In this work, an innovative data-driven moving horizon state estimation is proposed for model dynamic-unknown systems based on Bayesian optimization. As long as the measurement data is received, a locally linear dynamics model can be obtained from one Bayesian optimization-based offline learning framework. Herein, the learned model is continuously updated iteratively based on the actual observed data to approximate the actual system dynamic with the intent of minimizing the cost function of the moving horizon estimator until the desired performance is achieved. Meanwhile, the characteristics of Bayesian optimization can guarantee the closest approximation of the learned model to the actual system dynamic. Thus, one effective data-driven moving horizon estimator can be designed further on the basis of this learned model. Finally, the efficiency of the proposed state estimation algorithm is demonstrated by several numerical simulations.
A Bayesian optimization approach for maximizing the gas conversion rate in an industrial-scale bioreactor for syngas fermentation is presented. We have access to a high-fidelity, computational fluid dynamic (CFD) reactor model and a low-fidelity ideal-mixing-based reactor model. The goal is to maximize the gas conversion rate, with respect to the input variables (e.g., pressure, biomass concentration, gas flow rate). Due to the high cost of the CFD reactor model, a multi-fidelity Bayesian optimization algorithm is adopted to solve the optimization problem using both high and low fidelities. We first describe the problem in the context of syngas fermentation followed by our approach to solving simulator optimization using multiple fidelities. We discuss concerns regarding significant differences in fidelity cost and their impact on fidelity sampling and conclude with a discussion on the integration of real-world fermentation data.
We present a framework for the efficient computation of optimal Bayesian decisions under intractable likelihoods, by learning a surrogate model for the expected utility (or its distribution) as a function of the action and data spaces. We leverage recent advances in simulation-based inference and Bayesian optimization to develop active learning schemes to choose where in parameter and action spaces to simulate. This allows us to learn the optimal action in as few simulations as possible. The resulting framework is extremely simulation efficient, typically requiring fewer model calls than the associated posterior inference task alone, and a factor of $100-1000$ more efficient than Monte-Carlo based methods. Our framework opens up new capabilities for performing Bayesian decision making, particularly in the previously challenging regime where likelihoods are intractable, and simulations expensive.
Recently, there has been a growing interest in mixed-categorical metamodels based on Gaussian Process (GP) for Bayesian optimization. In this context, different approaches can be used to build the mixed-categorical GP. Many of these approaches involve a high number of hyperparameters; in fact, the more general and precise the strategy used to build the GP, the greater the number of hyperparameters to estimate. This paper introduces an innovative dimension reduction algorithm that relies on partial least squares regression to reduce the number of hyperparameters used to build a mixed-variable GP. Our goal is to generalize classical dimension reduction techniques commonly used within GP (for continuous inputs) to handle mixed-categorical inputs. The good potential of the proposed method is demonstrated in both structural and multidisciplinary application contexts. The targeted applications include the analysis of a cantilever beam as well as the optimization of a green aircraft, resulting in a significant 439-kilogram reduction in fuel consumption during a single mission.
Among various acquisition functions (AFs) in Bayesian optimization (BO), Gaussian process upper confidence bound (GP-UCB) and Thompson sampling (TS) are well-known options with established theoretical properties regarding Bayesian cumulative regret (BCR). Recently, it has been shown that a randomized variant of GP-UCB achieves a tighter BCR bound compared with GP-UCB, which we call the tighter BCR bound for brevity. Inspired by this study, this paper first shows that TS achieves the tighter BCR bound. On the other hand, GP-UCB and TS often practically suffer from manual hyperparameter tuning and over-exploration issues, respectively. Therefore, we analyze yet another AF called a probability of improvement from the maximum of a sample path (PIMS). We show that PIMS achieves the tighter BCR bound and avoids the hyperparameter tuning, unlike GP-UCB. Furthermore, we demonstrate a wide range of experiments, focusing on the effectiveness of PIMS that mitigates the practical issues of GP-UCB and TS.
Bayesian Optimization (BO) is a technique for sample-efficient black-box optimization that employs probabilistic models to identify promising input locations for evaluation. When dealing with composite-structured functions, such as f=g o h, evaluating a specific location x yields observations of both the final outcome f(x) = g(h(x)) as well as the intermediate output(s) h(x). Previous research has shown that integrating information from these intermediate outputs can enhance BO performance substantially. However, existing methods struggle if the outputs h(x) are high-dimensional. Many relevant problems fall into this setting, including in the context of generative AI, molecular design, or robotics. To effectively tackle these challenges, we introduce Joint Composite Latent Space Bayesian Optimization (JoCo), a novel framework that jointly trains neural network encoders and probabilistic models to adaptively compress high-dimensional input and output spaces into manageable latent representations. This enables viable BO on these compressed representations, allowing JoCo to outperform other state-of-the-art methods in high-dimensional BO on a wide variety of simulated and real-world problems.
Bayesian optimization is a powerful framework for optimizing functions that are expensive or time-consuming to evaluate. Recent work has considered Bayesian optimization of function networks (BOFN), where the objective function is given by a network of functions, each taking as input the output of previous nodes in the network as well as additional parameters. Leveraging this network structure has been shown to yield significant performance improvements. Existing BOFN algorithms for general-purpose networks evaluate the full network at each iteration. However, many real-world applications allow for evaluating nodes individually. To exploit this, we propose a novel knowledge gradient acquisition function that chooses which node and corresponding inputs to evaluate in a cost-aware manner, thereby reducing query costs by evaluating only on a part of the network at each step. We provide an efficient approach to optimizing our acquisition function and show that it outperforms existing BOFN methods and other benchmarks across several synthetic and real-world problems. Our acquisition function is the first to enable cost-aware optimization of a broad class of function networks.
Safety-critical control tasks with high levels of uncertainty are becoming increasingly common. Typically, techniques that guarantee safety during learning and control utilize constraint-based safety certificates, which can be leveraged to compute safe control inputs. However, excessive model uncertainty can render robust safety certification methods or infeasible, meaning no control input satisfies the constraints imposed by the safety certificate. This paper considers a learning-based setting with a robust safety certificate based on a control barrier function (CBF) second-order cone program. If the control barrier function certificate is feasible, our approach leverages it to guarantee safety. Otherwise, our method explores the system dynamics to collect data and recover the feasibility of the control barrier function constraint. To this end, we employ a method inspired by well-established tools from Bayesian optimization. We show that if the sampling frequency is high enough, we recover the feasibility of the robust CBF certificate, guaranteeing safety. Our approach requires no prior model and corresponds, to the best of our knowledge, to the first algorithm that guarantees safety in settings with occasionally infeasible safety certificates without requiring a backup non-learning-based controller.
We consider the problem of designing a sequential decision making agent to maximize an unknown time-varying function which switches with time. At each step, the agent receives an observation of the function's value at a point decided by the agent. The observation could be corrupted by noise. The agent is also constrained to take safe decisions with high probability, i.e., the chosen points should have a function value greater than a threshold. For this switching environment, we propose a policy called Adaptive-SafeOpt and evaluate its performance via simulations. The policy incorporates Bayesian optimization and change point detection for the safe sequential optimization problem. We observe that a major challenge in adapting to the switching change is to identify safe decisions when the change point is detected and prevent attraction to local optima.
Many real-world experimental design problems (a) evaluate multiple experimental conditions in parallel and (b) replicate each condition multiple times due to large and heteroscedastic observation noise. Given a fixed total budget, this naturally induces a trade-off between evaluating more unique conditions while replicating each of them fewer times vs. evaluating fewer unique conditions and replicating each more times. Moreover, in these problems, practitioners may be risk-averse and hence prefer an input with both good average performance and small variability. To tackle both challenges, we propose the Batch Thompson Sampling for Replicable Experimental Design (BTS-RED) framework, which encompasses three algorithms. Our BTS-RED-Known and BTS-RED-Unknown algorithms, for, respectively, known and unknown noise variance, choose the number of replications adaptively rather than deterministically such that an input with a larger noise variance is replicated more times. As a result, despite the noise heteroscedasticity, both algorithms enjoy a theoretical guarantee and are asymptotically no-regret. Our Mean-Var-BTS-RED algorithm aims at risk-averse optimization and is also asymptotically no-regret. We also show the effectiveness of our algorithms in two practical real-world applications: precision agriculture and AutoML.
Expected Improvement (EI) is arguably the most popular acquisition function in Bayesian optimization and has found countless successful applications, but its performance is often exceeded by that of more recent methods. Notably, EI and its variants, including for the parallel and multi-objective settings, are challenging to optimize because their acquisition values vanish numerically in many regions. This difficulty generally increases as the number of observations, dimensionality of the search space, or the number of constraints grow, resulting in performance that is inconsistent across the literature and most often sub-optimal. Herein, we propose LogEI, a new family of acquisition functions whose members either have identical or approximately equal optima as their canonical counterparts, but are substantially easier to optimize numerically. We demonstrate that numerical pathologies manifest themselves in "classic" analytic EI, Expected Hypervolume Improvement (EHVI), as well as their constrained, noisy, and parallel variants, and propose corresponding reformulations that remedy these pathologies. Our empirical results show that members of the LogEI family of acquisition functions substantially improve on the optimization performance of their canonical counterparts and surprisingly, are on par with or exceed the performance of recent state-of-the-art acquisition functions, highlighting the understated role of numerical optimization in the literature.
Bayesian Optimization (BO) is a sample-efficient optimization algorithm widely employed across various applications. In some challenging BO tasks, input uncertainty arises due to the inevitable randomness in the optimization process, such as machining errors, execution noise, or contextual variability. This uncertainty deviates the input from the intended value before evaluation, resulting in significant performance fluctuations in the final result. In this paper, we introduce a novel robust Bayesian Optimization algorithm, AIRBO, which can effectively identify a robust optimum that performs consistently well under arbitrary input uncertainty. Our method directly models the uncertain inputs of arbitrary distributions by empowering the Gaussian Process with the Maximum Mean Discrepancy (MMD) and further accelerates the posterior inference via Nystrom approximation. Rigorous theoretical regret bound is established under MMD estimation error and extensive experiments on synthetic functions and real problems demonstrate that our approach can handle various input uncertainties and achieve state-of-the-art performance.
As neural networks (NN) are deployed across diverse sectors, their energy demand correspondingly grows. While several prior works have focused on reducing energy consumption during training, the continuous operation of ML-powered systems leads to significant energy use during inference. This paper investigates how the configuration of on-device hardware-elements such as GPU, memory, and CPU frequency, often neglected in prior studies, affects energy consumption for NN inference with regular fine-tuning. We propose PolyThrottle, a solution that optimizes configurations across individual hardware components using Constrained Bayesian Optimization in an energy-conserving manner. Our empirical evaluation uncovers novel facets of the energy-performance equilibrium showing that we can save up to 36 percent of energy for popular models. We also validate that PolyThrottle can quickly converge towards near-optimal settings while satisfying application constraints.
The conventional beam management procedure mandates that the user equipment (UE) periodically measure the received signal reference power (RSRP) and transmit these measurements to the base station (BS). The challenge lies in balancing the number of beams used: it should be large enough to identify high-RSRP beams but small enough to minimize reporting overhead. This paper investigates this essential performance-versus-overhead trade-off using Bayesian optimization. The proposed approach represents the first application of real-time beam tracking via Bayesian optimization in RIS-assisted communication systems. Simulation results validate the effectiveness of this scheme.
Black-box optimization (BBO) has become increasingly relevant for tackling complex decision-making problems, especially in public policy domains such as police redistricting. However, its broader application in public policymaking is hindered by the complexity of defining feasible regions and the high-dimensionality of decisions. This paper introduces a novel BBO framework, termed as the Conditional And Generative Black-box Optimization (CageBO). This approach leverages a conditional variational autoencoder to learn the distribution of feasible decisions, enabling a two-way mapping between the original decision space and a simplified, constraint-free latent space. The CageBO efficiently handles the implicit constraints often found in public policy applications, allowing for optimization in the latent space while evaluating objectives in the original space. We validate our method through a case study on large-scale police redistricting problems in Atlanta, Georgia. Our results reveal that our CageBO offers notable improvements in performance and efficiency compared to the baselines.
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.
Like many optimizers, Bayesian optimization often falls short of gaining user trust due to opacity. While attempts have been made to develop human-centric optimizers, they typically assume user knowledge is well-specified and error-free, employing users mainly as supervisors of the optimization process. We relax these assumptions and propose a more balanced human-AI partnership with our Collaborative and Explainable Bayesian Optimization (CoExBO) framework. Instead of explicitly requiring a user to provide a knowledge model, CoExBO employs preference learning to seamlessly integrate human insights into the optimization, resulting in algorithmic suggestions that resonate with user preference. CoExBO explains its candidate selection every iteration to foster trust, empowering users with a clearer grasp of the optimization. Furthermore, CoExBO offers a no-harm guarantee, allowing users to make mistakes; even with extreme adversarial interventions, the algorithm converges asymptotically to a vanilla Bayesian optimization. We validate CoExBO's efficacy through human-AI teaming experiments in lithium-ion battery design, highlighting substantial improvements over conventional methods. Code is available https://github.com/ma921/CoExBO.
This paper proposes a model-based optimization method for the production of automotive seals in an extrusion process. The high production throughput, coupled with quality constraints and the inherent uncertainty of the process, encourages the search for operating conditions that minimize nonconformities. The main uncertainties arise from the process variability and from the raw material itself. The proposed method, which is based on Bayesian optimization, takes these factors into account and obtains a robust set of process parameters. Due to the high computational cost and complexity of performing detailed simulations, a reduced order model is used to address the optimization. The proposal has been evaluated in a virtual environment, where it has been verified that it is able to minimize the impact of process uncertainties. In particular, it would significantly improve the quality of the product without incurring additional costs, achieving a 50% tighter dimensional tolerance compared to a solution obtained by a deterministic optimization algorithm.
Adaptive importance sampling (AIS) algorithms are widely used to approximate expectations with respect to complicated target probability distributions. When the target has heavy tails, existing AIS algorithms can provide inconsistent estimators or exhibit slow convergence, as they often neglect the target's tail behaviour. To avoid this pitfall, we propose an AIS algorithm that approximates the target by Student-t proposal distributions. We adapt location and scale parameters by matching the escort moments - which are defined even for heavy-tailed distributions - of the target and the proposal. These updates minimize the $\alpha$-divergence between the target and the proposal, thereby connecting with variational inference. We then show that the $\alpha$-divergence can be approximated by a generalized notion of effective sample size and leverage this new perspective to adapt the tail parameter with Bayesian optimization. We demonstrate the efficacy of our approach through applications to synthetic targets and a Bayesian Student-t regression task on a real example with clinical trial data.
Classical evolutionary approaches for multiobjective optimization are quite accurate but incur a lot of queries to the objectives; this can be prohibitive when objectives are expensive oracles. A sample-efficient approach to solving multiobjective optimization is via Gaussian process (GP) surrogates and Bayesian optimization (BO). Multiobjective Bayesian optimization (MOBO) involves the construction of an acquisition function which is optimized to acquire new observation candidates sequentially. This ``inner'' optimization can be hard due to various reasons: acquisition functions being nonconvex, nondifferentiable and/or unavailable in analytical form; batch sampling usually exacerbates these problems and the success of MOBO heavily relies on this inner optimization. This, ultimately, affects their sample efficiency. To overcome these challenges, we propose a Thompson sampling (TS) based approach ($q\texttt{POTS}$). Whereas TS chooses candidates according to the probability that they are optimal, $q\texttt{POTS}$ chooses candidates according to the probability that they are Pareto optimal. Instead of a hard acquisition function optimization, $q\texttt{POTS}~$ solves a cheap multiobjective optimization on the GP posteriors with evolutionary approaches. This way we get the best of both worlds: accuracy of evolutionary approaches and sample-efficiency of MOBO. New candidates are chosen on the posterior GP Pareto frontier according to a maximin distance criterion. $q\texttt{POTS}~$ is endowed with theoretical guarantees, a natural exploration-exploitation trade-off, and superior empirical performance.