Bayesian Optimization is a very effective tool for optimizing expensive black-box functions. Inspired by applications developing and characterizing reaction chemistry using droplet microfluidic reactors, we consider a novel setting where the expense of evaluating the function can increase significantly when making large input changes between iterations. We further assume we are working asynchronously, meaning we have to select new queries before evaluating previous experiments. This paper investigates the problem and introduces 'Sequential Bayesian Optimization via Adaptive Connecting Samples' (SnAKe), which provides a solution by considering large batches of queries and preemptively building optimization paths that minimize input costs. We investigate some convergence properties and empirically show that the algorithm is able to achieve regret similar to classical Bayesian Optimization algorithms in both synchronous and asynchronous settings, while reducing input costs significantly. We show the method is robust to the choice of its single hyper-parameter and provide a parameter-free alternative.
The framework of Simulation-to-real learning, i.e, learning policies in simulation and transferring those policies to the real world is one of the most promising approaches towards data-efficient learning in robotics. However, due to the inevitable reality gap between the simulation and the real world, a policy learned in the simulation may not always generate a safe behaviour on the real robot. As a result, during adaptation of the policy in the real world, the robot may damage itself or cause harm to its surroundings. In this work, we introduce a novel learning algorithm called SafeAPT that leverages a diverse repertoire of policies evolved in the simulation and transfers the most promising safe policy to the real robot through episodic interaction. To achieve this, SafeAPT iteratively learns a probabilistic reward model as well as a safety model using real-world observations combined with simulated experiences as priors. Then, it performs Bayesian optimization on the repertoire with the reward model while maintaining the specified safety constraint using the safety model. SafeAPT allows a robot to adapt to a wide range of goals safely with the same repertoire of policies evolved in the simulation. We compare SafeAPT with several baselines, both in simulated and real robotic experiments and show that SafeAPT finds high-performance policies within a few minutes in the real world while minimizing safety violations during the interactions.
Bayesian optimization over the latent spaces of deep autoencoder models (DAEs) has recently emerged as a promising new approach for optimizing challenging black-box functions over structured, discrete, hard-to-enumerate search spaces (e.g., molecules). Here the DAE dramatically simplifies the search space by mapping inputs into a continuous latent space where familiar Bayesian optimization tools can be more readily applied. Despite this simplification, the latent space typically remains high-dimensional. Thus, even with a well-suited latent space, these approaches do not necessarily provide a complete solution, but may rather shift the structured optimization problem to a high-dimensional one. In this paper, we propose LOL-BO, which adapts the notion of trust regions explored in recent work on high-dimensional Bayesian optimization to the structured setting. By reformulating the encoder to function as both an encoder for the DAE globally and as a deep kernel for the surrogate model within a trust region, we better align the notion of local optimization in the latent space with local optimization in the input space. LOL-BO achieves as much as 20 times improvement over state-of-the-art latent space Bayesian optimization methods across six real-world benchmarks, demonstrating that improvement in optimization strategies is as important as developing better DAE models.
We consider Bayesian optimization of the output of a network of functions, where each function takes as input the output of its parent nodes, and where the network takes significant time to evaluate. Such problems arise, for example, in reinforcement learning, engineering design, and manufacturing. While the standard Bayesian optimization approach observes only the final output, our approach delivers greater query efficiency by leveraging information that the former ignores: intermediate output within the network. This is achieved by modeling the nodes of the network using Gaussian processes and choosing the points to evaluate using, as our acquisition function, the expected improvement computed with respect to the implied posterior on the objective. Although the non-Gaussian nature of this posterior prevents computing our acquisition function in closed form, we show that it can be efficiently maximized via sample average approximation. In addition, we prove that our method is asymptotically consistent, meaning that it finds a globally optimal solution as the number of evaluations grows to infinity, thus generalizing previously known convergence results for the expected improvement. Notably, this holds even though our method might not evaluate the domain densely, instead leveraging problem structure to leave regions unexplored. Finally, we show that our approach dramatically outperforms standard Bayesian optimization methods in several synthetic and real-world problems.
In the pursuit of efficient optimization of expensive-to-evaluate systems, this paper investigates a novel approach to Bayesian multi-objective and multi-fidelity (MOMF) optimization. Traditional optimization methods, while effective, often encounter prohibitively high costs in multi-dimensional optimizations of one or more objectives. Multi-fidelity approaches offer potential remedies by utilizing multiple, less costly information sources, such as low-resolution simulations. However, integrating these two strategies presents a significant challenge. We suggest the innovative use of a trust metric to support simultaneous optimization of multiple objectives and data sources. Our method modifies a multi-objective optimization policy to incorporate the trust gain per evaluation cost as one objective in a Pareto optimization problem, enabling simultaneous MOMF at lower costs. We present and compare two MOMF optimization methods: a holistic approach selecting both the input parameters and the trust parameter jointly, and a sequential approach for benchmarking. Through benchmarks on synthetic test functions, our approach is shown to yield significant cost reductions - up to an order of magnitude compared to pure multi-objective optimization. Furthermore, we find that joint optimization of the trust and objective domains outperforms addressing them in sequential manner. We validate our results using the use case of optimizing laser-plasma acceleration simulations, demonstrating our method's potential in Pareto optimization of high-cost black-box functions. Implementing these methods in existing Bayesian frameworks is simple, and they can be readily extended to batch optimization. With their capability to handle various continuous or discrete fidelity dimensions, our techniques offer broad applicability in solving simulation problems in fields such as plasma physics and fluid dynamics.
Bayesian optimization involves "inner optimization" over a new-data acquisition criterion which is non-convex/highly multi-modal, may be non-differentiable, or may otherwise thwart local numerical optimizers. In such cases it is common to replace continuous search with a discrete one over random candidates. Here we propose using candidates based on a Delaunay triangulation of the existing input design. We detail the construction of these "tricands" and demonstrate empirically how they outperform both numerically optimized acquisitions and random candidate-based alternatives, and are well-suited for hybrid schemes, on benchmark synthetic and real simulation experiments.
Optimizing expensive to evaluate black-box functions over an input space consisting of all permutations of d objects is an important problem with many real-world applications. For example, placement of functional blocks in hardware design to optimize performance via simulations. The overall goal is to minimize the number of function evaluations to find high-performing permutations. The key challenge in solving this problem using the Bayesian optimization (BO) framework is to trade-off the complexity of statistical model and tractability of acquisition function optimization. In this paper, we propose and evaluate two algorithms for BO over Permutation Spaces (BOPS). First, BOPS-T employs Gaussian process (GP) surrogate model with Kendall kernels and a Tractable acquisition function optimization approach based on Thompson sampling to select the sequence of permutations for evaluation. Second, BOPS-H employs GP surrogate model with Mallow kernels and a Heuristic search approach to optimize expected improvement acquisition function. We theoretically analyze the performance of BOPS-T to show that their regret grows sub-linearly. Our experiments on multiple synthetic and real-world benchmarks show that both BOPS-T and BOPS-H perform better than the state-of-the-art BO algorithm for combinatorial spaces. To drive future research on this important problem, we make new resources and real-world benchmarks available to the community.
Finding optimal parameter configurations for tunable GPU kernels is a non-trivial exercise for large search spaces, even when automated. This poses an optimization task on a non-convex search space, using an expensive to evaluate function with unknown derivative. These characteristics make a good candidate for Bayesian Optimization, which has not been applied to this problem before. However, the application of Bayesian Optimization to this problem is challenging. We demonstrate how to deal with the rough, discrete, constrained search spaces, containing invalid configurations. We introduce a novel contextual variance exploration factor, as well as new acquisition functions with improved scalability, combined with an informed acquisition function selection mechanism. By comparing the performance of our Bayesian Optimization implementation on various test cases to the existing search strategies in Kernel Tuner, as well as other Bayesian Optimization implementations, we demonstrate that our search strategies generalize well and consistently outperform other search strategies by a wide margin.
Automated hyperparameter optimization (HPO) has gained great popularity and is an important ingredient of most automated machine learning frameworks. The process of designing HPO algorithms, however, is still an unsystematic and manual process: Limitations of prior work are identified and the improvements proposed are -- even though guided by expert knowledge -- still somewhat arbitrary. This rarely allows for gaining a holistic understanding of which algorithmic components are driving performance, and carries the risk of overlooking good algorithmic design choices. We present a principled approach to automated benchmark-driven algorithm design applied to multifidelity HPO (MF-HPO): First, we formalize a rich space of MF-HPO candidates that includes, but is not limited to common HPO algorithms, and then present a configurable framework covering this space. To find the best candidate automatically and systematically, we follow a programming-by-optimization approach and search over the space of algorithm candidates via Bayesian optimization. We challenge whether the found design choices are necessary or could be replaced by more naive and simpler ones by performing an ablation analysis. We observe that using a relatively simple configuration, in some ways simpler than established methods, performs very well as long as some critical configuration parameters have the right value.
An essential task of Automated Machine Learning (AutoML) is the problem of automatically finding the pipeline with the best generalization performance on a given dataset. This problem has been addressed with sophisticated black-box optimization techniques such as Bayesian Optimization, Grammar-Based Genetic Algorithms, and tree search algorithms. Most of the current approaches are motivated by the assumption that optimizing the components of a pipeline in isolation may yield sub-optimal results. We present Naive AutoML, an approach that does precisely this: It optimizes the different algorithms of a pre-defined pipeline scheme in isolation. The finally returned pipeline is obtained by just taking the best algorithm of each slot. The isolated optimization leads to substantially reduced search spaces, and, surprisingly, this approach yields comparable and sometimes even better performance than current state-of-the-art optimizers.
The task of hyper-parameter optimization (HPO) is burdened with heavy computational costs due to the intractability of optimizing both a model's weights and its hyper-parameters simultaneously. In this work, we introduce a new class of HPO method and explore how the low-rank factorization of the convolutional weights of intermediate layers of a convolutional neural network can be used to define an analytical response surface for optimizing hyper-parameters, using only training data. We quantify how this surface behaves as a surrogate to model performance and can be solved using a trust-region search algorithm, which we call autoHyper. The algorithm outperforms state-of-the-art such as Bayesian Optimization and generalizes across model, optimizer, and dataset selection. Our code can be found at \url{https://github.com/MathieuTuli/autoHyper}.
This paper presents the data-driven techniques and methodologies used to predict the remaining useful life (RUL) of a fleet of aircraft engines that can suffer failures of diverse nature. The solution presented is based on two Deep Convolutional Neural Networks (DCNN) stacked in two levels. The first DCNN is used to extract a low-dimensional feature vector using the normalized raw data as input. The second DCNN ingests a list of vectors taken from the former DCNN and estimates the RUL. Model selection was carried out by means of Bayesian optimization using a repeated random subsampling validation approach. The proposed methodology was ranked in the third place of the 2021 PHM Conference Data Challenge.
Bayesian optimization is a powerful paradigm to optimize black-box functions based on scarce and noisy data. Its data efficiency can be further improved by transfer learning from related tasks. While recent transfer models meta-learn a prior based on large amount of data, in the low-data regime methods that exploit the closed-form posterior of Gaussian processes (GPs) have an advantage. In this setting, several analytically tractable transfer-model posteriors have been proposed, but the relative advantages of these methods are not well understood. In this paper, we provide a unified view on hierarchical GP models for transfer learning, which allows us to analyze the relationship between methods. As part of the analysis, we develop a novel closed-form boosted GP transfer model that fits between existing approaches in terms of complexity. We evaluate the performance of the different approaches in large-scale experiments and highlight strengths and weaknesses of the different transfer-learning methods.
Bayesian optimization (BO) with Gaussian processes (GP) as surrogate models is widely used to optimize analytically unknown and expensive-to-evaluate functions. In this paper, we propose Prior-mean-RObust Bayesian Optimization (PROBO) that outperforms classical BO on specific problems. First, we study the effect of the Gaussian processes' prior specifications on classical BO's convergence. We find the prior's mean parameters to have the highest influence on convergence among all prior components. In response to this result, we introduce PROBO as a generalization of BO that aims at rendering the method more robust towards prior mean parameter misspecification. This is achieved by explicitly accounting for GP imprecision via a prior near-ignorance model. At the heart of this is a novel acquisition function, the generalized lower confidence bound (GLCB). We test our approach against classical BO on a real-world problem from material science and observe PROBO to converge faster. Further experiments on multimodal and wiggly target functions confirm the superiority of our method.
Bayesian optimization (BO) is a sample-efficient approach to optimizing costly-to-evaluate black-box functions. Most BO methods ignore how evaluation costs may vary over the optimization domain. However, these costs can be highly heterogeneous and are often unknown in advance. This occurs in many practical settings, such as hyperparameter tuning of machine learning algorithms or physics-based simulation optimization. Moreover, those few existing methods that acknowledge cost heterogeneity do not naturally accommodate a budget constraint on the total evaluation cost. This combination of unknown costs and a budget constraint introduces a new dimension to the exploration-exploitation trade-off, where learning about the cost incurs the cost itself. Existing methods do not reason about the various trade-offs of this problem in a principled way, leading often to poor performance. We formalize this claim by proving that the expected improvement and the expected improvement per unit of cost, arguably the two most widely used acquisition functions in practice, can be arbitrarily inferior with respect to the optimal non-myopic policy. To overcome the shortcomings of existing approaches, we propose the budgeted multi-step expected improvement, a non-myopic acquisition function that generalizes classical expected improvement to the setting of heterogeneous and unknown evaluation costs. Finally, we show that our acquisition function outperforms existing methods in a variety of synthetic and real problems.
Automated hyperparameter optimization (HPO) can support practitioners to obtain peak performance in machine learning models. However, there is often a lack of valuable insights into the effects of different hyperparameters on the final model performance. This lack of explainability makes it difficult to trust and understand the automated HPO process and its results. We suggest using interpretable machine learning (IML) to gain insights from the experimental data obtained during HPO with Bayesian optimization (BO). BO tends to focus on promising regions with potential high-performance configurations and thus induces a sampling bias. Hence, many IML techniques, such as the partial dependence plot (PDP), carry the risk of generating biased interpretations. By leveraging the posterior uncertainty of the BO surrogate model, we introduce a variant of the PDP with estimated confidence bands. We propose to partition the hyperparameter space to obtain more confident and reliable PDPs in relevant sub-regions. In an experimental study, we provide quantitative evidence for the increased quality of the PDPs within sub-regions.
Many black-box optimization tasks arising in high-stakes applications require risk-averse decisions. The standard Bayesian optimization (BO) paradigm, however, optimizes the expected value only. We generalize BO to trade mean and input-dependent variance of the objective, both of which we assume to be unknown a priori. In particular, we propose a novel risk-averse heteroscedastic Bayesian optimization algorithm (RAHBO) that aims to identify a solution with high return and low noise variance, while learning the noise distribution on the fly. To this end, we model both expectation and variance as (unknown) RKHS functions, and propose a novel risk-aware acquisition function. We bound the regret for our approach and provide a robust rule to report the final decision point for applications where only a single solution must be identified. We demonstrate the effectiveness of RAHBO on synthetic benchmark functions and hyperparameter tuning tasks.
While Weighted Lasso sparse regression has appealing statistical guarantees that would entail a major real-world impact in finance, genomics, and brain imaging applications, it is typically scarcely adopted due to its complex high-dimensional space composed by thousands of hyperparameters. On the other hand, the latest progress with high-dimensional hyperparameter optimization (HD-HPO) methods for black-box functions demonstrates that high-dimensional applications can indeed be efficiently optimized. Despite this initial success, HD-HPO approaches are mostly applied to synthetic problems with a moderate number of dimensions, which limits its impact in scientific and engineering applications. We propose LassoBench, the first benchmark suite tailored for Weighted Lasso regression. LassoBench consists of benchmarks for both well-controlled synthetic setups (number of samples, noise level, ambient and effective dimensionalities, and multiple fidelities) and real-world datasets, which enables the use of many flavors of HPO algorithms to be studied and extended to the high-dimensional Lasso setting. We evaluate 6 state-of-the-art HPO methods and 3 Lasso baselines, and demonstrate that Bayesian optimization and evolutionary strategies can improve over the methods commonly used for sparse regression while highlighting limitations of these frameworks in very high-dimensional and noisy settings.
Bayesian optimization is a data-efficient technique which can be used for control parameter tuning, parametric policy adaptation, and structure design in robotics. Many of these problems require optimization of functions defined on non-Euclidean domains like spheres, rotation groups, or spaces of positive-definite matrices. To do so, one must place a Gaussian process prior, or equivalently define a kernel, on the space of interest. Effective kernels typically reflect the geometry of the spaces they are defined on, but designing them is generally non-trivial. Recent work on the Riemannian Mat\'ern kernels, based on stochastic partial differential equations and spectral theory of the Laplace-Beltrami operator, offers promising avenues towards constructing such geometry-aware kernels. In this paper, we study techniques for implementing these kernels on manifolds of interest in robotics, demonstrate their performance on a set of artificial benchmark functions, and illustrate geometry-aware Bayesian optimization for a variety of robotic applications, covering orientation control, manipulability optimization, and motion planning, while showing its improved performance.
We consider the problem of optimizing combinatorial spaces (e.g., sequences, trees, and graphs) using expensive black-box function evaluations. For example, optimizing molecules for drug design using physical lab experiments. Bayesian optimization (BO) is an efficient framework for solving such problems by intelligently selecting the inputs with high utility guided by a learned surrogate model. A recent BO approach for combinatorial spaces is through a reduction to BO over continuous spaces by learning a latent representation of structures using deep generative models (DGMs). The selected input from the continuous space is decoded into a discrete structure for performing function evaluation. However, the surrogate model over the latent space only uses the information learned by the DGM, which may not have the desired inductive bias to approximate the target black-box function. To overcome this drawback, this paper proposes a principled approach referred as LADDER. The key idea is to define a novel structure-coupled kernel that explicitly integrates the structural information from decoded structures with the learned latent space representation for better surrogate modeling. Our experiments on real-world benchmarks show that LADDER significantly improves over the BO over latent space method, and performs better or similar to state-of-the-art methods.