Autonomous vehicle (AV) planners must undergo rigorous evaluation before widespread deployment on public roads, particularly to assess their robustness against the uncertainty of human behaviors. While recent advancements in data-driven scenario generation enable the simulation of realistic human behaviors in interactive settings, leveraging these models to construct comprehensive tests for AV planners remains an open challenge. In this work, we introduce an automated method to efficiently generate realistic and safety-critical human behaviors for AV planner evaluation in interactive scenarios. We parameterize complex human behaviors using low-dimensional goal positions, which are then fed into a promptable traffic simulator, ProSim, to guide the behaviors of simulated agents. To automate test generation, we introduce a prompt generation module that explores the goal domain and efficiently identifies safety-critical behaviors using Bayesian optimization. We apply our method to the evaluation of an optimization-based planner and demonstrate its effectiveness and efficiency in automatically generating diverse and realistic driving behaviors across scenarios with varying initial conditions.
Developing machine learning (ML) models requires a deep understanding of real-world problems, which are inherently multi-objective. In this paper, we present VirnyFlow, the first design space for responsible model development, designed to assist data scientists in building ML pipelines that are tailored to the specific context of their problem. Unlike conventional AutoML frameworks, VirnyFlow enables users to define customized optimization criteria, perform comprehensive experimentation across pipeline stages, and iteratively refine models in alignment with real-world constraints. Our system integrates evaluation protocol definition, multi-objective Bayesian optimization, cost-aware multi-armed bandits, query optimization, and distributed parallelism into a unified architecture. We show that VirnyFlow significantly outperforms state-of-the-art AutoML systems in both optimization quality and scalability across five real-world benchmarks, offering a flexible, efficient, and responsible alternative to black-box automation in ML development.
The optimization of expensive black-box functions is ubiquitous in science and engineering. A common solution to this problem is Bayesian optimization (BO), which is generally comprised of two components: (i) a surrogate model and (ii) an acquisition function, which generally require expensive re-training and optimization steps at each iteration, respectively. Although recent work enabled in-context surrogate models that do not require re-training, virtually all existing BO methods still require acquisition function maximization to select the next observation, which introduces many knobs to tune, such as Monte Carlo samplers and multi-start optimizers. In this work, we propose a completely in-context, zero-shot solution for BO that does not require surrogate fitting or acquisition function optimization. This is done by using a pre-trained deep generative model to directly sample from the posterior over the optimum point. We show that this process is equivalent to Thompson sampling and demonstrate the capabilities and cost-effectiveness of our foundation model on a suite of real-world benchmarks. We achieve an efficiency gain of more than 35x in terms of wall-clock time when compared with Gaussian process-based BO, enabling efficient parallel and distributed BO, e.g., for high-throughput optimization.
Large Language Models (LLMs) have recently emerged as effective surrogate models and candidate generators within global optimization frameworks for expensive blackbox functions. Despite promising results, LLM-based methods often struggle in high-dimensional search spaces or when lacking domain-specific priors, leading to sparse or uninformative suggestions. To overcome these limitations, we propose HOLLM, a novel global optimization algorithm that enhances LLM-driven sampling by partitioning the search space into promising subregions. Each subregion acts as a ``meta-arm'' selected via a bandit-inspired scoring mechanism that effectively balances exploration and exploitation. Within each selected subregion, an LLM then proposes high-quality candidate points, without any explicit domain knowledge. Empirical evaluation on standard optimization benchmarks shows that HOLLM consistently matches or surpasses leading Bayesian optimization and trust-region methods, while substantially outperforming global LLM-based sampling strategies.
In recent years, there has been much work on scaling Bayesian Optimization to high-dimensional problems, for example hyperparameter tuning in large machine learning models. These scalable methods have been successful, finding high objective values much more quickly than traditional global Bayesian Optimization or random search-based methods. At the same time, these large models often use sensitive data, but preservation of Differential Privacy has not scaled alongside these modern Bayesian Optimization procedures. Here we develop a method to privately optimize potentially high-dimensional parameter spaces using privatized Gradient Informative Bayesian Optimization. Our theoretical results show that under suitable conditions, our method converges exponentially fast to a locally optimal parameter configuration, up to a natural privacy error. Moreover, regardless of whether the assumptions are satisfied, we prove that our algorithm maintains privacy and empirically display superior performance to existing methods in the high-dimensional hyperparameter setting.
Bayesian optimization (BO) with preference-based feedback has recently garnered significant attention due to its emerging applications. We refer to this problem as Bayesian Optimization from Human Feedback (BOHF), which differs from conventional BO by learning the best actions from a reduced feedback model, where only the preference between two actions is revealed to the learner at each time step. The objective is to identify the best action using a limited number of preference queries, typically obtained through costly human feedback. Existing work, which adopts the Bradley-Terry-Luce (BTL) feedback model, provides regret bounds for the performance of several algorithms. In this work, within the same framework we develop tighter performance guarantees. Specifically, we derive regret bounds of $\tilde{\mathcal{O}}(\sqrt{\Gamma(T)T})$, where $\Gamma(T)$ represents the maximum information gain$\unicode{x2014}$a kernel-specific complexity term$\unicode{x2014}$and $T$ is the number of queries. Our results significantly improve upon existing bounds. Notably, for common kernels, we show that the order-optimal sample complexities of conventional BO$\unicode{x2014}$achieved with richer feedback models$\unicode{x2014}$are recovered. In other words, the same number of preferential samples as scalar-valued samples is sufficient to find a nearly optimal solution.
Directed acyclic graphs (DAGs) are a class of graphs commonly used in practice, with examples that include electronic circuits, Bayesian networks, and neural architectures. While many effective encoders exist for DAGs, it remains challenging to decode them in a principled manner, because the nodes of a DAG can have many different topological orders. In this work, we propose a grammar-based approach to constructing a principled, compact and equivalent sequential representation of a DAG. Specifically, we view a graph as derivations over an unambiguous grammar, where the DAG corresponds to a unique sequence of production rules. Equivalently, the procedure to construct such a description can be viewed as a lossless compression of the data. Such a representation has many uses, including building a generative model for graph generation, learning a latent space for property prediction, and leveraging the sequence representational continuity for Bayesian Optimization over structured data. Code is available at https://github.com/shiningsunnyday/induction.
Bayesian Optimization (BO) is a widely used approach for solving expensive black-box optimization tasks. However, selecting an appropriate probabilistic surrogate model remains an important yet challenging problem. In this work, we introduce a novel Gaussian Process (GP)-based BO method that incorporates spectral mixture kernels, derived from spectral densities formed by scale-location mixtures of Cauchy and Gaussian distributions. This method achieves a significant improvement in both efficiency and optimization performance, matching the computational speed of simpler kernels while delivering results that outperform more complex models and automatic BO methods. We provide bounds on the information gain and cumulative regret associated with obtaining the optimum. Extensive numerical experiments demonstrate that our method consistently outperforms existing baselines across a diverse range of synthetic and real-world problems, including both low- and high-dimensional settings.
Graph Bayesian optimization (BO) has shown potential as a powerful and data-efficient tool for neural architecture search (NAS). Most existing graph BO works focus on developing graph surrogates models, i.e., metrics of networks and/or different kernels to quantify the similarity between networks. However, the acquisition optimization, as a discrete optimization task over graph structures, is not well studied due to the complexity of formulating the graph search space and acquisition functions. This paper presents explicit optimization formulations for graph input space including properties such as reachability and shortest paths, which are used later to formulate graph kernels and the acquisition function. We theoretically prove that the proposed encoding is an equivalent representation of the graph space and provide restrictions for the NAS domain with either node or edge labels. Numerical results over several NAS benchmarks show that our method efficiently finds the optimal architecture for most cases, highlighting its efficacy.
Tasks that involve complex interactions between objects with unknown dynamics make planning before execution difficult. These tasks require agents to iteratively improve their actions after actively exploring causes and effects in the environment. For these type of tasks, we propose Causal-PIK, a method that leverages Bayesian optimization to reason about causal interactions via a Physics-Informed Kernel to help guide efficient search for the best next action. Experimental results on Virtual Tools and PHYRE physical reasoning benchmarks show that Causal-PIK outperforms state-of-the-art results, requiring fewer actions to reach the goal. We also compare Causal-PIK to human studies, including results from a new user study we conducted on the PHYRE benchmark. We find that Causal-PIK remains competitive on tasks that are very challenging, even for human problem-solvers.
Bayesian optimization (BO) offers an efficient pipeline for optimizing black-box functions with the help of a Gaussian process prior and an acquisition function (AF). Recently, in the context of single-objective BO, learning-based AFs witnessed promising empirical results given its favorable non-myopic nature. Despite this, the direct extension of these approaches to multi-objective Bayesian optimization (MOBO) suffer from the \textit{hypervolume identifiability issue}, which results from the non-Markovian nature of MOBO problems. To tackle this, inspired by the non-Markovian RL literature and the success of Transformers in language modeling, we present a generalized deep Q-learning framework and propose \textit{BOFormer}, which substantiates this framework for MOBO via sequence modeling. Through extensive evaluation, we demonstrate that BOFormer constantly outperforms the benchmark rule-based and learning-based algorithms in various synthetic MOBO and real-world multi-objective hyperparameter optimization problems. We have made the source code publicly available to encourage further research in this direction.
Retrieval-Augmented Generation (RAG) pipelines are central to applying large language models (LLMs) to proprietary or dynamic data. However, building effective RAG flows is complex, requiring careful selection among vector databases, embedding models, text splitters, retrievers, and synthesizing LLMs. The challenge deepens with the rise of agentic paradigms. Modules like verifiers, rewriters, and rerankers-each with intricate hyperparameter dependencies have to be carefully tuned. Balancing tradeoffs between latency, accuracy, and cost becomes increasingly difficult in performance-sensitive applications. We introduce syftr, a framework that performs efficient multi-objective search over a broad space of agentic and non-agentic RAG configurations. Using Bayesian Optimization, syftr discovers Pareto-optimal flows that jointly optimize task accuracy and cost. A novel early-stopping mechanism further improves efficiency by pruning clearly suboptimal candidates. Across multiple RAG benchmarks, syftr finds flows which are on average approximately 9 times cheaper while preserving most of the accuracy of the most accurate flows on the Pareto-frontier. Furthermore, syftr's ability to design and optimize allows integrating new modules, making it even easier and faster to realize high-performing generative AI pipelines.
Real-world multimodal misinformation often arises from mixed forgery sources, requiring dynamic reasoning and adaptive verification. However, existing methods mainly rely on static pipelines and limited tool usage, limiting their ability to handle such complexity and diversity. To address this challenge, we propose T2Agent, a novel misinformation detection agent that incorporates an extensible toolkit with Monte Carlo Tree Search (MCTS). The toolkit consists of modular tools such as web search, forgery detection, and consistency analysis. Each tool is described using standardized templates, enabling seamless integration and future expansion. To avoid inefficiency from using all tools simultaneously, a Bayesian optimization-based selector is proposed to identify a task-relevant subset. This subset then serves as the action space for MCTS to dynamically collect evidence and perform multi-source verification. To better align MCTS with the multi-source nature of misinformation detection, T2Agent extends traditional MCTS with multi-source verification, which decomposes the task into coordinated subtasks targeting different forgery sources. A dual reward mechanism containing a reasoning trajectory score and a confidence score is further proposed to encourage a balance between exploration across mixed forgery sources and exploitation for more reliable evidence. We conduct ablation studies to confirm the effectiveness of the tree search mechanism and tool usage. Extensive experiments further show that T2Agent consistently outperforms existing baselines on challenging mixed-source multimodal misinformation benchmarks, demonstrating its strong potential as a training-free approach for enhancing detection accuracy. The code will be released.
Recent advances in cross-prompt automated essay scoring (AES) typically train models jointly on all source prompts, often requiring additional access to unlabeled target prompt essays simultaneously. However, using all sources is suboptimal in our pilot study, and re-accessing source datasets during adaptation raises privacy concerns. We propose a source-free adaptation approach that selectively merges individually trained source models' parameters instead of datasets. In particular, we simulate joint training through linear combinations of task vectors -- the parameter updates from fine-tuning. To optimize the combination's coefficients, we propose Prior-encoded Information Maximization (PIM), an unsupervised objective which promotes the model's score discriminability regularized by priors pre-computed from the sources. We employ Bayesian optimization as an efficient optimizer of PIM. Experimental results with LLMs on in-dataset and cross-dataset adaptation show that our method (1) consistently outperforms training jointly on all sources, (2) maintains superior robustness compared to other merging methods, (3) excels under severe distribution shifts where recent leading cross-prompt methods struggle, all while retaining computational efficiency.
HiLAB (Hybrid inverse-design with Latent-space learning, Adjoint-based partial optimizations, and Bayesian optimization) is a new paradigm for inverse design of nanophotonic structures. Combining early-terminated topological optimization (TO) with a Vision Transformer-based variational autoencoder (VAE) and a Bayesian search, HiLAB addresses multi-functional device design by generating diverse freeform configurations at reduced simulation costs. Shortened adjoint-driven TO runs, coupled with randomized physical parameters, produce robust initial structures. These structures are compressed into a compact latent space by the VAE, enabling Bayesian optimization to co-optimize geometry and physical hyperparameters. Crucially, the trained VAE can be reused for alternative objectives or constraints by adjusting only the acquisition function. Compared to conventional TO pipelines prone to local optima, HiLAB systematically explores near-global optima with considerably fewer electromagnetic simulations. Even after accounting for training overhead, the total number of full simulations decreases by over an order of magnitude, accelerating the discovery of fabrication-friendly devices. Demonstrating its efficacy, HiLAB is used to design an achromatic beam deflector for red, green, and blue wavelengths, achieving balanced diffraction efficiencies of ~25% while mitigating chromatic aberrations-a performance surpassing existing demonstrations. Overall, HiLAB provides a flexible platform for robust, multi-parameter photonic designs and rapid adaptation to next-generation nanophotonic challenges.
We introduce Model Feedback Learning (MFL), a novel test-time optimization framework for optimizing inputs to pre-trained AI models or deployed hardware systems without requiring any retraining of the models or modifications to the hardware. In contrast to existing methods that rely on adjusting model parameters, MFL leverages a lightweight reverse model to iteratively search for optimal inputs, enabling efficient adaptation to new objectives under deployment constraints. This framework is particularly advantageous in real-world settings, such as semiconductor manufacturing recipe generation, where modifying deployed systems is often infeasible or cost-prohibitive. We validate MFL on semiconductor plasma etching tasks, where it achieves target recipe generation in just five iterations, significantly outperforming both Bayesian optimization and human experts. Beyond semiconductor applications, MFL also demonstrates strong performance in chemical processes (e.g., chemical vapor deposition) and electronic systems (e.g., wire bonding), highlighting its broad applicability. Additionally, MFL incorporates stability-aware optimization, enhancing robustness to process variations and surpassing conventional supervised learning and random search methods in high-dimensional control settings. By enabling few-shot adaptation, MFL provides a scalable and efficient paradigm for deploying intelligent control in real-world environments.
Protein fitness optimization involves finding a protein sequence that maximizes desired quantitative properties in a combinatorially large design space of possible sequences. Recent developments in steering protein generative models (e.g diffusion models, language models) offer a promising approach. However, by and large, past studies have optimized surrogate rewards and/or utilized large amounts of labeled data for steering, making it unclear how well existing methods perform and compare to each other in real-world optimization campaigns where fitness is measured by low-throughput wet-lab assays. In this study, we explore fitness optimization using small amounts (hundreds) of labeled sequence-fitness pairs and comprehensively evaluate strategies such as classifier guidance and posterior sampling for guiding generation from different discrete diffusion models of protein sequences. We also demonstrate how guidance can be integrated into adaptive sequence selection akin to Thompson sampling in Bayesian optimization, showing that plug-and-play guidance strategies offer advantages compared to alternatives such as reinforcement learning with protein language models.
The rise of Large Audio Language Models (LAMs) brings both potential and risks, as their audio outputs may contain harmful or unethical content. However, current research lacks a systematic, quantitative evaluation of LAM safety especially against jailbreak attacks, which are challenging due to the temporal and semantic nature of speech. To bridge this gap, we introduce AJailBench, the first benchmark specifically designed to evaluate jailbreak vulnerabilities in LAMs. We begin by constructing AJailBench-Base, a dataset of 1,495 adversarial audio prompts spanning 10 policy-violating categories, converted from textual jailbreak attacks using realistic text to speech synthesis. Using this dataset, we evaluate several state-of-the-art LAMs and reveal that none exhibit consistent robustness across attacks. To further strengthen jailbreak testing and simulate more realistic attack conditions, we propose a method to generate dynamic adversarial variants. Our Audio Perturbation Toolkit (APT) applies targeted distortions across time, frequency, and amplitude domains. To preserve the original jailbreak intent, we enforce a semantic consistency constraint and employ Bayesian optimization to efficiently search for perturbations that are both subtle and highly effective. This results in AJailBench-APT, an extended dataset of optimized adversarial audio samples. Our findings demonstrate that even small, semantically preserved perturbations can significantly reduce the safety performance of leading LAMs, underscoring the need for more robust and semantically aware defense mechanisms.
Knowing the uncertainty associated with the output of a deep neural network is of paramount importance in making trustworthy decisions, particularly in high-stakes fields like medical diagnosis and autonomous systems. Monte Carlo Dropout (MCD) is a widely used method for uncertainty quantification, as it can be easily integrated into various deep architectures. However, conventional MCD often struggles with providing well-calibrated uncertainty estimates. To address this, we introduce innovative frameworks that enhances MCD by integrating different search solutions namely Grey Wolf Optimizer (GWO), Bayesian Optimization (BO), and Particle Swarm Optimization (PSO) as well as an uncertainty-aware loss function, thereby improving the reliability of uncertainty quantification. We conduct comprehensive experiments using different backbones, namely DenseNet121, ResNet50, and VGG16, on various datasets, including Cats vs. Dogs, Myocarditis, Wisconsin, and a synthetic dataset (Circles). Our proposed algorithm outperforms the MCD baseline by 2-3% on average in terms of both conventional accuracy and uncertainty accuracy while achieving significantly better calibration. These results highlight the potential of our approach to enhance the trustworthiness of deep learning models in safety-critical applications.
Gaussian processes (GPs) play an essential role in biostatistics, scientific machine learning, and Bayesian optimization for their ability to provide probabilistic predictions and model uncertainty. However, GP inference struggles to scale to large datasets (which are common in modern applications), since it requires the solution of a linear system whose size scales quadratically with the number of samples in the dataset. We propose an approximate, distributed, accelerated sketch-and-project algorithm ($\texttt{ADASAP}$) for solving these linear systems, which improves scalability. We use the theory of determinantal point processes to show that the posterior mean induced by sketch-and-project rapidly converges to the true posterior mean. In particular, this yields the first efficient, condition number-free algorithm for estimating the posterior mean along the top spectral basis functions, showing that our approach is principled for GP inference. $\texttt{ADASAP}$ outperforms state-of-the-art solvers based on conjugate gradient and coordinate descent across several benchmark datasets and a large-scale Bayesian optimization task. Moreover, $\texttt{ADASAP}$ scales to a dataset with $> 3 \cdot 10^8$ samples, a feat which has not been accomplished in the literature.