Surrogate Optimization (SO) algorithms have shown promise for optimizing expensive black-box functions. However, their performance is heavily influenced by hyperparameters related to sampling and surrogate fitting, which poses a challenge to their widespread adoption. We investigate the impact of hyperparameters on various SO algorithms and propose a Hyperparameter Adaptive Search for SO (HASSO) approach. HASSO is not a hyperparameter tuning algorithm, but a generic self-adjusting SO algorithm that dynamically tunes its own hyperparameters while concurrently optimizing the primary objective function, without requiring additional evaluations. The aim is to improve the accessibility, effectiveness, and convergence speed of SO algorithms for practitioners. Our approach identifies and modifies the most influential hyperparameters specific to each problem and SO approach, reducing the need for manual tuning without significantly increasing the computational burden. Experimental results demonstrate the effectiveness of HASSO in enhancing the performance of various SO algorithms across different global optimization test problems.
Bayesian Optimization is a popular tool for tuning algorithms in automatic machine learning (AutoML) systems. Current state-of-the-art methods leverage Random Forests or Gaussian processes to build a surrogate model that predicts algorithm performance given a certain set of hyperparameter settings. In this paper, we propose a new surrogate model based on gradient boosting, where we use quantile regression to provide optimistic estimates of the performance of an unobserved hyperparameter setting, and combine this with a distance metric between unobserved and observed hyperparameter settings to …
Automatically searching for optimal hyperparameter configurations is of crucial importance for applying deep learning algorithms in practice. Recently, Bayesian optimization has been proposed for optimizing hyperparameters of various machine learning algorithms. Those methods adopt probabilistic surrogate models like Gaussian processes to approximate and minimize the validation error function of hyperparameter values. However, probabilistic surrogates require accurate estimates of sufficient statistics (e.g., covariance) of the error distribution and thus need many function evaluations with a …
The performance of deep neural networks crucially depends on good hyperparameter configurations. Bayesian optimization is a powerful framework for optimizing the hyperparameters of DNNs. These methods need sufficient evaluation data to approximate and minimize the validation error function of hyperparameters. However, the expensive evaluation cost of DNNs leads to very few evaluation data within a limited time, which greatly reduces the efficiency of Bayesian optimization. Besides, the previous researches focus on using the complete evaluation data to conduct Bayesian optimization, and ignore …
Institute for Data Science, Engineering, and Analytics（数据科学、工程与分析研究所）；Technische Hochschule Köln（科隆应用技术大学）
A surrogate model based hyperparameter tuning approach for deep learning is presented. This article demonstrates how the architecture-level parameters (hyperparameters) of deep learning models that were implemented in Keras/tensorflow can be optimized. The implementation of the tuning procedure is 100% accessible from R, the software environment for statistical computing. With a few lines of code, existing R packages (tfruns and SPOT) can be combined to perform hyperparameter tuning. An elementary hyperparameter tuning task (neural network and the MNIST data) is used to exemplify this approach
Recently, several optimization methods have been successfully applied to the hyperparameter optimization of deep neural networks (DNNs). The methods work by modeling the joint distribution of hyperparameter values and corresponding error. Those methods become less practical when applied to modern DNNs whose training may take a few days and thus one cannot collect sufficient observations to accurately model the distribution. To address this challenging issue, we propose a method that learns to transfer optimal hyperparameter values for a small source dataset to hyperparameter values with compar…
University of Freiburg（弗赖堡大学）；Amazon Cambridge（亚马逊剑桥）；University of Cambridge（剑桥大学）
Despite the recent progress in hyperparameter optimization (HPO), available benchmarks that resemble real-world scenarios consist of a few and very large problem instances that are expensive to solve. This blocks researchers and practitioners not only from systematically running large-scale comparisons that are needed to draw statistically significant results but also from reproducing experiments that were conducted before. This work proposes a method to alleviate these issues by means of a meta-surrogate model for HPO tasks trained on off-line generated data. The model combines a probabilisti…
Hyperparameter tuning is an omnipresent problem in machine learning as it is an integral aspect of obtaining the state-of-the-art performance for any model. Most often, hyperparameters are optimized just by training a model on a grid of possible hyperparameter values and taking the one that performs best on a validation sample (grid search). More recently, methods have been introduced that build a so-called surrogate model that predicts the validation loss for a specific hyperparameter setting, model and dataset and then sequentially select the next hyperparameter to test, based on a heuristic…
Hyperparameter optimization (HPO) is generally treated as a bi-level optimization problem that involves fitting a (probabilistic) surrogate model to a set of observed hyperparameter responses, e.g. validation loss, and consequently maximizing an acquisition function using a surrogate model to identify good hyperparameter candidates for evaluation. The choice of a surrogate and/or acquisition function can be further improved via knowledge transfer across related tasks. In this paper, we propose a novel transfer learning approach, defined within the context of model-based reinforcement learning,…
Beijing Institute of Technology（北京理工大学）；University of Technology Sydney (UTS)（悉尼科技大学）；Harbin Engineering University（哈尔滨工程大学）
This paper investigates lung nodule classification by using deep neural networks (DNNs). Hyperparameter optimization in DNNs is a computationally expensive problem, where evaluating a hyperparameter configuration may take several hours or even days. Bayesian optimization has been recently introduced for the automatically searching of optimal hyperparameter configurations of DNNs. It applies probabilistic surrogate models to approximate the validation error function of hyperparameter configurations, such as Gaussian processes, and reduce the computational complexity to a large extent. However, …
Hyperparameter optimization is the process of identifying the appropriate hyperparameter configuration of a given machine learning model with regard to a given learning task. For smaller data sets, an exhaustive search is possible; However, when the data size and model complexity increase, the number of configuration evaluations becomes the main computational bottleneck. A promising paradigm for tackling this type of problem is surrogate-based optimization. The main idea underlying this paradigm considers an incrementally updated model of the relation between the hyperparameter space and the o…
Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）；University of Minnesota Twin Cities（明尼苏达大学双城分校）；Georgia Institute of Technology（佐治亚理工学院）；Emory University（埃默里大学）；Virginia Commonwealth University（弗吉尼亚联邦大学）；Swarthmore College（斯沃斯莫尔学院）；National Renewable Energy Laboratory（国家可再生能源实验室）
We present a new software, HYPPO, that enables the automatic tuning of hyperparameters of various deep learning (DL) models. Unlike other hyperparameter optimization (HPO) methods, HYPPO uses adaptive surrogate models and directly accounts for uncertainty in model predictions to find accurate and reliable models that make robust predictions. Using asynchronous nested parallelism, we are able to significantly alleviate the computational burden of training complex architectures and quantifying the uncertainty. HYPPO is implemented in Python and can be used with both TensorFlow and PyTorch librar…
For a large class of regularized models, leave-one-out cross-validation can be efficiently estimated with an approximate leave-one-out formula (ALO). We consider the problem of adjusting hyperparameters so as to optimize ALO. We derive efficient formulas to compute the gradient and hessian of ALO and show how to apply a second-order optimizer to find hyperparameters. We demonstrate the usefulness of the proposed approach by finding hyperparameters for regularized logistic regression and ridge regression on various real-world data sets.
When developing and analyzing new hyperparameter optimization methods, it is vital to empirically evaluate and compare them on well-curated benchmark suites. In this work, we propose a new set of challenging and relevant benchmark problems motivated by desirable properties and requirements for such benchmarks. Our new surrogate-based benchmark collection consists of 14 scenarios that in total constitute over 700 multi-fidelity hyperparameter optimization problems, which all enable multi-objective hyperparameter optimization. Furthermore, we empirically compare surrogate-based benchmarks to the…
Bayesian Optimization of Genetic Algorithm Hyperparameters in a Multi-Fidelity Framework for Efficient Lattice Material Design
IMDEA Materials Institute（IMDEA材料研究所）；Department of Materials Science and Engineering and Chemical Engineering（材料科学与工程及化学工程系）；Universidad Carlos III de Madrid（马德里卡洛斯三世大学）
IBM Research（IBM研究院）；University of Freiburg（弗莱堡大学）
Hyperparameter optimization (HPO) is a central pillar in the automation of machine learning solutions and is mainly performed via Bayesian optimization, where a parametric surrogate is learned to approximate the black box response function (e.g. validation error). Unfortunately, evaluating the response function is computationally intensive. As a remedy, earlier work emphasizes the need for transfer learning surrogates which learn to optimize hyperparameters for an algorithm from other tasks. In contrast to previous work, we propose to rethink HPO as a few-shot learning problem in which we trai…
University of Hildesheim（希尔德斯海姆大学）；University of Freiburg（弗莱堡大学）
Metafeatures, or dataset characteristics, have been shown to improve the performance of hyperparameter optimization (HPO). Conventionally, metafeatures are precomputed and used to measure the similarity between datasets, leading to a better initialization of HPO models. In this paper, we propose a cross dataset surrogate model called Differentiable Metafeature-based Surrogate (DMFBS), that predicts the hyperparameter response, i.e. validation loss, of a model trained on the dataset at hand. In contrast to existing models, DMFBS i) integrates a differentiable metafeature extractor and ii) is op…
University of Illinois at Urbana-Champaign（伊利诺伊大学厄巴纳-香槟分校）
Parallel surrogate optimization algorithms have proven to be efficient methods for solving expensive noisy optimization problems. In this work we develop a new parallel surrogate optimization algorithm (ProSRS), using a novel tree-based "zoom strategy" to improve the efficiency of the algorithm. We prove that if ProSRS is run for sufficiently long, with probability converging to one there will be at least one point among all the evaluations that will be arbitrarily close to the global minimum. We compare our algorithm to several state-of-the-art Bayesian optimization algorithms on a suite of s…
Computational Research Division（计算研究部）；Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）；Earth and Environmental Sciences Area（地球与环境科学领域）
Sustainable management of groundwater resources under changing climatic conditions require an application of reliable and accurate predictions of groundwater levels. Mechanistic multi-scale, multi-physics simulation models are often too hard to use for this purpose, especially for groundwater managers who do not have access to the complex compute resources and data. Therefore, we analyzed the applicability and performance of four modern deep learning computational models for predictions of groundwater levels. We compare three methods for optimizing the models' hyperparameters, including two su…
The goal of Quality Diversity Optimization is to generate a collection of diverse yet high-performing solutions to a given problem at hand. Typical benchmark problems are, for example, finding a repertoire of robot arm configurations or a collection of game playing strategies. In this paper, we propose a set of Quality Diversity Optimization problems that tackle hyperparameter optimization of machine learning models - a so far underexplored application of Quality Diversity Optimization. Our benchmark problems involve novel feature functions, such as interpretability or resource usage of models…
A challenging problem in both engineering and computer science is that of minimising a function for which we have no mathematical formulation available, that is expensive to evaluate, and that contains continuous and integer variables, for example in automatic algorithm configuration. Surrogate-based algorithms are very suitable for this type of problem, but most existing techniques are designed with only continuous or only discrete variables in mind. Mixed-Variable ReLU-based Surrogate Modelling (MVRSM) is a surrogate-based algorithm that uses a linear combination of rectified linear units, d…
University of Freiburg（弗赖堡大学）；Bosch Center for Artificial Intelligence（博世人工智能中心）
The performance of many algorithms in the fields of hard combinatorial problem solving, machine learning or AI in general depends on tuned hyperparameter configurations. Automated methods have been proposed to alleviate users from the tedious and error-prone task of manually searching for performance-optimized configurations across a set of problem instances. However there is still a lot of untapped potential through adjusting an algorithm's hyperparameters online since different hyperparameters are potentially optimal at different stages of the algorithm. We formulate the problem of adjusting…
Université de Haute-Alsace（上阿尔萨斯大学）；University of Exeter（埃克塞特大学）
Autodock is a widely used molecular modeling tool which predicts how small molecules bind to a receptor of known 3D structure. The current version of AutoDock uses meta-heuristic algorithms in combination with local search methods for doing the conformation search. Appropriate settings of hyperparameters in these algorithms are important, particularly for novice users who often find it hard to identify the best configuration. In this work, we design a surrogate based multi-objective algorithm to help such users by automatically tuning hyperparameter settings. The proposed method iteratively us…
Embry-Riddle Aeronautical University（安柏瑞德航空大学）；University of Connecticut（康涅狄格大学）；Johns Hopkins University（约翰斯·霍普金斯大学）；Rutgers University（罗格斯大学）
To relieve the computational cost of design evaluations using expensive finite element simulations, surrogate models have been widely applied in computer-aided engineering design. Machine learning algorithms (MLAs) have been implemented as surrogate models due to their capability of learning the complex interrelations between the design variables and the response from big datasets. Typically, an MLA regression model contains model parameters and hyperparameters. The model parameters are obtained by fitting the training data. Hyperparameters, which govern the model structures and the training p…
Argonne National Laboratory（阿贡国家实验室）；Parallel Works Inc.（Parallel Works 公司）；Convergent Science, Inc.（Convergent Science 公司）
In recent years, the use of machine learning-based surrogate models for computational fluid dynamics (CFD) simulations has emerged as a promising technique for reducing the computational cost associated with engine design optimization. However, such methods still suffer from drawbacks. One main disadvantage of is that the default machine learning (ML) hyperparameters are often severely suboptimal for a given problem. This has often been addressed by manually trying out different hyperparameter settings, but this solution is ineffective in a high-dimensional hyperparameter space. Besides this p…
Hyperparameter optimization of hp-greedy reduced basis for gravitational wave surrogates
CONICET（阿根廷国家科学与技术研究理事会）；Facultad de Matemática, Astronomía, Física y Computación, Universidad Nacional de Córdoba（科尔多瓦国立大学数学、天文、物理与计算机学院）；ISISTAN-CONICET Research Institute（ISISTAN-阿根廷国家科学与技术研究理事会研究所）；UNICEN University（中阿根廷国立大学）；Facultad de Ciencias Exactas y Tecnología, Universidad Nacional de Tucumán（图库曼国立大学精确科学与技术学院）
Department of Electrical Engineering（电气工程系）；Stanford University（斯坦福大学）
Cross-validation is the workhorse of modern applied statistics and machine learning, as it provides a principled framework for selecting the model that maximizes generalization performance. In this paper, we show that the cross-validation risk is differentiable with respect to the hyperparameters and training data for many common machine learning algorithms, including logistic regression, elastic-net regression, and support vector machines. Leveraging this property of differentiability, we propose a cross-validation gradient method (CVGM) for hyperparameter optimization. Our method enables eff…
We present a novel definition of the reinforcement learning state, actions and reward function that allows a deep Q-network (DQN) to learn to control an optimization hyperparameter. Using Q-learning with experience replay, we train two DQNs to accept a state representation of an objective function as input and output the expected discounted return of rewards, or q-values, connected to the actions of either adjusting the learning rate or leaving it unchanged. The two DQNs learn a policy similar to a line search, but differ in the number of allowed actions. The trained DQNs in combination with a…
Ludwig-Maximilians-University Munich（路德维希-马克西米利安慕尼黑大学）；Leibniz University Hannover（莱布尼茨汉诺威大学）
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 configura…
University of Eindhoven（埃因霍温大学）；Ludwig-Maximilians-University（路德维希-马克西米利安大学）；LIACS, Leiden University（莱顿大学高级计算机科学研究所）
Hyperparameter optimization in machine learning (ML) deals with the problem of empirically learning an optimal algorithm configuration from data, usually formulated as a black-box optimization problem. In this work, we propose a zero-shot method to meta-learn symbolic default hyperparameter configurations that are expressed in terms of the properties of the dataset. This enables a much faster, but still data-dependent, configuration of the ML algorithm, compared to standard hyperparameter optimization approaches. In the past, symbolic and static default values have usually been obtained as han…
Global optimization problems whose objective function is expensive to evaluate can be solved effectively by recursively fitting a surrogate function to function samples and minimizing an acquisition function to generate new samples. The acquisition step trades off between seeking for a new optimization vector where the surrogate is minimum (exploitation of the surrogate) and looking for regions of the feasible space that have not yet been visited and that may potentially contain better values of the objective function (exploration of the feasible space). This paper proposes a new global optimi…
Surrogate models provide a low computational cost alternative to evaluating expensive functions. The construction of accurate surrogate models with large numbers of independent variables is currently prohibitive because it requires a large number of function evaluations. Gradient-enhanced kriging has the potential to reduce the number of function evaluations for the desired accuracy when efficient gradient computation, such as an adjoint method, is available. However, current gradient-enhanced kriging methods do not scale well with the number of sampling points due to the rapid growth in the s…
We analyze a class of stochastic gradient algorithms with momentum on a high-dimensional random least squares problem. Our framework, inspired by random matrix theory, provides an exact (deterministic) characterization for the sequence of loss values produced by these algorithms which is expressed only in terms of the eigenvalues of the Hessian. This leads to simple expressions for nearly-optimal hyperparameters, a description of the limiting neighborhood, and average-case complexity. As a consequence, we show that (small-batch) stochastic heavy-ball momentum with a fixed momentum parameter pr…
Since the deep learning model is highly dependent on hyperparameters, hyperparameter optimization is essential in developing deep learning model-based applications, even if it takes a long time. As service development using deep learning models has gradually become competitive, many developers highly demand rapid hyperparameter optimization algorithms. In order to keep pace with the needs of faster hyperparameter optimization algorithms, researchers are focusing on improving the speed of hyperparameter optimization algorithm. However, the huge time consumption of hyperparameter optimization du…
Many applications in machine learning require optimizing a function whose true gradient is unknown, but where surrogate gradient information (directions that may be correlated with, but not necessarily identical to, the true gradient) is available instead. This arises when an approximate gradient is easier to compute than the full gradient (e.g. in meta-learning or unrolled optimization), or when a true gradient is intractable and is replaced with a surrogate (e.g. in certain reinforcement learning applications, or when using synthetic gradients). We propose Guided Evolutionary Strategies, a m…
Numerous engineering problems of interest to the industry are often characterized by expensive black-box objective experiments or computer simulations. Obtaining insight into the problem or performing subsequent optimizations requires hundreds of thousands of evaluations of the objective function which is most often a practically unachievable task. Gaussian Process (GP) surrogate modeling replaces the expensive function with a cheap-to-evaluate data-driven probabilistic model. While the GP does not assume a functional form of the problem, it is defined by a set of parameters, called hyperparam…
Batch Bayesian optimisation (BO) is a successful technique for the optimisation of expensive black-box functions. Asynchronous BO can reduce wallclock time by starting a new evaluation as soon as another finishes, thus maximising resource utilisation. To maximise resource allocation, we develop a novel asynchronous BO method, AEGiS (Asynchronous $ε$-Greedy Global Search) that combines greedy search, exploiting the surrogate's mean prediction, with Thompson sampling and random selection from the approximate Pareto set describing the trade-off between exploitation (surrogate mean prediction) and…
