Optimizing the configuration and placement of sensors is crucial for reliable fall detection, indoor localization, and activity recognition in assisted living spaces. We propose a novel, sample-efficient approach to find a high-quality sensor placement in an arbitrary indoor space based on grey-box Bayesian optimization and simulation-based evaluation. Our key technical contribution lies in capturing domain-specific knowledge about the spatial distribution of activities and incorporating it into the iterative selection of query points in Bayesian optimization. Considering two simulated indoor environments and a real-world dataset containing human activities and sensor triggers, we show that our proposed method performs better compared to state-of-the-art black-box optimization techniques in identifying high-quality sensor placements, leading to an accurate activity recognition model in terms of F1-score, while also requiring a significantly lower (51.3% on average) number of expensive function queries.
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There are a lot of real-world black-box optimization problems that need to optimize multiple criteria simultaneously. However, in a multi-objective optimization (MOO) problem, identifying the whole Pareto front requires the prohibitive search cost, while in many practical scenarios, the decision maker (DM) only needs a specific solution among the set of the Pareto optimal solutions. We propose a Bayesian optimization (BO) approach to identifying the most preferred solution in the MOO with expensive objective functions, in which a Bayesian preference model of the DM is adaptively estimated by an interactive manner based on the two types of supervisions called the pairwise preference and improvement request. To explore the most preferred solution, we define an acquisition function in which the uncertainty both in the objective function and the DM preference is incorporated. Further, to minimize the interaction cost with the DM, we also propose an active learning strategy for the preference estimation. We empirically demonstrate the effectiveness of our proposed method through the benchmark function optimization and the hyper-parameter optimization problems for machine learning models.
Are You Concerned about Limited Function Evaluations: Data-Augmented Pareto Set Learning for Expensive Multi-Objective Optimization
PDF ↗Optimizing multiple conflicting black-box objectives simultaneously is a prevalent occurrence in many real-world applications, such as neural architecture search, and machine learning. These problems are known as expensive multi-objective optimization problems (EMOPs) when the function evaluations are computationally or financially costly. Multi-objective Bayesian optimization (MOBO) offers an efficient approach to discovering a set of Pareto optimal solutions. However, the data deficiency issue caused by limited function evaluations has posed a great challenge to current optimization methods. Moreover, most current methods tend to prioritize the quality of candidate solutions, while ignoring the quantity of promising samples. In order to tackle these issues, our paper proposes a novel multi-objective Bayesian optimization algorithm with a data augmentation strategy that provides ample high-quality samples for Pareto set learning (PSL). Specifically, it utilizes Generative Adversarial Networks (GANs) to enrich data and a dominance prediction model to screen out high-quality samples, mitigating the predicament of limited function evaluations in EMOPs. Additionally, we adopt the regularity model to expensive multi-objective Bayesian optimization for PSL. Experimental results on both synthetic and real-world problems demonstrate that our algorithm outperforms several state-of-the-art and classical algorithms.
Stochastic Bayesian Optimization with Unknown Continuous Context Distribution via Kernel Density Estimation
PDF ↗Bayesian optimization (BO) is a sample-efficient method and has been widely used for optimizing expensive black-box functions. Recently, there has been a considerable interest in BO literature in optimizing functions that are affected by context variable in the environment, which is uncontrollable by decision makers. In this paper, we focus on the optimization of functions' expectations over continuous context variable, subject to an unknown distribution. To address this problem, we propose two algorithms that employ kernel density estimation to learn the probability density function (PDF) of continuous context variable online. The first algorithm is simpler, which directly optimizes the expectation under the estimated PDF. Considering that the estimated PDF may have high estimation error when the true distribution is complicated, we further propose the second algorithm that optimizes the distributionally robust objective. Theoretical results demonstrate that both algorithms have sub-linear Bayesian cumulative regret on the expectation objective. Furthermore, we conduct numerical experiments to empirically demonstrate the effectiveness of our algorithms.
Variational Inference (VI) has gained popularity as a flexible approximate inference scheme for computing posterior distributions in Bayesian models. Original VI methods use Kullback-Leibler (KL) divergence to construct variational objectives. However, KL divergence has zero-forcing behavior and is completely agnostic to the metric of the underlying data distribution, resulting in bad approximations. To alleviate this issue, we propose a new variational objective by using Optimal Transport (OT) distance, which is a metric-aware divergence, to measure the difference between approximate posteriors and priors. The superior performance of OT distance enables us to learn more accurate approximations. We further enhance the objective by gradually including the OT term using a hyperparameter λ for over-parameterized models. We develop a Variational inference method with OT (VOT) which presents a gradient-based black-box framework for solving Bayesian models, even when the density function of approximate distribution is not available. We provide the consistency analysis of approximate posteriors and demonstrate the practical effectiveness on Bayesian neural networks and variational autoencoders.
Kernelized Normalizing Constant Estimation: Bridging Bayesian Quadrature and Bayesian Optimization
PDF ↗In this paper, we study the problem of estimating the normalizing constant through queries to the black-box function f, which is the integration of the exponential function of f scaled by a problem parameter lambda. We assume f belongs to a reproducing kernel Hilbert space (RKHS), and show that to estimate the normalizing constant within a small relative error, the level of difficulty depends on the value of lambda: When lambda approaches zero, the problem is similar to Bayesian quadrature (BQ), while when lambda approaches infinity, the problem is similar to Bayesian optimization (BO). More generally, the problem varies between BQ and BO. We find that this pattern holds true even when the function evaluations are noisy, bringing new aspects to this topic. Our findings are supported by both algorithm-independent lower bounds and algorithmic upper bounds, as well as simulation studies conducted on a variety of benchmark functions.
We consider the problem of multi-objective optimization (MOO) of expensive black-box functions with the goal of discovering high-quality and diverse Pareto fronts where we are allowed to evaluate a batch of inputs. This problem arises in many real-world applications including penicillin production where diversity of solutions is critical. We solve this problem in the framework of Bayesian optimization (BO) and propose a novel approach referred to as Pareto front-Diverse Batch Multi-Objective BO (PDBO). PDBO tackles two important challenges: 1) How to automatically select the best acquisition function in each BO iteration, and 2) How to select a diverse batch of inputs by considering multiple objectives. We propose principled solutions to address these two challenges. First, PDBO employs a multi-armed bandit approach to select one acquisition function from a given library. We solve a cheap MOO problem by assigning the selected acquisition function for each expensive objective function to obtain a candidate set of inputs for evaluation. Second, it utilizes Determinantal Point Processes (DPPs) to choose a Pareto-front-diverse batch of inputs for evaluation from the candidate set obtained from the first step. The key parameters for the methods behind these two steps are updated after each round of function evaluations. Experiments on multiple MOO benchmarks demonstrate that PDBO outperforms prior methods in terms of both the quality and diversity of Pareto solutions.
Strong Transferable Adversarial Attacks via Ensembled Asymptotically Normal Distribution Learning
PDF ↗Strong adversarial examples are crucial for evaluating and enhancing the robustness of deep neural networks. However the performance of popular attacks is usually sensitive for instance to minor image transformations stemming from limited information -- typically only one input example a handful of white-box source models and undefined defense strategies. Hence the crafted adversarial examples are prone to overfit the source model which hampers their transferability to unknown architectures. In this paper we propose an approach named Multiple Asymptotically Normal Distribution Attacks (MultiANDA) which explicitly characterize adversarial perturbations from a learned distribution. Specifically we approximate the posterior distribution over the perturbations by taking advantage of the asymptotic normality property of stochastic gradient ascent (SGA) then employ the deep ensemble strategy as an effective proxy for Bayesian marginalization in this process aiming to estimate a mixture of Gaussians that facilitates a more thorough exploration of the potential optimization space. The approximated posterior essentially describes the stationary distribution of SGA iterations which captures the geometric information around the local optimum. Thus MultiANDA allows drawing an unlimited number of adversarial perturbations for each input and reliably maintains the transferability. Our proposed method outperforms ten state-of-the-art black-box attacks on deep learning models with or without defenses through extensive experiments on seven normally trained and seven defense models.
Optimization · Zero-order and Black-box Optimization
High-dimensional Bayesian optimization (BO) tasks such as molecular design often require $>10,$$000$ function evaluations before obtaining meaningful results. While methods like sparse variational Gaussian processes (SVGPs) reduce computational requirements in these settings, the underlying approximations result in suboptimal data acquisitions that slow the progress of optimization. In this paper we modify SVGPs to better align with the goals of BO: targeting informed data acquisition over global posterior fidelity. Using the framework of utility-calibrated variational inference (Lacoste–Julien et al., 2011), we unify GP approximation and data acquisition into a joint optimization problem, thereby ensuring optimal decisions under a limited computational budget. Our approach can be used with any decision-theoretic acquisition function and is readily compatible with trust region methods like TuRBO (Eriksson et al., 2019). We derive efficient joint objectives for the expected improvement (EI) and knowledge gradient (KG) acquisition functions in both the standard and batch BO settings. On a variety of recent high dimensional benchmark tasks in control and molecular design, our approach significantly outperforms standard SVGPs and is capable of achieving comparable rewards with up to $10\times$ fewer function evaluations.
Optimization · Zero-order and Black-box Optimization
Bayesian optimization is a popular framework for efficiently tackling black-box search problems. As a rule, these algorithms operate by iteratively choosing what to evaluate next until some predefined budget has been exhausted. We investigate replacing this de facto stopping rule with criteria based on the probability that a point satisfies a given set of conditions. We focus on the prototypical example of an $(\epsilon, \delta)$-criterion: stop when a solution has been found whose value is within $\epsilon > 0$ of the optimum with probability at least $1 - \delta$ under the model. For Gaussian process priors, we show that Bayesian optimization satisfies this criterion under mild technical assumptions. Further, we give a practical algorithm for evaluating Monte Carlo stopping rules in a manner that is both sample efficient and robust to estimation error. These findings are accompanied by empirical results which demonstrate the strengths and weaknesses of the proposed approach.
Theory · Active Learning and Interactive Learning
Bayesian optimization (BO) is an attractive machine learning framework for performing sample-efficient global optimization of black-box functions. The optimization process is guided by an acquisition function that selects points to acquire in each round of BO. In batched BO, when multiple points are acquired in parallel, commonly used acquisition functions are often high-dimensional and intractable, leading to the use of sampling-based alternatives. We propose a statistical physics inspired acquisition function that can natively handle batches. Batched Energy-Entropy acquisition for BO (BEEBO) enables tight control of the explore-exploit trade-off of the optimization process and generalizes to heteroskedastic black-box problems. We demonstrate the applicability of BEEBO on a range of problems, showing competitive performance to existing acquisition functions.
Optimization · Zero-order and Black-box Optimization
Bayesian optimization (BO) is a popular method for computationally expensive black-box optimization. However, traditional BO methods need to solve new problems from scratch, leading to slow convergence. Recent studies try to extend BO to a transfer learning setup to speed up the optimization, where search space transfer is one of the most promising approaches and has shown impressive performance on many tasks. However, existing search space transfer methods either lack an adaptive mechanism or are not flexible enough, making it difficult to efficiently identify promising search space during the optimization process. In this paper, we propose a search space transfer learning method based on Monte Carlo tree search (MCTS), called MCTS-transfer, to iteratively divide, select, and optimize in a learned subspace. MCTS-transfer can not only provide a well-performing search space for warm-start but also adaptively identify and leverage the information of similar source tasks to reconstruct the search space during the optimization process. Experiments on synthetic functions, real-world problems, Design-Bench and hyper-parameter optimization show that MCTS-transfer can demonstrate superior performance compared to other search space transfer methods under different settings. Our code is available at \url{https://github.com/lamda-bbo/mcts-transfer}.
Probabilistic Methods · Gaussian Processes
Bayesian optimization is an effective technique for black-box optimization, but its applicability is typically limited to low-dimensional and small-budget problems due to the cubic complexity of computing the Gaussian process (GP) surrogate. While various approximate GP models have been employed to scale Bayesian optimization to larger sample sizes, most suffer from overly-smooth estimation and focus primarily on problems that allow for large online samples. In this work, we argue that Bayesian optimization algorithms with sparse GPs can more efficiently allocate their representational power to relevant regions of the search space. To achieve this, we propose focalized GP, which leverages a novel variational loss function to achieve stronger local prediction, as well as FocalBO, which hierarchically optimizes the focalized GP acquisition function over progressively smaller search spaces. Experimental results demonstrate that FocalBO can efficiently leverage large amounts of offline and online data to achieve state-of-the-art performance on robot morphology design and to control a 585-dimensional musculoskeletal system.
Optimization · Zero-order and Black-box Optimization
We address the problem of optimizing over functions defined on node subsets in a graph. The optimization of such functions is often a non-trivial task given their combinatorial, black-box and expensive-to-evaluate nature. Although various algorithms have been introduced in the literature, most are either task-specific or computationally inefficient and only utilize information about the graph structure without considering the characteristics of the function. To address these limitations, we utilize Bayesian Optimization (BO), a sample-efficient black-box solver, and propose a novel framework for combinatorial optimization on graphs. More specifically, we map each $k$-node subset in the original graph to a node in a new combinatorial graph and adopt a local modeling approach to efficiently traverse the latter graph by progressively sampling its subgraphs using a recursive algorithm. Extensive experiments under both synthetic and real-world setups demonstrate the effectiveness of the proposed BO framework on various types of graphs and optimization tasks, where its behavior is analyzed in detail with ablation studies.
Optimization · Zero-order and Black-box Optimization
In this paper, we formalize the active set ordering problem, which involves actively discovering a set of inputs based on their orderings determined by expensive evaluations of a blackbox function. We then propose the mean prediction (MP) algorithm and theoretically analyze it in terms of the regret of predicted pairwise orderings between inputs. Notably, as a special case of this framework, we can cast Bayesian optimization as an active set ordering problem by recognizing that maximizers can be identified solely by comparison rather than by precisely estimating the function evaluations. As a result, we are able to construct the popular Gaussian process upper confidence bound (GP-UCB) algorithm through the lens of ordering with several nuanced insights. We empirically validate the performance of our proposed solution using various synthetic functions and real-world datasets.
Optimization · Zero-order and Black-box Optimization
Local Bayesian optimization is a promising practical approach to solve the high dimensional black-box function optimization problem. Among them is the approximated gradient class of methods, which implements a strategy similar to gradient descent. These methods have achieved good experimental results and theoretical guarantees. However, given the distributional properties of the Gaussian processes applied on these methods, there may be potential to further exploit the information of the Gaussian processes to facilitate the BO search. In this work, we develop the relationship between the steps of the gradient descent method and one that minimizes the Upper Confidence Bound (UCB), and show that the latter can be a better strategy than direct gradient descent when a Gaussian process is applied as a surrogate. Through this insight, we propose a new local Bayesian optimization algorithm, MinUCB, which replaces the gradient descent step with minimizing UCB in GIBO. We further show that MinUCB maintains a similar convergence rate with GIBO. We then improve the acquisition function of MinUCB further through a look ahead strategy, and obtain a more efficient algorithm LA-MinUCB. We apply our algorithms on different synthetic and real-world functions, and the results show the effectiveness of our method. Our algorithms also illustrate improvements on local search strategies from an upper bound perspective in Bayesian optimization, and provides a new direction for future algorithm design.
Probabilistic Methods · Variational Inference
We develop EigenVI, an eigenvalue-based approach for black-box variational inference (BBVI). EigenVI constructs its variational approximations from orthogonal function expansions. For distributions over $\mathbb{R}^D$, the lowest order term in these expansions provides a Gaussian variational approximation, while higher-order terms provide a systematic way to model non-Gaussianity. These approximations are flexible enough to model complex distributions (multimodal, asymmetric), but they are simple enough that one can calculate their low-order moments and draw samples from them. EigenVI can also model other types of random variables (e.g., nonnegative, bounded) by constructing variational approximations from different families of orthogonal functions. Within these families, EigenVI computes the variational approximation that best matches the score function of the target distribution by minimizing a stochastic estimate of the Fisher divergence. Notably, this optimization reduces to solving a minimum eigenvalue problem, so that EigenVI effectively sidesteps the iterative gradient-based optimizations that are required for many other BBVI algorithms. (Gradient-based methods can be sensitive to learning rates, termination criteria, and other tunable hyperparameters.) We use EigenVI to approximate a variety of target distributions, including a benchmark suite of Bayesian models from posteriordb. On these distributions, we find that EigenVI is more accurate than existing methods for Gaussian BBVI.
Optimization · Zero-order and Black-box Optimization
Latent Bayesian optimization (LBO) approaches have successfully adopted Bayesian optimization over a continuous latent space by employing an encoder-decoder architecture to address the challenge of optimization in a high dimensional or discrete input space. LBO learns a surrogate model to approximate the black-box objective function in the latent space. However, we observed that most LBO methods suffer from the `misalignment problem', which is induced by the reconstruction error of the encoder-decoder architecture. It hinders learning an accurate surrogate model and generating high-quality solutions. In addition, several trust region-based LBO methods select the anchor, the center of the trust region, based solely on the objective function value without considering the trust region's potential to enhance the optimization process. To address these issues, we propose $\textbf{Inv}$ersion-based Latent $\textbf{B}$ayesian $\textbf{O}$ptimization (InvBO), a plug-and-play module for LBO. InvBO consists of two components: an inversion method and a potential-aware trust region anchor selection. The inversion method searches the latent code that completely reconstructs the given target data. The potential-aware trust region anchor selection considers the potential capability of the trust region for better local optimization. Experimental results demonstrate the effectiveness of InvBO on nine real-world benchmarks, such as molecule design and arithmetic expression fitting tasks. Code is available at https://github.com/mlvlab/InvBO.
Probabilistic Methods · Gaussian Processes
Bayesian optimization is a technique for efficiently optimizing unknown functions in a black-box manner. To handle practical settings where gathering data requires use of finite resources, it is desirable to explicitly incorporate function evaluation costs into Bayesian optimization policies. To understand how to do so, we develop a previously-unexplored connection between cost-aware Bayesian optimization and the Pandora's Box problem, a decision problem from economics. The Pandora's Box problem admits a Bayesian-optimal solution based on an expression called the Gittins index, which can be reinterpreted as an acquisition function. We study the use of this acquisition function for cost-aware Bayesian optimization, and demonstrate empirically that it performs well, particularly in medium-high dimensions. We further show that this performance carries over to classical Bayesian optimization without explicit evaluation costs. Our work constitutes a first step towards integrating techniques from Gittins index theory into Bayesian optimization.
Optimization · Zero-order and Black-box Optimization
Bayesian Optimization (BO) has proven to be very successful at optimizing a static, noisy, costly-to-evaluate black-box function $f : \mathcal{S} \to \mathbb{R}$. However, optimizing a black-box which is also a function of time (*i.e.*, a *dynamic* function) $f : \mathcal{S} \times \mathcal{T} \to \mathbb{R}$ remains a challenge, since a dynamic Bayesian Optimization (DBO) algorithm has to keep track of the optimum over time. This changes the nature of the optimization problem in at least three aspects: (i) querying an arbitrary point in $\mathcal{S} \times \mathcal{T}$ is impossible, (ii) past observations become less and less relevant for keeping track of the optimum as time goes by and (iii) the DBO algorithm must have a high sampling frequency so it can collect enough relevant observations to keep track of the optimum through time. In this paper, we design a Wasserstein distance-based criterion able to quantify the relevancy of an observation with respect to future predictions. Then, we leverage this criterion to build W-DBO, a DBO algorithm able to remove irrelevant observations from its dataset on the fly, thus maintaining simultaneously a good predictive performance and a high sampling frequency, even in continuous-time optimization tasks with unknown horizon. Numerical experiments establish the superiority of W-DBO, which outperforms state-of-the-art methods by a comfortable margin.