A typical assumption in supervised machine learning is that the train (source) and test (target) datasets follow completely the same distribution. This assumption is, however, often violated in uncertain real-world applications, which motivates the study of learning under covariate shift. In this setting, the naive use of adaptive hyperparameter optimization methods such as Bayesian optimization does not work as desired since it does not address the distributional shift among different datasets. In this work, we consider a novel hyperparameter optimization problem under the multi-source covariate shift whose goal is to find the optimal hyperparameters for a target task of interest using only unlabeled data in a target task and labeled data in multiple source tasks. To conduct efficient hyperparameter optimization for the target task, it is essential to estimate the target objective using only the available information. To this end, we construct the variance reduced estimator that unbiasedly approximates the target objective with a desirable variance property. Building on the proposed estimator, we provide a general and tractable hyperparameter optimization procedure, which works preferably in our setting with a no-regret guarantee. The experiments demonstrate that the proposed framework broadens the applications of automated hyperparameter optimization.
In recent years, surrogate models have been successfully used in likelihood-free inference to decrease the number of simulator evaluations. The current state-of-the-art performance for this task has been achieved by Bayesian Optimization with Gaussian Processes (GPs). While this combination works well for unimodal target distributions, it is restricting the flexibility and applicability of Bayesian Optimization for accelerating likelihood-free inference more generally. We address this problem by proposing a Deep Gaussian Process (DGP) surrogate model that can handle more irregularly behaved target distributions. Our experiments show how DGPs can outperform GPs on objective functions with multimodal distributions and maintain a comparable performance in unimodal cases. This confirms that DGPs as surrogate models can extend the applicability of Bayesian Optimization for likelihood-free inference (BOLFI), while adding computational overhead that remains negligible for computationally intensive simulators.
The multi-level, multi-disciplinary and multi-fidelity optimization framework developed at Bombardier Aviation has shown great results to explore efficient and competitive aircraft configurations. This optimization framework has been developed within the Isight software, the latter offers a set of ready-to-use optimizers. Unfortunately, the computational effort required by the Isight optimizers can be prohibitive with respect to the requirements of an industrial context. In this paper, a constrained Bayesian optimization optimizer, namely the super efficient global optimization with mixture of experts, is used to reduce the optimization computational effort. The obtained results showed significant improvements compared to two of the popular Isight optimizers. The capabilities of the tested constrained Bayesian optimization solver are demonstrated on Bombardier research aircraft configuration study cases.
We propose a novel Bayesian method to solve the maximization of a time-dependent expensive-to-evaluate oracle. We are interested in the decision that maximizes the oracle at a finite time horizon, when relatively few noisy evaluations can be performed before the horizon. Our recursive, two-step lookahead expected payoff ($\texttt{r2LEY}$) acquisition function makes nonmyopic decisions at every stage by maximizing the estimated expected value of the oracle at the horizon. $\texttt{r2LEY}$ circumvents the evaluation of the expensive multistep (more than two steps) lookahead acquisition function by recursively optimizing a two-step lookahead acquisition function at every stage; unbiased estimators of this latter function and its gradient are utilized for efficient optimization. $\texttt{r2LEY}$ is shown to exhibit natural exploration properties far from the time horizon, enabling accurate emulation of the oracle, which is exploited in the final decision made at the horizon. To demonstrate the utility of $\texttt{r2LEY}$, we compare it with time-dependent extensions of popular myopic acquisition functions via both synthetic and real-world datasets.
We address uncertainty quantification for Gaussian processes (GPs) under misspecified priors, with an eye towards Bayesian Optimization (BO). GPs are widely used in BO because they easily enable exploration based on posterior uncertainty bands. However, this convenience comes at the cost of robustness: a typical function encountered in practice is unlikely to have been drawn from the data scientist's prior, in which case uncertainty estimates can be misleading, and the resulting exploration can be suboptimal. We present a frequentist approach to GP/BO uncertainty quantification. We utilize the GP framework as a working model, but do not assume correctness of the prior. We instead construct a confidence sequence (CS) for the unknown function using martingale techniques. There is a necessary cost to achieving robustness: if the prior was correct, posterior GP bands are narrower than our CS. Nevertheless, when the prior is wrong, our CS is statistically valid and empirically outperforms standard GP methods, in terms of both coverage and utility for BO. Additionally, we demonstrate that powered likelihoods provide robustness against model misspecification.
Automated Machine Learning (AutoML) systems have been shown to efficiently build good models for new datasets. However, it is often not clear how well they can adapt when the data evolves over time. The main goal of this study is to understand the effect of data stream challenges such as concept drift on the performance of AutoML methods, and which adaptation strategies can be employed to make them more robust. To that end, we propose 6 concept drift adaptation strategies and evaluate their effectiveness on different AutoML approaches. We do this for a variety of AutoML approaches for building machine learning pipelines, including those that leverage Bayesian optimization, genetic programming, and random search with automated stacking. These are evaluated empirically on real-world and synthetic data streams with different types of concept drift. Based on this analysis, we propose ways to develop more sophisticated and robust AutoML techniques.
In many real-world scenarios, decision makers seek to efficiently optimize multiple competing objectives in a sample-efficient fashion. Multi-objective Bayesian optimization (BO) is a common approach, but many of the best-performing acquisition functions do not have known analytic gradients and suffer from high computational overhead. We leverage recent advances in programming models and hardware acceleration for multi-objective BO using Expected Hypervolume Improvement (EHVI)---an algorithm notorious for its high computational complexity. We derive a novel formulation of q-Expected Hypervolume Improvement (qEHVI), an acquisition function that extends EHVI to the parallel, constrained evaluation setting. qEHVI is an exact computation of the joint EHVI of q new candidate points (up to Monte-Carlo (MC) integration error). Whereas previous EHVI formulations rely on gradient-free acquisition optimization or approximated gradients, we compute exact gradients of the MC estimator via auto-differentiation, thereby enabling efficient and effective optimization using first-order and quasi-second-order methods. Our empirical evaluation demonstrates that qEHVI is computationally tractable in many practical scenarios and outperforms state-of-the-art multi-objective BO algorithms at a fraction of their wall time.
Given the increasing importance of machine learning (ML) in our lives, several algorithmic fairness techniques have been proposed to mitigate biases in the outcomes of the ML models. However, most of these techniques are specialized to cater to a single family of ML models and a specific definition of fairness, limiting their adaptibility in practice. We introduce a general constrained Bayesian optimization (BO) framework to optimize the performance of any ML model while enforcing one or multiple fairness constraints. BO is a model-agnostic optimization method that has been successfully applied to automatically tune the hyperparameters of ML models. We apply BO with fairness constraints to a range of popular models, including random forests, gradient boosting, and neural networks, showing that we can obtain accurate and fair solutions by acting solely on the hyperparameters. We also show empirically that our approach is competitive with specialized techniques that enforce model-specific fairness constraints, and outperforms preprocessing methods that learn fair representations of the input data. Moreover, our method can be used in synergy with such specialized fairness techniques to tune their hyperparameters. Finally, we study the relationship between fairness and the hyperparameters selected by BO. We observe a correlation between regularization and unbiased models, explaining why acting on the hyperparameters leads to ML models that generalize well and are fair.
Identifying damage of structural systems is typically characterized as an inverse problem which might be ill-conditioned due to aleatory and epistemic uncertainties induced by measurement noise and modeling error. Sparse representation can be used to perform inverse analysis for the case of sparse damage. In this paper, we propose a novel two-stage sensitivity analysis-based framework for both model updating and sparse damage identification. Specifically, an $\ell_2$ Bayesian learning method is firstly developed for updating the intact model and uncertainty quantification so as to set forward a baseline for damage detection. A sparse representation pipeline built on a quasi-$\ell_0$ method, e.g., Sequential Threshold Least Squares (STLS) regression, is then presented for damage localization and quantification. Additionally, Bayesian optimization together with cross validation is developed to heuristically learn hyperparameters from data, which saves the computational cost of hyperparameter tuning and produces more reliable identification result. The proposed framework is verified by three examples, including a 10-story shear-type building, a complex truss structure, and a shake table test of an eight-story steel frame. Results show that the proposed approach is capable of both localizing and quantifying structural damage with high accuracy.
Single-objective black box optimization (also known as zeroth-order optimization) is the process of minimizing a scalar objective $f(x)$, given evaluations at adaptively chosen inputs $x$. In this paper, we consider multi-objective optimization, where $f(x)$ outputs a vector of possibly competing objectives and the goal is to converge to the Pareto frontier. Quantitatively, we wish to maximize the standard hypervolume indicator metric, which measures the dominated hypervolume of the entire set of chosen inputs. In this paper, we introduce a novel scalarization function, which we term the hypervolume scalarization, and show that drawing random scalarizations from an appropriately chosen distribution can be used to efficiently approximate the hypervolume indicator metric. We utilize this connection to show that Bayesian optimization with our scalarization via common acquisition functions, such as Thompson Sampling or Upper Confidence Bound, provably converges to the whole Pareto frontier by deriving tight hypervolume regret bounds on the order of $\widetilde{O}(\sqrt{T})$. Furthermore, we highlight the general utility of our scalarization framework by showing that any provably convergent single-objective optimization process can be effortlessly converted to a multi-objective optimization process with provable convergence guarantees.
Most existing black-box optimization methods assume that all variables in the system being optimized have equal cost and can change freely at each iteration. However, in many real world systems, inputs are passed through a sequence of different operations or modules, making variables in earlier stages of processing more costly to update. Such structure imposes a cost on switching variables in early parts of a data processing pipeline. In this work, we propose a new algorithm for switch cost-aware optimization called Lazy Modular Bayesian Optimization (LaMBO). This method efficiently identifies the global optimum while minimizing cost through a passive change of variables in early modules. The method is theoretical grounded and achieves vanishing regret when augmented with switching cost. We apply LaMBO to multiple synthetic functions and a three-stage image segmentation pipeline used in a neuroscience application, where we obtain promising improvements over prevailing cost-aware Bayesian optimization algorithms. Our results demonstrate that LaMBO is an effective strategy for black-box optimization that is capable of minimizing switching costs in modular systems.
Deep learning techniques play an increasingly important role in industrial and research environments due to their outstanding results. However, the large number of hyper-parameters to be set may lead to errors if they are set manually. The state-of-the-art hyper-parameters tuning methods are grid search, random search, and Bayesian Optimization. The first two methods are expensive because they try, respectively, all possible combinations and random combinations of hyper-parameters. Bayesian Optimization, instead, builds a surrogate model of the objective function, quantifies the uncertainty in the surrogate using Gaussian Process Regression and uses an acquisition function to decide where to sample the new set of hyper-parameters. This work faces the field of Hyper-Parameters Optimization (HPO). The aim is to improve Bayesian Optimization applied to Deep Neural Networks. For this goal, we build a new algorithm for evaluating and analyzing the results of the network on the training and validation sets and use a set of tuning rules to add new hyper-parameters and/or to reduce the hyper-parameter search space to select a better combination.
Bayesian optimization is a broadly applied methodology to optimize the expensive black-box function. Despite its success, it still faces the challenge from the high-dimensional search space. To alleviate this problem, we propose a novel Bayesian optimization framework (termed SILBO), which finds a low-dimensional space to perform Bayesian optimization iteratively through semi-supervised dimension reduction. SILBO incorporates both labeled points and unlabeled points acquired from the acquisition function to guide the embedding space learning. To accelerate the learning procedure, we present a randomized method for generating the projection matrix. Furthermore, to map from the low-dimensional space to the high-dimensional original space, we propose two mapping strategies: $\text{SILBO}_{FZ}$ and $\text{SILBO}_{FX}$ according to the evaluation overhead of the objective function. Experimental results on both synthetic function and hyperparameter optimization tasks demonstrate that SILBO outperforms the existing state-of-the-art high-dimensional Bayesian optimization methods.
Tuning hyperparameters for machine learning algorithms is a tedious task, one that is typically done manually. To enable automated hyperparameter tuning, recent works have started to use techniques based on Bayesian optimization. However, to practically enable automated tuning for large scale machine learning training pipelines, significant gaps remain in existing libraries, including lack of abstractions, fault tolerance, and flexibility to support scheduling on any distributed computing framework. To address these challenges, we present Mango, a Python library for parallel hyperparameter tuning. Mango enables the use of any distributed scheduling framework, implements intelligent parallel search strategies, and provides rich abstractions for defining complex hyperparameter search spaces that are compatible with scikit-learn. Mango is comparable in performance to Hyperopt, another widely used library. Mango is available open-source and is currently used in production at Arm Research to provide state-of-art hyperparameter tuning capabilities.
This paper studies the problem of globally optimizing a variable of interest that is part of a causal model in which a sequence of interventions can be performed. This problem arises in biology, operational research, communications and, more generally, in all fields where the goal is to optimize an output metric of a system of interconnected nodes. Our approach combines ideas from causal inference, uncertainty quantification and sequential decision making. In particular, it generalizes Bayesian optimization, which treats the input variables of the objective function as independent, to scenarios where causal information is available. We show how knowing the causal graph significantly improves the ability to reason about optimal decision making strategies decreasing the optimization cost while avoiding suboptimal solutions. We propose a new algorithm called Causal Bayesian Optimization (CBO). CBO automatically balances two trade-offs: the classical exploration-exploitation and the new observation-intervention, which emerges when combining real interventional data with the estimated intervention effects computed via do-calculus. We demonstrate the practical benefits of this method in a synthetic setting and in two real-world applications.
Gaussian processes~(Kriging) are interpolating data-driven models that are frequently applied in various disciplines. Often, Gaussian processes are trained on datasets and are subsequently embedded as surrogate models in optimization problems. These optimization problems are nonconvex and global optimization is desired. However, previous literature observed computational burdens limiting deterministic global optimization to Gaussian processes trained on few data points. We propose a reduced-space formulation for deterministic global optimization with trained Gaussian processes embedded. For optimization, the branch-and-bound solver branches only on the degrees of freedom and McCormick relaxations are propagated through explicit Gaussian process models. The approach also leads to significantly smaller and computationally cheaper subproblems for lower and upper bounding. To further accelerate convergence, we derive envelopes of common covariance functions for GPs and tight relaxations of acquisition functions used in Bayesian optimization including expected improvement, probability of improvement, and lower confidence bound. In total, we reduce computational time by orders of magnitude compared to state-of-the-art methods, thus overcoming previous computational burdens. We demonstrate the performance and scaling of the proposed method and apply it to Bayesian optimization with global optimization of the acquisition function and chance-constrained programming. The Gaussian process models, acquisition functions, and training scripts are available open-source within the "MeLOn - Machine Learning Models for Optimization" toolbox~(https://git.rwth-aachen.de/avt.svt/public/MeLOn).
Mass public quarantining, colloquially known as a lock-down, is a non-pharmaceutical intervention to check spread of disease. This paper presents ESOP (Epidemiologically and Socio-economically Optimal Policies), a novel application of active machine learning techniques using Bayesian optimization, that interacts with an epidemiological model to arrive at lock-down schedules that optimally balance public health benefits and socio-economic downsides of reduced economic activity during lock-down periods. The utility of ESOP is demonstrated using case studies with VIPER (Virus-Individual-Policy-EnviRonment), a stochastic agent-based simulator that this paper also proposes. However, ESOP is flexible enough to interact with arbitrary epidemiological simulators in a black-box manner, and produce schedules that involve multiple phases of lock-downs.
An unmanned autonomous vehicle (UAV) is sent on a mission to explore and reconstruct an unknown environment from a series of measurements collected by Bayesian optimization. The success of the mission is judged by the UAV's ability to faithfully reconstruct any anomalous features present in the environment, with emphasis on the extremes (e.g., extreme topographic depressions or abnormal chemical concentrations). We show that the criteria commonly used for determining which locations the UAV should visit are ill-suited for this task. We introduce a number of novel criteria that guide the UAV towards regions of strong anomalies by leveraging previously collected information in a mathematically elegant and computationally tractable manner. We demonstrate superiority of the proposed approach in several applications, including reconstruction of seafloor topography from real-world bathymetry data, as well as tracking of dynamic anomalies. A particularly attractive property of our approach is its ability to overcome adversarial conditions, that is, situations in which prior beliefs about the locations of the extremes are imprecise or erroneous.
The estimation of patient-specific tissue properties in the form of model parameters is important for personalized physiological models. However, these tissue properties are spatially varying across the underlying anatomical model, presenting a significance challenge of high-dimensional (HD) optimization at the presence of limited measurement data. A common solution to reduce the dimension of the parameter space is to explicitly partition the anatomical mesh, either into a fixed small number of segments or a multi-scale hierarchy. This anatomy-based reduction of parameter space presents a fundamental bottleneck to parameter estimation, resulting in solutions that are either too low in resolution to reflect tissue heterogeneity, or too high in dimension to be reliably estimated within feasible computation. In this paper, we present a novel concept that embeds a generative variational auto-encoder (VAE) into the objective function of Bayesian optimization, providing an implicit low-dimensional (LD) search space that represents the generative code of the HD spatially-varying tissue properties. In addition, the VAE-encoded knowledge about the generative code is further used to guide the exploration of the search space. The presented method is applied to estimating tissue excitability in a cardiac electrophysiological model. Synthetic and real-data experiments demonstrate its ability to improve the accuracy of parameter estimation with more than 10x gain in efficiency.
Automated Machine Learning (AutoML) has emerged to deal with the selection and configuration of algorithms for a given learning task. With the progression of AutoML, several effective methods were introduced, especially for traditional classification and regression problems. Apart from the AutoML success, several issues remain open. One issue, in particular, is the lack of ability of AutoML methods to deal with different types of data. Based on this scenario, this paper approaches AutoML for multi-label classification (MLC) problems. In MLC, each example can be simultaneously associated to several class labels, unlike the standard classification task, where an example is associated to just one class label. In this work, we provide a general comparison of five automated multi-label classification methods -- two evolutionary methods, one Bayesian optimization method, one random search and one greedy search -- on 14 datasets and three designed search spaces. Overall, we observe that the most prominent method is the one based on a canonical grammar-based genetic programming (GGP) search method, namely Auto-MEKA$_{GGP}$. Auto-MEKA$_{GGP}$ presented the best average results in our comparison and was statistically better than all the other methods in different search spaces and evaluated measures, except when compared to the greedy search method.