How should we intervene on an unknown structural equation model to maximize a downstream variable of interest? This setting, also known as causal Bayesian optimization (CBO), has important applications in medicine, ecology, and manufacturing. Standard Bayesian optimization algorithms fail to effectively leverage the underlying causal structure. Existing CBO approaches assume noiseless measurements and do not come with guarantees. We propose the model-based causal Bayesian optimization algorithm (MCBO) that learns a full system model instead of only modeling intervention-reward pairs. MCBO propagates epistemic uncertainty about the causal mechanisms through the graph and trades off exploration and exploitation via the optimism principle. We bound its cumulative regret, and obtain the first non-asymptotic bounds for CBO. Unlike in standard Bayesian optimization, our acquisition function cannot be evaluated in closed form, so we show how the reparameterization trick can be used to apply gradient-based optimizers. The resulting practical implementation of MCBO compares favorably with state-of-the-art approaches empirically.
Bayesian Optimization (BO) is a well-studied hyperparameter tuning technique that is more efficient than grid search for high-cost, high-parameter machine learning problems. Echocardiography is a ubiquitous modality for evaluating heart structure and function in cardiology. In this work, we use BO to optimize the architectural and training-related hyperparameters of a previously published deep fully convolutional neural network model for multi-structure segmentation in echocardiography. In a fair comparison, the resulting model outperforms this recent state-of-the-art on the annotated CAMUS dataset in both apical two- and four-chamber echo views. We report mean Dice overlaps of 0.95, 0.96, and 0.93 on left ventricular (LV) endocardium, LV epicardium, and left atrium respectively. We also observe significant improvement in derived clinical indices, including smaller median absolute errors for LV end-diastolic volume (4.9mL vs. 6.7), end-systolic volume (3.1mL vs. 5.2), and ejection fraction (2.6% vs. 3.7); and much tighter limits of agreement, which were already within inter-rater variability for non-contrast echo. These results demonstrate the benefits of BO for echocardiography segmentation over a recent state-of-the-art framework, although validation using large-scale independent clinical data is required.
Bayesian optimization (BO) algorithms form a class of surrogate-based heuristics, aimed at efficiently computing high-quality solutions for numerical black-box optimization problems. The BO pipeline is highly modular, with different design choices for the initial sampling strategy, the surrogate model, the acquisition function (AF), the solver used to optimize the AF, etc. We demonstrate in this work that a dynamic selection of the AF can benefit the BO design. More precisely, we show that already a na\"ive random forest regression model, built on top of exploratory landscape analysis features that are computed from the initial design points, suffices to recommend AFs that outperform any static choice, when considering performance over the classic BBOB benchmark suite for derivative-free numerical optimization methods on the COCO platform. Our work hence paves a way towards AutoML-assisted, on-the-fly BO designs that adjust their behavior on a run-by-run basis.
We consider the problem of global optimization with noisy zeroth order oracles - a well-motivated problem useful for various applications ranging from hyper-parameter tuning for deep learning to new material design. Existing work relies on Gaussian processes or other non-parametric family, which suffers from the curse of dimensionality. In this paper, we propose a new algorithm GO-UCB that leverages a parametric family of functions (e.g., neural networks) instead. Under a realizable assumption and a few other mild geometric conditions, we show that GO-UCB achieves a cumulative regret of \~O$(\sqrt{T})$ where $T$ is the time horizon. At the core of GO-UCB is a carefully designed uncertainty set over parameters based on gradients that allows optimistic exploration. Synthetic and real-world experiments illustrate GO-UCB works better than popular Bayesian optimization approaches, even if the model is misspecified.
Bayesian optimization~(BO) is often used for accelerator tuning due to its high sample efficiency. However, the computational scalability of training over large data-set can be problematic and the adoption of historical data in a computationally efficient way is not trivial. Here, we exploit a neural network model trained over historical data as a prior mean of BO for FRIB Front-End tuning.
Bayesian Optimization is a useful tool for experiment design. Unfortunately, the classical, sequential setting of Bayesian Optimization does not translate well into laboratory experiments, for instance battery design, where measurements may come from different sources and their evaluations may require significant waiting times. Multi-fidelity Bayesian Optimization addresses the setting with measurements from different sources. Asynchronous batch Bayesian Optimization provides a framework to select new experiments before the results of the prior experiments are revealed. This paper proposes an algorithm combining multi-fidelity and asynchronous batch methods. We empirically study the algorithm behavior, and show it can outperform single-fidelity batch methods and multi-fidelity sequential methods. As an application, we consider designing electrode materials for optimal performance in pouch cells using experiments with coin cells to approximate battery performance.
Bayesian optimization (BO) is increasingly employed in critical applications such as materials design and drug discovery. An increasingly popular strategy in BO is to forgo the sole reliance on high-fidelity data and instead use an ensemble of information sources which provide inexpensive low-fidelity data. The overall premise of this strategy is to reduce the overall sampling costs by querying inexpensive low-fidelity sources whose data are correlated with high-fidelity samples. Here, we propose a multi-fidelity cost-aware BO framework that dramatically outperforms the state-of-the-art technologies in terms of efficiency, consistency, and robustness. We demonstrate the advantages of our framework on analytic and engineering problems and argue that these benefits stem from our two main contributions: (1) we develop a novel acquisition function for multi-fidelity cost-aware BO that safeguards the convergence against the biases of low-fidelity data, and (2) we tailor a newly developed emulator for multi-fidelity BO which enables us to not only simultaneously learn from an ensemble of multi-fidelity datasets, but also identify the severely biased low-fidelity sources that should be excluded from BO.
Controller tuning based on black-box optimization allows to automatically tune performance-critical parameters w.r.t. mostly arbitrary high-level closed-loop control objectives. However, a comprehensive benchmark of different black-box optimizers for control engineering problems has not yet been conducted. Therefore, in this contribution, 11 different versions of Bayesian optimization (BO) are compared with seven metaheuristics and other baselines on a set of ten deterministic simulative single-objective tuning problems in control. Results indicate that deterministic noise, low multimodality, and substantial areas with infeasible parametrizations (crash constraints) characterize control engineering tuning problems. Therefore, a flexible method to handle crash constraints with BO is presented. A resulting increase in sample efficiency is shown in comparison to standard BO. Furthermore, benchmark results indicate that pattern search (PS) performs best on a budget of 25 d objective function evaluations and a problem dimensionality d of d = 2. Bayesian adaptive direct search, a combination of BO and PS, is shown to be most sample efficient for 3 <= d <= 5. Using these optimizers instead of random search increases controller performance by on average 6.6% and up to 16.1%.
Bayesian Optimization (BO) is a powerful, sample-efficient technique to optimize expensive-to-evaluate functions. Each of the BO components, such as the surrogate model, the acquisition function (AF), or the initial design, is subject to a wide range of design choices. Selecting the right components for a given optimization task is a challenging task, which can have significant impact on the quality of the obtained results. In this work, we initiate the analysis of which AF to favor for which optimization scenarios. To this end, we benchmark SMAC3 using Expected Improvement (EI) and Probability of Improvement (PI) as acquisition functions on the 24 BBOB functions of the COCO environment. We compare their results with those of schedules switching between AFs. One schedule aims to use EI's explorative behavior in the early optimization steps, and then switches to PI for a better exploitation in the final steps. We also compare this to a random schedule and round-robin selection of EI and PI. We observe that dynamic schedules oftentimes outperform any single static one. Our results suggest that a schedule that allocates the first 25 % of the optimization budget to EI and the last 75 % to PI is a reliable default. However, we also observe considerable performance differences for the 24 functions, suggesting that a per-instance allocation, possibly learned on the fly, could offer significant improvement over the state-of-the-art BO designs.
Gaussian processes (GPs) are the main surrogate functions used for sequential modelling such as Bayesian Optimization and Active Learning. Their drawbacks are poor scaling with data and the need to run an optimization loop when using a non-Gaussian likelihood. In this paper, we focus on `fantasizing' batch acquisition functions that need the ability to condition on new fantasized data computationally efficiently. By using a sparse Dual GP parameterization, we gain linear scaling with batch size as well as one-step updates for non-Gaussian likelihoods, thus extending sparse models to greedy batch fantasizing acquisition functions.
The optimization of high-dimensional black-box functions is a challenging problem. When a low-dimensional linear embedding structure can be assumed, existing Bayesian optimization (BO) methods often transform the original problem into optimization in a low-dimensional space. They exploit the low-dimensional structure and reduce the computational burden. However, we reveal that this approach could be limited or inefficient in exploring the high-dimensional space mainly due to the biased reconstruction of the high-dimensional queries from the low-dimensional queries. In this paper, we investigate a simple alternative approach: tackling the problem in the original high-dimensional space using the information from the learned low-dimensional structure. We provide a theoretical analysis of the exploration ability. Furthermore, we show that our method is applicable to batch optimization problems with thousands of dimensions without any computational difficulty. We demonstrate the effectiveness of our method on high-dimensional benchmarks and a real-world function.
The key to Black-Box Optimization is to efficiently search through input regions with potentially widely-varying numerical properties, to achieve low-regret descent and fast progress toward the optima. Monte Carlo Tree Search (MCTS) methods have recently been introduced to improve Bayesian optimization by computing better partitioning of the search space that balances exploration and exploitation. Extending this promising framework, we study how to further integrate sample-based descent for faster optimization. We design novel ways of expanding Monte Carlo search trees, with new descent methods at vertices that incorporate stochastic search and Gaussian Processes. We propose the corresponding rules for balancing progress and uncertainty, branch selection, tree expansion, and backpropagation. The designed search process puts more emphasis on sampling for faster descent and uses localized Gaussian Processes as auxiliary metrics for both exploitation and exploration. We show empirically that the proposed algorithms can outperform state-of-the-art methods on many challenging benchmark problems.
The Adaptive Large Neighborhood Search (ALNS) algorithm has shown considerable success in solving combinatorial optimization problems (COPs). Nonetheless, the performance of ALNS relies on the proper configuration of its selection and acceptance parameters, which is known to be a complex and resource-intensive task. To address this, we introduce a Deep Reinforcement Learning (DRL) based approach called DR-ALNS that selects operators, adjusts parameters, and controls the acceptance criterion throughout the search. The proposed method aims to learn, based on the state of the search, to configure ALNS for the next iteration to yield more effective solutions for the given optimization problem. We evaluate the proposed method on an orienteering problem with stochastic weights and time windows, as presented in an IJCAI competition. The results show that our approach outperforms vanilla ALNS, ALNS tuned with Bayesian optimization, and two state-of-the-art DRL approaches that were the winning methods of the competition, achieving this with significantly fewer training observations. Furthermore, we demonstrate several good properties of the proposed DR-ALNS method: it is easily adapted to solve different routing problems, its learned policies perform consistently well across various instance sizes, and these policies can be directly applied to different problem variants.
Bayesian optimization (BO) has demonstrated potential for optimizing control performance in data-limited settings, especially for systems with unknown dynamics or unmodeled performance objectives. The BO algorithm efficiently trades-off exploration and exploitation by leveraging uncertainty estimates using surrogate models. These surrogates are usually learned using data collected from the target dynamical system to be optimized. Intuitively, the convergence rate of BO is better for surrogate models that can accurately predict the target system performance. In classical BO, initial surrogate models are constructed using very limited data points, and therefore rarely yield accurate predictions of system performance. In this paper, we propose the use of meta-learning to generate an initial surrogate model based on data collected from performance optimization tasks performed on a variety of systems that are different to the target system. To this end, we employ deep kernel networks (DKNs) which are simple to train and which comprise encoded Gaussian process models that integrate seamlessly with classical BO. The effectiveness of our proposed DKN-BO approach for speeding up control system performance optimization is demonstrated using a well-studied nonlinear system with unknown dynamics and an unmodeled performance function.
New manufacturing techniques such as 3D printing have recently enabled the creation of previously infeasible chemical reactor designs. Optimizing the geometry of the next generation of chemical reactors is important to understand the underlying physics and to ensure reactor feasibility in the real world. This optimization problem is computationally expensive, nonlinear, and derivative-free making it challenging to solve. In this work, we apply deep Gaussian processes (DGPs) to model multi-fidelity coiled-tube reactor simulations in a Bayesian optimization setting. By applying a multi-fidelity Bayesian optimization method, the search space of reactor geometries is explored through an amalgam of different fidelity simulations which are chosen based on prediction uncertainty and simulation cost, maximizing the use of computational budget. The use of DGPs provides an end-to-end model for five discrete mesh fidelities, enabling less computational effort to gain good solutions during optimization. The accuracy of simulations for these five fidelities is determined against experimental data obtained from a 3D printed reactor configuration, providing insights into appropriate hyper-parameters. We hope this work provides interesting insight into the practical use of DGP-based multi-fidelity Bayesian optimization for engineering discovery.
Network slicing achieves cost-efficient slice customization to support heterogeneous applications and services. Configuring cross-domain resources to end-to-end slices based on service-level agreements, however, is challenging, due to the complicated underlying correlations and the simulation-to-reality discrepancy between simulators and real networks. In this paper, we propose Atlas, an online network slicing system, which automates the service configuration of slices via safe and sample-efficient learn-to-configure approaches in three interrelated stages. First, we design a learning-based simulator to reduce the sim-to-real discrepancy, which is accomplished by a new parameter searching method based on Bayesian optimization. Second, we offline train the policy in the augmented simulator via a novel offline algorithm with a Bayesian neural network and parallel Thompson sampling. Third, we online learn the policy in real networks with a novel online algorithm with safe exploration and Gaussian process regression. We implement Atlas on an end-to-end network prototype based on OpenAirInterface RAN, OpenDayLight SDN transport, OpenAir-CN core network, and Docker-based edge server. Experimental results show that, compared to state-of-the-art solutions, Atlas achieves 63.9% and 85.7% regret reduction on resource usage and slice quality of experience during the online learning stage, respectively.
Explaining a classification result produced by an image- and video-classification model is one of the important but challenging issues in computer vision. Many methods have been proposed for producing heat-map--based explanations for this purpose, including ones based on the white-box approach that uses the internal information of a model (e.g., LRP, Grad-CAM, and Grad-CAM++) and ones based on the black-box approach that does not use any internal information (e.g., LIME, SHAP, and RISE). We propose a new black-box method BOREx (Bayesian Optimization for Refinement of visual model Explanation) to refine a heat map produced by any method. Our observation is that a heat-map--based explanation can be seen as a prior for an explanation method based on Bayesian optimization. Based on this observation, BOREx conducts Gaussian process regression (GPR) to estimate the saliency of each pixel in a given image starting from the one produced by another explanation method. Our experiments statistically demonstrate that the refinement by BOREx improves low-quality heat maps for image- and video-classification results.
We propose a novel framework for optimizing antenna parameter settings in a heterogeneous cellular network. We formulate an optimization problem for both coverage and capacity - in both the downlink (DL) and uplink (UL) - which configures the tilt angle, vertical half-power beamwidth (HPBW), and horizontal HPBW of each cell's antenna array across the network. The novel data-driven framework proposed for this non-convex problem, inspired by Bayesian optimization (BO) and differential evolution algorithms, is sample-efficient and converges quickly, while being scalable to large networks. By jointly optimizing DL and UL performance, we take into account the different signal power and interference characteristics of these two links, allowing a graceful trade-off between coverage and capacity in each one. Our experiments on a state-of-the-art 5G NR cellular system-level simulator developed by AT&T Labs show that the proposed algorithm consistently and significantly outperforms the 3GPP default settings, random search, and conventional BO. In one realistic setting, and compared to conventional BO, our approach increases the average sum-log-rate by over 60% while decreasing the outage probability by over 80%. Compared to the 3GPP default settings, the gains from our approach are considerably larger. The results also indicate that the practically important combination of DL throughput and UL coverage can be greatly improved by joint UL-DL optimization.
The tuning of fused filament fabrication parameters is notoriously challenging. We propose an autonomous data-driven method to select parameters based on in situ measurements. We use a laser sensor to evaluate the surface roughness of a printed part. We then correlate the roughness to the mechanical properties of the part, and show how print quality affects mechanical performance. Finally, we use Bayesian optimization to search for optimal print parameters. We demonstrate our method by printing liquid crystal polymer samples, and successfully find parameters that produce high-performance prints and maximize the manufacturing process efficiency.
Bayesian optimization (BO) is a powerful framework for optimizing black-box, expensive-to-evaluate functions. Over the past decade, many algorithms have been proposed to integrate cheaper, lower-fidelity approximations of the objective function into the optimization process, with the goal of converging towards the global optimum at a reduced cost. This task is generally referred to as multi-fidelity Bayesian optimization (MFBO). However, MFBO algorithms can lead to higher optimization costs than their vanilla BO counterparts, especially when the low-fidelity sources are poor approximations of the objective function, therefore defeating their purpose. To address this issue, we propose rMFBO (robust MFBO), a methodology to make any GP-based MFBO scheme robust to the addition of unreliable information sources. rMFBO comes with a theoretical guarantee that its performance can be bound to its vanilla BO analog, with high controllable probability. We demonstrate the effectiveness of the proposed methodology on a number of numerical benchmarks, outperforming earlier MFBO methods on unreliable sources. We expect rMFBO to be particularly useful to reliably include human experts with varying knowledge within BO processes.