This article presents the guided Bayesian optimization algorithm as an efficient data-driven method for iteratively tuning closed-loop controller parameters using an event-triggered digital twin of the system based on available closed-loop data. We define a controller tuning framework independent of the controller or the plant structure. Our proposed methodology is model-free, making it suitable for nonlinear and unmodelled plants with measurement noise. The objective function consists of performance metrics modeled by Gaussian processes. We utilize the available information in the closed-loop system to identify and progressively maintain a digital twin that guides the optimizer, improving the data efficiency of our method. Switching the digital twin on and off is triggered by data-driven criteria related to the digital twin's uncertainty estimations in the BO tuning framework. Effectively, it replaces much of the exploration of the real system with exploration performed on the digital twin. We analyze the properties of our method in simulation and demonstrate its performance on two real closed-loop systems with different plant and controller structures. The experimental results show that our method requires fewer experiments on the physical plant than Bayesian optimization to find the optimal controller parameters.
Turning pass-through network architectures into iterative ones, which use their own output as input, is a well-known approach for boosting performance. In this paper, we argue that such architectures offer an additional benefit: The convergence rate of their successive outputs is highly correlated with the accuracy of the value to which they converge. Thus, we can use the convergence rate as a useful proxy for uncertainty. This results in an approach to uncertainty estimation that provides state-of-the-art estimates at a much lower computational cost than techniques like Ensembles, and without requiring any modifications to the original iterative model. We demonstrate its practical value by embedding it in two application domains: road detection in aerial images and the estimation of aerodynamic properties of 2D and 3D shapes.
Neural architecture search (NAS) emerged as a way to automatically optimize neural networks for a specific task and dataset. Despite an abundance of research on NAS for images and natural language applications, similar studies for time series data are lacking. Among NAS search spaces, chain-structured are the simplest and most applicable to small datasets like time series. We compare three popular NAS strategies on chain-structured search spaces: Bayesian optimization (specifically Tree-structured Parzen Estimator), the hyperband method, and reinforcement learning in the context of financial time series forecasting. These strategies were employed to optimize simple well-understood neural architectures like the MLP, 1D CNN, and RNN, with more complex temporal fusion transformers (TFT) and their own optimizers included for comparison. We find Bayesian optimization and the hyperband method performing best among the strategies, and RNN and 1D CNN best among the architectures, but all methods were very close to each other with a high variance due to the difficulty of working with financial datasets. We discuss our approach to overcome the variance and provide implementation recommendations for future users and researchers.
Black-box optimization problems, which are common in many real-world applications, require optimization through input-output interactions without access to internal workings. This often leads to significant computational resources being consumed for simulations. Bayesian Optimization (BO) and Surrogate-Assisted Evolutionary Algorithm (SAEA) are two widely used gradient-free optimization techniques employed to address such challenges. Both approaches follow a similar iterative procedure that relies on surrogate models to guide the search process. This paper aims to elucidate the similarities and differences in the utilization of model uncertainty between these two methods, as well as the impact of model inaccuracies on algorithmic performance. A novel model-assisted strategy is introduced, which utilizes unevaluated solutions to generate offspring, leveraging the population-based search capabilities of evolutionary algorithm to enhance the effectiveness of model-assisted optimization. Experimental results demonstrate that the proposed approach outperforms mainstream Bayesian optimization algorithms in terms of accuracy and efficiency.
Optimizing an unknown function under safety constraints is a central task in robotics, biomedical engineering, and many other disciplines, and increasingly safe Bayesian Optimization (BO) is used for this. Due to the safety critical nature of these applications, it is of utmost importance that theoretical safety guarantees for these algorithms translate into the real world. In this work, we investigate three safety-related issues of the popular class of SafeOpt-type algorithms. First, these algorithms critically rely on frequentist uncertainty bounds for Gaussian Process (GP) regression, but concrete implementations typically utilize heuristics that invalidate all safety guarantees. We provide a detailed analysis of this problem and introduce Real-\b{eta}-SafeOpt, a variant of the SafeOpt algorithm that leverages recent GP bounds and thus retains all theoretical guarantees. Second, we identify assuming an upper bound on the reproducing kernel Hilbert space (RKHS) norm of the target function, a key technical assumption in SafeOpt-like algorithms, as a central obstacle to real-world usage. To overcome this challenge, we introduce the Lipschitz-only Safe Bayesian Optimization (LoSBO) algorithm, which guarantees safety without an assumption on the RKHS bound, and empirically show that this algorithm is not only safe, but also exhibits superior performance compared to the state-of-the-art on several function classes. Third, SafeOpt and derived algorithms rely on a discrete search space, making them difficult to apply to higher-dimensional problems. To widen the applicability of these algorithms, we introduce Lipschitz-only GP-UCB (LoS-GP-UCB), a variant of LoSBO applicable to moderately high-dimensional problems, while retaining safety.
High-level synthesis (HLS) is a design flow that leverages modern language features and flexibility, such as complex data structures, inheritance, templates, etc., to prototype hardware designs rapidly. However, exploring various design space parameters can take much time and effort for hardware engineers to meet specific design specifications. This paper proposes a novel framework called AutoHLS, which integrates a deep neural network (DNN) with Bayesian optimization (BO) to accelerate HLS hardware design optimization. Our tool focuses on HLS pragma exploration and operation transformation. It utilizes integrated DNNs to predict synthesizability within a given FPGA resource budget. We also investigate the potential of emerging quantum neural networks (QNNs) instead of classical DNNs for the AutoHLS pipeline. Our experimental results demonstrate up to a 70-fold speedup in exploration time.
In many applications, ranging from logistics to engineering, a designer is faced with a sequence of optimization tasks for which the objectives are in the form of black-box functions that are costly to evaluate. Furthermore, higher-fidelity evaluations of the optimization objectives often entail a larger cost. Existing multi-fidelity black-box optimization strategies select candidate solutions and fidelity levels with the goal of maximizing the information about the optimal value or the optimal solution for the current task. Assuming that successive optimization tasks are related, this paper introduces a novel information-theoretic acquisition function that balances the need to acquire information about the current task with the goal of collecting information transferable to future tasks. The proposed method transfers across tasks distributions over parameters of a Gaussian process surrogate model by implementing particle-based variational Bayesian updates. Theoretical insights based on the analysis of the expected regret substantiate the benefits of acquiring transferable knowledge across tasks. Furthermore, experimental results across synthetic and real-world examples reveal that the proposed acquisition strategy that caters to future tasks can significantly improve the optimization efficiency as soon as a sufficient number of tasks is processed.
This research delves into optimizing mechanism design, with an emphasis on the energy efficiency and the expansive design possibilities of reciprocating mechanisms. It investigates how to efficiently integrate Computer-Aided Design (CAD) simulations with Bayesian Optimization (BO) and a constrained design space, aiming to enhance the design optimization process beyond the confines of traditional kinematic and dynamic analysis. The study sets out to create a novel optimization framework that merges CAD simulations with a BO strategy. Initially, the feasibility of a mechanism design is assessed through CAD-motion simulations, which gauge its practicality. Upon deeming a design feasible, an evaluation via CAD-motion simulations is conducted to ascertain the objective value. This research proposes utilizing non-parametric Gaussian processes for crafting a surrogate model of the objective function, considering the design space's static and dynamic constraints. The findings reveal that the introduced CAD-based Bayesian Optimization framework adeptly identifies optimal design parameters that minimize root mean square (RMS) torque while complying with predetermined constraints. This method markedly diminishes the complexity seen in analytical approaches, rendering it adaptable to intricate mechanisms and practicable for machine builders. The framework evidences the utility of integrating constraints in the optimization process, showing promise for attaining globally optimal designs efficiently. A case study on an emergency ventilator, with three design parameters, demonstrates a 71% RMS torque reduction after 255 CAD-based evaluations, underscoring the approach's effectiveness and its potential for refining mechanism design optimization.
Optimization of product and system characteristics is required in many fields, including design and control. Bayesian optimization (BO) is often used when there are high observing costs, because BO theoretically guarantees an upper bound on regret. However, computational costs increase exponentially with the number of parameters to be optimized, decreasing search efficiency. We propose a BO that limits the search region to lower dimensions and utilizes local Gaussian process regression (LGPR) to scale the BO to higher dimensions. LGPR treats the low-dimensional search region as "local," improving prediction accuracies there. The LGPR model is trained on a local subset of data specific to that region. This improves prediction accuracy and search efficiency and reduces the time complexity of matrix inversion in the Gaussian process regression. In evaluations with 20D Ackley and Rosenbrock functions, search efficiencies are equal to or higher than those of the compared methods, improved by about 69% and 40% from the case without LGPR. We apply our method to an automatic design task for a power semiconductor device. We successfully reduce the specific on-resistance to 25% better than a conventional method and 3.4% better than without LGPR.
Tuning searches are pivotal in High-Performance Computing (HPC), addressing complex optimization challenges in computational applications. The complexity arises not only from finely tuning parameters within routines but also potential interdependencies among them, rendering traditional optimization methods inefficient. Instead of scrutinizing interdependencies among parameters and routines, practitioners often face the dilemma of conducting independent tuning searches for each routine, thereby overlooking interdependence, or pursuing a more resource-intensive joint search for all routines. This decision is driven by the consideration that some interdependence analysis and high-dimensional decomposition techniques in literature may be prohibitively expensive in HPC tuning searches. Our methodology adapts and refines these methods to ensure computational feasibility while maximizing performance gains in real-world scenarios. Our methodology leverages a cost-effective interdependence analysis to decide whether to merge several tuning searches into a joint search or conduct orthogonal searches. Tested on synthetic functions with varying levels of parameter interdependence, our methodology efficiently explores the search space. In comparison to Bayesian-optimization-based full independent or fully joint searches, our methodology suggested an optimized breakdown of independent and merged searches that led to final configurations up to 8% more accurate, reducing the search time by up to 95%. When applied to GPU-offloaded Real-Time Time-Dependent Density Functional Theory (RT-TDDFT), an application in computational materials science that challenges modern HPC autotuners, our methodology achieved an effective tuning search. Its adaptability and efficiency extend beyond RT-TDDFT, making it valuable for related applications in HPC.
The rigorous safety verification of control systems in critical applications is essential, given their increasing complexity and integration into everyday life. Simulation-based falsification approaches play a pivotal role in the safety verification of control systems, particularly within critical applications. These methods systematically explore the operational space of systems to identify configurations that result in violations of safety specifications. However, the effectiveness of traditional simulation-based falsification is frequently limited by the high dimensionality of the search space and the substantial computational resources required for exhaustive exploration. This paper presents BEACON, a novel framework that enhances the falsification process through a combination of Bayesian optimization and covariance matrix adaptation evolutionary strategy. By exploiting quantitative metrics to evaluate how closely a system adheres to safety specifications, BEACON advances the state-of-the-art in testing methodologies. It employs a model-based test point selection approach, designed to facilitate exploration across dynamically evolving search zones to efficiently uncover safety violations. Our findings demonstrate that BEACON not only locates a higher percentage of counterexamples compared to standalone BO but also achieves this with significantly fewer simulations than required by CMA-ES, highlighting its potential to optimize the verification process of control systems. This framework offers a promising direction for achieving thorough and resource-efficient safety evaluations, ensuring the reliability of control systems in critical applications.
Neural architecture search (NAS) has become a key component of AutoML and a standard tool to automate the design of deep neural networks. Recently, training-free NAS as an emerging paradigm has successfully reduced the search costs of standard training-based NAS by estimating the true architecture performance with only training-free metrics. Nevertheless, the estimation ability of these metrics typically varies across different tasks, making it challenging to achieve robust and consistently good search performance on diverse tasks with only a single training-free metric. Meanwhile, the estimation gap between training-free metrics and the true architecture performances limits training-free NAS to achieve superior performance. To address these challenges, we propose the robustifying and boosting training-free NAS (RoBoT) algorithm which (a) employs the optimized combination of existing training-free metrics explored from Bayesian optimization to develop a robust and consistently better-performing metric on diverse tasks, and (b) applies greedy search, i.e., the exploitation, on the newly developed metric to bridge the aforementioned gap and consequently to boost the search performance of standard training-free NAS further. Remarkably, the expected performance of our RoBoT can be theoretically guaranteed, which improves over the existing training-free NAS under mild conditions with additional interesting insights. Our extensive experiments on various NAS benchmark tasks yield substantial empirical evidence to support our theoretical results.
We introduce a surrogate-based black-box optimization method, termed Polynomial-model-based optimization (PMBO). The algorithm alternates polynomial approximation with Bayesian optimization steps, using Gaussian processes to model the error between the objective and its polynomial fit. We describe the algorithmic design of PMBO and compare the results of the performance of PMBO with several optimization methods for a set of analytic test functions. The results show that PMBO outperforms the classic Bayesian optimization and is robust with respect to the choice of its correlation function family and its hyper-parameter setting, which, on the contrary, need to be carefully tuned in classic Bayesian optimization. Remarkably, PMBO performs comparably with state-of-the-art evolutionary algorithms such as the Covariance Matrix Adaptation -- Evolution Strategy (CMA-ES). This finding suggests that PMBO emerges as the pivotal choice among surrogate-based optimization methods when addressing low-dimensional optimization problems. Hereby, the simple nature of polynomials opens the opportunity for interpretation and analysis of the inferred surrogate model, providing a macroscopic perspective on the landscape of the objective function.
We study a generalization of classical active learning to real-world settings with concrete prediction targets where sampling is restricted to an accessible region of the domain, while prediction targets may lie outside this region. We analyze a family of decision rules that sample adaptively to minimize uncertainty about prediction targets. We are the first to show, under general regularity assumptions, that such decision rules converge uniformly to the smallest possible uncertainty obtainable from the accessible data. We demonstrate their strong sample efficiency in two key applications: active fine-tuning of large neural networks and safe Bayesian optimization, where they achieve state-of-the-art performance.
Feature augmentation from one-to-many relationship tables is a critical but challenging problem in ML model development. To augment good features, data scientists need to come up with SQL queries manually, which is time-consuming. Featuretools [1] is a widely used tool by the data science community to automatically augment the training data by extracting new features from relevant tables. It represents each feature as a group-by aggregation SQL query on relevant tables and can automatically generate these SQL queries. However, it does not include predicates in these queries, which significantly limits its application in many real-world scenarios. To overcome this limitation, we propose FEATAUG, a new feature augmentation framework that automatically extracts predicate-aware SQL queries from one-to-many relationship tables. This extension is not trivial because considering predicates will exponentially increase the number of candidate queries. As a result, the original Featuretools framework, which materializes all candidate queries, will not work and needs to be redesigned. We formally define the problem and model it as a hyperparameter optimization problem. We discuss how the Bayesian Optimization can be applied here and propose a novel warm-up strategy to optimize it. To make our algorithm more practical, we also study how to identify promising attribute combinations for predicates. We show that how the beam search idea can partially solve the problem and propose several techniques to further optimize it. Our experiments on four real-world datasets demonstrate that FeatAug extracts more effective features compared to Featuretools and other baselines. The code is open-sourced at https://github.com/sfu-db/FeatAug
A recent development in Bayesian optimization is the use of local optimization strategies, which can deliver strong empirical performance on high-dimensional problems compared to traditional global strategies. The "folk wisdom" in the literature is that the focus on local optimization sidesteps the curse of dimensionality; however, little is known concretely about the expected behavior or convergence of Bayesian local optimization routines. We first study the behavior of the local approach, and find that the statistics of individual local solutions of Gaussian process sample paths are surprisingly good compared to what we would expect to recover from global methods. We then present the first rigorous analysis of such a Bayesian local optimization algorithm recently proposed by M\"uller et al. (2021), and derive convergence rates in both the noisy and noiseless settings.
In-context learning is a promising approach for online policy learning of offline reinforcement learning (RL) methods, which can be achieved at inference time without gradient optimization. However, this method is hindered by significant computational costs resulting from the gathering of large training trajectory sets and the need to train large Transformer models. We address this challenge by introducing an In-context Exploration-Exploitation (ICEE) algorithm, designed to optimize the efficiency of in-context policy learning. Unlike existing models, ICEE performs an exploration-exploitation trade-off at inference time within a Transformer model, without the need for explicit Bayesian inference. Consequently, ICEE can solve Bayesian optimization problems as efficiently as Gaussian process biased methods do, but in significantly less time. Through experiments in grid world environments, we demonstrate that ICEE can learn to solve new RL tasks using only tens of episodes, marking a substantial improvement over the hundreds of episodes needed by the previous in-context learning method.
Bayesian optimization (BO) has shown impressive results in a variety of applications within low-to-moderate dimensional Euclidean spaces. However, extending BO to high-dimensional settings remains a significant challenge. We address this challenge by proposing a two-step optimization framework. Initially, we identify the effective dimension reduction (EDR) subspace for the objective function using the minimum average variance estimation (MAVE) method. Subsequently, we construct a Gaussian process model within this EDR subspace and optimize it using the expected improvement criterion. Our algorithm offers the flexibility to operate these steps either concurrently or in sequence. In the sequential approach, we meticulously balance the exploration-exploitation trade-off by distributing the sampling budget between subspace estimation and function optimization, and the convergence rate of our algorithm in high-dimensional contexts has been established. Numerical experiments validate the efficacy of our method in challenging scenarios.
In this work, we propose a framework for adapting the controller's parameters based on learning optimal solutions from contextual black-box optimization problems. We consider a class of control design problems for dynamical systems operating in different environments or conditions represented by contextual parameters. The overarching goal is to identify the controller parameters that maximize the controlled system's performance, given different realizations of the contextual parameters.We formulate a contextual Bayesian optimization problem in which the solution is actively learned using Gaussian processes to approximate the controller adaptation strategy. We demonstrate the efficacy of the proposed framework with a sim-to-real example. We learn the optimal weighting strategy of a model predictive control for connected and automated vehicles interacting with human-driven vehicles from simulations and then deploy it in a real-time experiment.
This paper presents a new approach for batch Bayesian Optimization (BO) called Thompson Sampling-Regret to Sigma Ratio directed sampling (TS-RSR), where we sample a new batch of actions by minimizing a Thompson Sampling approximation of a regret to uncertainty ratio. Our sampling objective is able to coordinate the actions chosen in each batch in a way that minimizes redundancy between points whilst focusing on points with high predictive means or high uncertainty. Theoretically, we provide rigorous convergence guarantees on our algorithm's regret, and numerically, we demonstrate that our method attains state-of-the-art performance on a range of challenging synthetic and realistic test functions, where it outperforms several competitive benchmark batch BO algorithms.