practical yet challenging task due to view misalignment, occlusions, and the absence of structural priors. While optimization-based methods can produce high-fidelity results from monocular or multi-view videos, they require accurate pose estimation and slow iterative optimization, limiting scalability in unconstrained scenarios. Recent feed-forward approaches enable efficient single-image reconstruction but struggle to effectively leverage multiple input images to reduce ambiguity and improve reconstruction accuracy. To address these challenges, we propose PF-LHM, a large human reconstruction model that generates high-quality 3D avatars in seconds from one or multiple casually captured pose-free images. Our approach introduces an efficient Encoder-Decoder Point-Image Transformer architecture, which fuses hierarchical geometric point features and multi-view image features through multimodal attention. The fused features are decoded to recover detailed geometry and appearance, represented using 3D Gaussian splats. Extensive experiments on both real and synthetic datasets demonstrate that our method unifies single- and multi-image 3D human reconstruction, achieving high-fidelity and animatable 3D human avatars without requiring camera and human pose annotations. Code and models will be released to the public.

Deep reinforcement learning (RL) is a powerful approach to complex decision making. However, one issue that limits its practical application is its brittleness, sometimes failing to train in the presence of small changes in the environment. Motivated by the success of zero-shot transfer-where pre-trained models perform well on related tasks-we consider the problem of selecting a good set of training tasks to maximize generalization performance across a range of tasks. Given the high cost of training, it is critical to select training tasks strategically, but not well understood how to do so. We hence introduce Model-Based Transfer Learning (MBTL), which layers on top of existing RL methods to effectively solve contextual RL problems. MBTL models the generalization performance in two parts: 1) the performance set point, modeled using Gaussian processes, and 2) performance loss (generalization gap), modeled as a linear function of contextual similarity. MBTL combines these two pieces of information within a Bayesian optimization (BO) framework to strategically select training tasks. We show theoretically that the method exhibits sublinear regret in the number of training tasks and discuss conditions to further tighten regret bounds. We experimentally validate our methods using urban traffic and standard continuous control benchmarks. The experimental results suggest that MBTL can achieve up to 50x improved sample efficiency compared with canonical independent training and multi-task training. Further experiments demonstrate the efficacy of BO and the insensitivity to the underlying RL algorithm and hyperparameters. This work lays the foundations for investigating explicit modeling of generalization, thereby enabling principled yet effective methods for contextual RL.

Incorporating a deep generative model as the prior distribution in inverse problems has established substantial success in reconstructing images from corrupted observations. Notwithstanding, the existing optimization approaches use gradient descent largely without adapting to the non-convex nature of the problem and can be sensitive to initial values, impeding further performance improvement. In this paper, we propose an efficient amortized optimization scheme for inverse problems with a deep generative prior. Specifically, the optimization task with high degrees of difficulty is decomposed into optimizing a sequence of much easier ones. We provide a theoretical guarantee of the proposed algorithm and empirically validate it on different inverse problems. As a result, our approach outperforms baseline methods qualitatively and quantitatively by a large margin.

Bayesian neural networks (BNNs) offer uncertainty quantification but come with the downside of substantially increased training and inference costs. Sparse BNNs have been investigated for efficient inference, typically by either slowly introducing sparsity throughout the training or by post-training compression of dense BNNs. The dilemma of how to cut down massive training costs remains, particularly given the requirement to learn about the uncertainty. To solve this challenge, we introduce Sparse Subspace Variational Inference (SSVI), the first fully sparse BNN framework that maintains a consistently highly sparse Bayesian model throughout the training and inference phases. Starting from a randomly initialized low-dimensional sparse subspace, our approach alternately optimizes the sparse subspace basis selection and its associated parameters. While basis selection is characterized as a non-differentiable problem, we approximate the optimal solution with a removal-and-addition strategy, guided by novel criteria based on weight distribution statistics. Our extensive experiments show that SSVI sets new benchmarks in crafting sparse BNNs, achieving, for instance, a 10-20x compression in model size with under 3\% performance drop, and up to 20x FLOPs reduction during training compared with dense VI training. Remarkably, SSVI also demonstrates enhanced robustness to hyperparameters, reducing the need for intricate tuning in VI and occasionally even surpassing VI-trained dense BNNs on both accuracy and uncertainty metrics.