In this paper, we use Prior-data Fitted Networks (PFNs) as a flexible surrogate for Bayesian Optimization (BO). PFNs are neural processes that are trained to approximate the posterior predictive distribution (PPD) through in-context learning on any prior distribution that can be efficiently sampled from. We describe how this flexibility can be exploited for surrogate modeling in BO. We use PFNs to mimic a naive Gaussian process (GP), an advanced GP, and a Bayesian Neural Network (BNN). In addition, we show how to incorporate further information into the prior, such as allowing hints about the position of optima (user priors), ignoring irrelevant dimensions, and performing non-myopic BO by learning the acquisition function. The flexibility underlying these extensions opens up vast possibilities for using PFNs for BO. We demonstrate the usefulness of PFNs for BO in a large-scale evaluation on artificial GP samples and three different hyperparameter optimization testbeds: HPO-B, Bayesmark, and PD1. We publish code alongside trained models at github.com/automl/PFNs4BO.
The deployment of large-scale generative models is often restricted by their potential risk of causing harm to users in unpredictable ways. We focus on the problem of black-box red teaming, where a red team generates test cases and interacts with the victim model to discover a diverse set of failures with limited query access. Existing red teaming methods construct test cases based on human supervision or language model (LM) and query all test cases in a brute-force manner without incorporating any information from past evaluations, resulting in a prohibitively large number of queries. To this end, we propose Bayesian red teaming (BRT), novel query-efficient black-box red teaming methods based on Bayesian optimization, which iteratively identify diverse positive test cases leading to model failures by utilizing the pre-defined user input pool and the past evaluations. Experimental results on various user input pools demonstrate that our method consistently finds a significantly larger number of diverse positive test cases under the limited query budget than the baseline methods. The source code is available at https://github.com/snu-mllab/Bayesian-Red-Teaming.
Existing NAS methods suffer from either an excessive amount of time for repetitive sampling and training of many task-irrelevant architectures. To tackle such limitations of existing NAS methods, we propose a paradigm shift from NAS to a novel conditional Neural Architecture Generation (NAG) framework based on diffusion models, dubbed DiffusionNAG. Specifically, we consider the neural architectures as directed graphs and propose a graph diffusion model for generating them. Moreover, with the guidance of parameterized predictors, DiffusionNAG can flexibly generate task-optimal architectures with the desired properties for diverse tasks, by sampling from a region that is more likely to satisfy the properties. This conditional NAG scheme is significantly more efficient than previous NAS schemes which sample the architectures and filter them using the property predictors. We validate the effectiveness of DiffusionNAG through extensive experiments in two predictor-based NAS scenarios: Transferable NAS and Bayesian Optimization (BO)-based NAS. DiffusionNAG achieves superior performance with speedups of up to 35 times when compared to the baselines on Transferable NAS benchmarks. Furthermore, when integrated into a BO-based algorithm, DiffusionNAG outperforms existing BO-based NAS approaches, particularly in the large MobileNetV3 search space on the ImageNet 1K dataset. Code is available at https://github.com/CownowAn/DiffusionNAG.
Contextual Bayesian Optimization (CBO) efficiently optimizes black-box functions with respect to design variables, while simultaneously integrating contextual information regarding the environment, such as experimental conditions. However, the relevance of contextual variables is not necessarily known beforehand. Moreover, contextual variables can sometimes be optimized themselves at an additional cost, a setting overlooked by current CBO algorithms. Cost-sensitive CBO would simply include optimizable contextual variables as part of the design variables based on their cost. Instead, we adaptively select a subset of contextual variables to include in the optimization, based on the trade-off between their relevance and the additional cost incurred by optimizing them compared to leaving them to be determined by the environment. We learn the relevance of contextual variables by sensitivity analysis of the posterior surrogate model while minimizing the cost of optimization by leveraging recent developments on early stopping for BO. We empirically evaluate our proposed Sensitivity-Analysis-Driven Contextual BO (SADCBO) method against alternatives on both synthetic and real-world experiments, together with extensive ablation studies, and demonstrate a consistent improvement across examples.
Automated Machine Learning (AutoML) is a promising direction for democratizing AI by automatically deploying Machine Learning systems with minimal human expertise. The core technical challenge behind AutoML is optimizing the pipelines of Machine Learning systems (e.g. the choice of preprocessing, augmentations, models, optimizers, etc.). Existing Pipeline Optimization techniques fail to explore deep interactions between pipeline stages/components. As a remedy, this paper proposes a novel neural architecture that captures the deep interaction between the components of a Machine Learning pipeline. We propose embedding pipelines into a latent representation through a novel per-component encoder mechanism. To search for optimal pipelines, such pipeline embeddings are used within deep-kernel Gaussian Process surrogates inside a Bayesian Optimization setup. Furthermore, we meta-learn the parameters of the pipeline embedding network using existing evaluations of pipelines on diverse collections of related datasets (a.k.a. meta-datasets). Through extensive experiments on three large-scale meta-datasets, we demonstrate that pipeline embeddings yield state-of-the-art results in Pipeline Optimization.
In this paper we propose an algorithm for aligning three-dimensional objects when represented as density maps, motivated by applications in cryogenic electron microscopy. The algorithm is based on minimizing the 1-Wasserstein distance between the density maps after a rigid transformation. The induced loss function enjoys a more benign landscape than its Euclidean counterpart and Bayesian optimization is employed for computation. Numerical experiments show improved accuracy and efficiency over existing algorithms on the alignment of real protein molecules. In the context of aligning heterogeneous pairs, we illustrate a potential need for new distance functions.
The goal of multi-objective optimisation is to identify a collection of points which describe the best possible trade-offs between the multiple objectives. In order to solve this vector-valued optimisation problem, practitioners often appeal to the use of scalarisation functions in order to transform the multi-objective problem into a collection of single-objective problems. This set of scalarised problems can then be solved using traditional single-objective optimisation techniques. In this work, we formalise this convention into a general mathematical framework. We show how this strategy effectively recasts the original multi-objective optimisation problem into a single-objective optimisation problem defined over sets. An appropriate class of objective functions for this new problem are the R2 utilities, which are utility functions that are defined as a weighted integral over the scalarised optimisation problems. As part of our work, we show that these utilities are monotone and submodular set functions which can be optimised effectively using greedy optimisation algorithms. We then analyse the performance of these greedy algorithms both theoretically and empirically. Our analysis largely focusses on Bayesian optimisation, which is a popular probabilistic framework for black-box optimisation.
NUBO, short for Newcastle University Bayesian Optimization, is a Bayesian optimization framework for optimizing expensive-to-evaluate black-box functions, such as physical experiments and computer simulators. Bayesian optimization is a cost-efficient optimization strategy that uses surrogate modeling via Gaussian processes to represent an objective function and acquisition functions to guide the selection of candidate points to approximate the global optimum of the objective function. NUBO focuses on transparency and user experience to make Bayesian optimization accessible to researchers from all disciplines. Clean and understandable code, precise references, and thorough documentation ensure transparency, while a modular and flexible design, easy-to-write syntax, and careful selection of Bayesian optimization algorithms ensure a good user experience. NUBO allows users to tailor Bayesian optimization to their problem by writing a custom optimization loop using the provided building blocks. It supports sequential single-point, parallel multi-point, and asynchronous optimization of bounded, constrained, and mixed (discrete and continuous) parameter input spaces. Only algorithms and methods extensively tested and validated to perform well are included in NUBO. This ensures that the package remains compact and does not overwhelm the user with an unnecessarily large number of options. The package is written in Python but does not require expert knowledge of Python to optimize simulators and experiments. NUBO is distributed as open-source software under the BSD 3-Clause license.
This paper investigates the problem of efficient constrained global optimization of hybrid models that are a composition of a known white-box function and an expensive multi-output black-box function subject to noisy observations, which often arises in real-world science and engineering applications. We propose a novel method, Constrained Upper Quantile Bound (CUQB), to solve such problems that directly exploits the composite structure of the objective and constraint functions that we show leads substantially improved sampling efficiency. CUQB is a conceptually simple, deterministic approach that avoid constraint approximations used by previous methods. Although the CUQB acquisition function is not available in closed form, we propose a novel differentiable sample average approximation that enables it to be efficiently maximized. We further derive bounds on the cumulative regret and constraint violation under a non-parametric Bayesian representation of the black-box function. Since these bounds depend sublinearly on the number of iterations under some regularity assumptions, we establis bounds on the convergence rate to the optimal solution of the original constrained problem. In contrast to most existing methods, CUQB further incorporates a simple infeasibility detection scheme, which we prove triggers in a finite number of iterations when the original problem is infeasible (with high probability given the Bayesian model). Numerical experiments on several test problems, including environmental model calibration and real-time optimization of a reactor system, show that CUQB significantly outperforms traditional Bayesian optimization in both constrained and unconstrained cases. Furthermore, compared to other state-of-the-art methods that exploit composite structure, CUQB achieves competitive empirical performance while also providing substantially improved theoretical guarantees.
Estimating the probability of failure is an important step in the certification of safety-critical systems. Efficient estimation methods are often needed due to the challenges posed by high-dimensional input spaces, risky test scenarios, and computationally expensive simulators. This work frames the problem of black-box safety validation as a Bayesian optimization problem and introduces a method that iteratively fits a probabilistic surrogate model to efficiently predict failures. The algorithm is designed to search for failures, compute the most-likely failure, and estimate the failure probability over an operating domain using importance sampling. We introduce three acquisition functions that aim to reduce uncertainty by covering the design space, optimize the analytically derived failure boundaries, and sample the predicted failure regions. Results show this Bayesian safety validation approach provides a more accurate estimate of failure probability with orders of magnitude fewer samples and performs well across various safety validation metrics. We demonstrate this approach on three test problems, a stochastic decision making system, and a neural network-based runway detection system. This work is open sourced (https://github.com/sisl/BayesianSafetyValidation.jl) and currently being used to supplement the FAA certification process of the machine learning components for an autonomous cargo aircraft.
Classical worst-case optimization theory neither explains the success of optimization in machine learning, nor does it help with step size selection. In this paper we demonstrate the viability and advantages of replacing the classical 'convex function' framework with a 'random function' framework. With complexity $\mathcal{O}(n^3d^3)$, where $n$ is the number of steps and $d$ the number of dimensions, Bayesian optimization with gradients has not been viable in large dimension so far. By bridging the gap between Bayesian optimization (i.e. random function optimization theory) and classical optimization we establish viability. Specifically, we use a 'stochastic Taylor approximation' to rediscover gradient descent, which is scalable in high dimension due to $\mathcal{O}(nd)$ complexity. This rediscovery yields a specific step size schedule we call Random Function Descent (RFD). The advantage of this random function framework is that RFD is scale invariant and that it provides a theoretical foundation for common step size heuristics such as gradient clipping and gradual learning rate warmup.
RegHEC is a registration-based hand-eye calibration technique with no need for accurate calibration rig but arbitrary available objects, applicable for both eye-in-hand and eye-to-hand cases. It tries to find the hand-eye relation which brings multi-view point clouds of arbitrary scene into simultaneous registration under a common reference frame. RegHEC first achieves initial alignment of multi-view point clouds via Bayesian optimization, where registration problem is modeled as a Gaussian process over hand-eye relation and the covariance function is modified to be compatible with distance metric in 3-D motion space SE(3), then passes the initial guess of hand-eye relation to an Anderson Accelerated ICP variant for later fine registration and accurate calibration. RegHEC has little requirement on calibration object, it is applicable with sphere, cone, cylinder and even simple plane, which can be quite challenging for correct point cloud registration and sensor motion estimation using existing methods. While suitable for most 3-D vision guided tasks, RegHEC is especially favorable for robotic 3-D reconstruction, as calibration and multi-view point clouds registration of reconstruction target are unified into a single process. Our technique is verified with extensive experiments using varieties of arbitrary objects and real hand-eye system. We release an open-source C++ implementation of RegHEC.
NIMS-OS (NIMS Orchestration System) is a Python library created to realize a closed loop of robotic experiments and artificial intelligence (AI) without human intervention for automated materials exploration. It uses various combinations of modules to operate autonomously. Each module acts as an AI for materials exploration or a controller for a robotic experiments. As AI techniques, Bayesian optimization (PHYSBO), boundless objective-free exploration (BLOX), phase diagram construction (PDC), and random exploration (RE) methods can be used. Moreover, a system called NIMS automated robotic electrochemical experiments (NAREE) is available as a set of robotic experimental equipment. Visualization tools for the results are also included, which allows users to check the optimization results in real time. Newly created modules for AI and robotic experiments can be added easily to extend the functionality of the system. In addition, we developed a GUI application to control NIMS-OS.To demonstrate the operation of NIMS-OS, we consider an automated exploration for new electrolytes. NIMS-OS is available at https://github.com/nimsos-dev/nimsos.
Typical algorithms for point cloud registration such as Iterative Closest Point (ICP) require a favorable initial transform estimate between two point clouds in order to perform a successful registration. State-of-the-art methods for choosing this starting condition rely on stochastic sampling or global optimization techniques such as branch and bound. In this work, we present a new method based on Bayesian optimization for finding the critical initial ICP transform. We provide three different configurations for our method which highlights the versatility of the algorithm to both find rapid results and refine them in situations where more runtime is available such as offline map building. Experiments are run on popular data sets and we show that our approach outperforms state-of-the-art methods when given similar computation time. Furthermore, it is compatible with other improvements to ICP, as it focuses solely on the selection of an initial transform, a starting point for all ICP-based methods.
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.
Recent advances have extended the scope of Bayesian optimization (BO) to expensive-to-evaluate black-box functions with dozens of dimensions, aspiring to unlock impactful applications, for example, in the life sciences, neural architecture search, and robotics. However, a closer examination reveals that the state-of-the-art methods for high-dimensional Bayesian optimization (HDBO) suffer from degrading performance as the number of dimensions increases or even risk failure if certain unverifiable assumptions are not met. This paper proposes BAxUS that leverages a novel family of nested random subspaces to adapt the space it optimizes over to the problem. This ensures high performance while removing the risk of failure, which we assert via theoretical guarantees. A comprehensive evaluation demonstrates that BAxUS achieves better results than the state-of-the-art methods for a broad set of applications.
Recent advances in many domains require more and more complicated experiment design. Such complicated experiments often have many parameters, which necessitate parameter tuning. Tree-structured Parzen estimator (TPE), a Bayesian optimization method, is widely used in recent parameter tuning frameworks. Despite its popularity, the roles of each control parameter and the algorithm intuition have not been discussed so far. In this tutorial, we will identify the roles of each control parameter and their impacts on hyperparameter optimization using a diverse set of benchmarks. We compare our recommended setting drawn from the ablation study with baseline methods and demonstrate that our recommended setting improves the performance of TPE. Our TPE implementation is available at https://github.com/nabenabe0928/tpe/tree/single-opt.
Automated augmentation is an emerging and effective technique to search for data augmentation policies to improve generalizability of deep neural network training. Most existing work focuses on constructing a unified policy applicable to all data samples in a given dataset, without considering sample or class variations. In this paper, we propose a novel two-stage data augmentation algorithm, named Label-Aware AutoAugment (LA3), which takes advantage of the label information, and learns augmentation policies separately for samples of different labels. LA3 consists of two learning stages, where in the first stage, individual augmentation methods are evaluated and ranked for each label via Bayesian Optimization aided by a neural predictor, which allows us to identify effective augmentation techniques for each label under a low search cost. And in the second stage, a composite augmentation policy is constructed out of a selection of effective as well as complementary augmentations, which produces significant performance boost and can be easily deployed in typical model training. Extensive experiments demonstrate that LA3 achieves excellent performance matching or surpassing existing methods on CIFAR-10 and CIFAR-100, and achieves a new state-of-the-art ImageNet accuracy of 79.97% on ResNet-50 among auto-augmentation methods, while maintaining a low computational cost.
The linearized-Laplace approximation (LLA) has been shown to be effective and efficient in constructing Bayesian neural networks. It is theoretically compelling since it can be seen as a Gaussian process posterior with the mean function given by the neural network's maximum-a-posteriori predictive function and the covariance function induced by the empirical neural tangent kernel. However, while its efficacy has been studied in large-scale tasks like image classification, it has not been studied in sequential decision-making problems like Bayesian optimization where Gaussian processes -- with simple mean functions and kernels such as the radial basis function -- are the de-facto surrogate models. In this work, we study the usefulness of the LLA in Bayesian optimization and highlight its strong performance and flexibility. However, we also present some pitfalls that might arise and a potential problem with the LLA when the search space is unbounded.
This paper studies the problem of online performance optimization of constrained closed-loop control systems, where both the objective and the constraints are unknown black-box functions affected by exogenous time-varying contextual disturbances. A primal-dual contextual Bayesian optimization algorithm is proposed that achieves sublinear cumulative regret with respect to the dynamic optimal solution under certain regularity conditions. Furthermore, the algorithm achieves zero time-average constraint violation, ensuring that the average value of the constraint function satisfies the desired constraint. The method is applied to both sampled instances from Gaussian processes and a continuous stirred tank reactor parameter tuning problem; simulation results show that the method simultaneously provides close-to-optimal performance and maintains constraint feasibility on average. This contrasts current state-of-the-art methods, which either suffer from large cumulative regret or severe constraint violations for the case studies presented.