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We present mlrMBO, a flexible and comprehensive R toolbox for model-based optimization (MBO), also known as Bayesian optimization, which addresses the problem of expensive black-box optimization by approximating the given objective function through a surrogate regression model. It is designed for both single- and multi-objective optimization with mixed continuous, categorical and conditional parameters. Additional features include multi-point batch proposal, parallelization, visualization, logging and error-handling. mlrMBO is implemented in a modular fashion, such that single components can be easily replaced or adapted by the user for specific use cases, e.g., any regression learner from the mlr toolbox for machine learning can be used, and infill criteria and infill optimizers are easily exchangeable. We empirically demonstrate that mlrMBO provides state-of-the-art performance by comparing it on different benchmark scenarios against a wide range of other optimizers, including DiceOptim, rBayesianOptimization, SPOT, SMAC, Spearmint, and Hyperopt.
In this paper, the problem of safe global maximization (it should not be confused with robust optimization) of expensive noisy black-box functions satisfying the Lipschitz condition is considered. The notion safe means that the objective function $f(x)$ during optimization should not violate a safety threshold, for instance, a certain a priori given value $h$ in a maximization problem. Thus, any new function evaluation (possibly corrupted by noise) must be performed at safe points only, namely, at points $y$ for which it is known that the objective function $f(y) > h$. The main difficulty here consists in the fact that the used optimization algorithm should ensure that the safety constraint will be satisfied at a point $y$ before evaluation of $f(y)$ will be executed. Thus, it is required both to determine the safe region $Omega$ within the search domain~$D$ and to find the global maximum within $Omega$. An additional difficulty consists in the fact that these problems should be solved in the presence of the noise. This paper starts with a theoretical study of the problem and it is shown that even though the objective function $f(x)$ satisfies the Lipschitz condition, traditional Lipschitz minorants and majorants cannot be used due to the presence of the noise. Then, a $delta$-Lipschitz framework and two algorithms using it are proposed to solve the safe global maximization problem. The first method determines the safe area within the search domain and the second one executes the global maximization over the found safe region. For both methods a number of theoretical results related to their functioning and convergence is established. Finally, numerical experiments confirming the reliability of the proposed procedures are performed.
We propose a novel information-theoretic approach for Bayesian optimization called Predictive Entropy Search (PES). At each iteration, PES selects the next evaluation point that maximizes the expected information gained with respect to the global maximum. PES codifies this intractable acquisition function in terms of the expected reduction in the differential entropy of the predictive distribution. This reformulation allows PES to obtain approximations that are both more accurate and efficient than other alternatives such as Entropy Search (ES). Furthermore, PES can easily perform a fully Bayesian treatment of the model hyperparameters while ES cannot. We evaluate PES in both synthetic and real-world applications, including optimization problems in machine learning, finance, biotechnology, and robotics. We show that the increased accuracy of PES leads to significant gains in optimization performance.
There are a large number of optimization problems in physical models where the relationships between model parameters and outputs are unknown or hard to track. These models are named as black-box models in general because they can only be viewed in terms of inputs and outputs, without knowledge of the internal workings. Optimizing the black-box model parameters has become increasingly expensive and time consuming as they have become more complex. Hence, developing effective and efficient black-box model optimization algorithms has become an important task. One powerful algorithm to solve such problem is Bayesian optimization, which can effectively estimates the model parameters that lead to the best performance, and Gaussian Process (GP) has been one of the most widely used surrogate model in Bayesian optimization. However, the time complexity of GP scales cubically with respect to the number of observed model outputs, and GP does not scale well with large parameter dimension either. Consequently, it has been challenging for GP to optimize black-box models that need to query many observations and/or have many parameters. To overcome the drawbacks of GP, in this study, we propose a general Bayesian optimization algorithm that employs a Neural Process (NP) as the surrogate model to perform black-box model optimization, namely, Neural Process for Bayesian Optimization (NPBO). In order to validate the benefits of NPBO, we compare NPBO with four benchmark approaches on a power system parameter optimization problem and a series of seven benchmark Bayesian optimization problems. The results show that the proposed NPBO performs better than the other four benchmark approaches on the power system parameter optimization problem and competitively on the seven benchmark problems.
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.
With increasingly more hyperparameters involved in their training, machine learning systems demand a better understanding of hyperparameter tuning automation. This has raised interest in studies of provably black-box optimization, which is made more practical by better exploration mechanism implemented in algorithm design, managing the flux of both optimization and statistical errors. Prior efforts focus on delineating optimization errors, but this is deficient: black-box optimization algorithms can be inefficient without considering heterogeneity among reward samples. In this paper, we make the key delineation on the role of statistical uncertainty in black-box optimization, guiding a more efficient algorithm design. We introduce textit{optimum-statistical collaboration}, a framework of managing the interaction between optimization error flux and statistical error flux evolving in the optimization process. Inspired by this framework, we propose the texttt{VHCT} algorithms for objective functions with only local-smoothness assumptions. In theory, we prove our algorithm enjoys rate-optimal regret bounds; in experiments, we show the algorithm outperforms prior efforts in extensive settings.