Building surrogate models is one common approach when we attempt to learn unknown black-box functions. Bayesian optimization provides a framework which allows us to build surrogate models based on sequential samples drawn from the function and find the optimum. Tuning algorithmic parameters to optimize the performance of large, complicated "black-box" application codes is a specific important application, which aims at finding the optima of black-box functions. Within the Bayesian optimization framework, the Gaussian process model produces smooth or continuous sample paths. However, the black-box function in the tuning problem is often non-smooth. This difficult tuning problem is worsened by the fact that we usually have limited sequential samples from the black-box function. Motivated by these issues encountered in tuning, we propose a novel additive Gaussian process model called clustered Gaussian process (cGP), where the additive components are induced by clustering. In the examples we studied, the performance can be improved by as much as 90% among repetitive experiments. By using this surrogate model, we want to capture the non-smoothness of the black-box function. In addition to an algorithm for constructing this model, we also apply the model to several artificial and real applications to evaluate it.
Qing Yuan Research Institute, Shanghai Jiao Tong University（上海交通大学清源研究院）；Tsinghua University（清华大学）
Despite their theoretical appealingness, Bayesian neural networks (BNNs) are left behind in real-world adoption, mainly due to persistent concerns on their scalability, accessibility, and reliability. In this work, we develop the BayesAdapter framework to relieve these concerns. In particular, we propose to adapt pre-trained deterministic NNs to be variational BNNs via cost-effective Bayesian fine-tuning. Technically, we develop a modularized implementation for the learning of variational BNNs, and refurbish the generally applicable exemplar reparameterization trick through exemplar paralleliz…
In this paper we develop a Bayesian optimization based hyperparameter tuning framework inspired by statistical learning theory for classifiers. We utilize two key facts from PAC learning theory; the generalization bound will be higher for a small subset of data compared to the whole, and the highest accuracy for a small subset of data can be achieved with a simple model. We initially tune the hyperparameters on a small subset of training data using Bayesian optimization. While tuning the hyperparameters on the whole training data, we leverage the insights from the learning theory to seek more …
We present an optimizer which uses Bayesian optimization to tune the system parameters of distributed stochastic gradient descent (SGD). Given a specific context, our goal is to quickly find efficient configurations which appropriately balance the load between the available machines to minimize the average SGD iteration time. Our experiments consider setups with over thirty parameters. Traditional Bayesian optimization, which uses a Gaussian process as its model, is not well suited to such high dimensional domains. To reduce convergence time, we exploit the available structure. We design a pro…
Queensland University of Technology（昆士兰科技大学）；University of Alberta（阿尔伯塔大学）
We study Bayesian optimal control of a general class of smoothly parameterized Markov decision problems. Since computing the optimal control is computationally expensive, we design an algorithm that trades off performance for computational efficiency. The algorithm is a lazy posterior sampling method that maintains a distribution over the unknown parameter. The algorithm changes its policy only when the variance of the distribution is reduced sufficiently. Importantly, we analyze the algorithm and show the precise nature of the performance vs. computation tradeoff. Finally, we show the effecti…
Many contemporary machine learning models require extensive tuning of hyperparameters to perform well. A variety of methods, such as Bayesian optimization, have been developed to automate and expedite this process. However, tuning remains extremely costly as it typically requires repeatedly fully training models. We propose to accelerate the Bayesian optimization approach to hyperparameter tuning for neural networks by taking into account the relative amount of information contributed by each training example. To do so, we leverage importance sampling (IS); this significantly increases the qua…
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…
With the surge in the number of hyperparameters and training times of modern machine learning models, hyperparameter tuning is becoming increasingly expensive. However, after assessing 40 tuning methods systematically, we find that each faces certain limitations. In particular, methods that speed up tuning via knowledge transfer typically require the final performance of hyperparameters and do not focus on low-fidelity information. As we demonstrate empirically, this common practice is suboptimal and can incur an unnecessary use of resources. It is more cost-efficient to instead leverage low-f…
It is already reported in the literature that the performance of a machine learning algorithm is greatly impacted by performing proper Hyper-Parameter optimization. One of the ways to perform Hyper-Parameter optimization is by manual search but that is time consuming. Some of the common approaches for performing Hyper-Parameter optimization are Grid search Random search and Bayesian optimization using Hyperopt. In this paper, we propose a brand new approach for hyperparameter improvement i.e. Randomized-Hyperopt and then tune the hyperparameters of the XGBoost i.e. the Extreme Gradient Boostin…
Twitter（推特）；Facebook（脸书）；SigOpt, an Intel company（SigOpt（英特尔公司旗下））；Valohai；Paradigm（第四范式）；ChaLearn
This paper presents the results and insights from the black-box optimization (BBO) challenge at NeurIPS 2020 which ran from July-October, 2020. The challenge emphasized the importance of evaluating derivative-free optimizers for tuning the hyperparameters of machine learning models. This was the first black-box optimization challenge with a machine learning emphasis. It was based on tuning (validation set) performance of standard machine learning models on real datasets. This competition has widespread impact as black-box optimization (e.g., Bayesian optimization) is relevant for hyperparamete…
The performance of deep (reinforcement) learning systems crucially depends on the choice of hyperparameters. Their tuning is notoriously expensive, typically requiring an iterative training process to run for numerous steps to convergence. Traditional tuning algorithms only consider the final performance of hyperparameters acquired after many expensive iterations and ignore intermediate information from earlier training steps. In this paper, we present a Bayesian optimization (BO) approach which exploits the iterative structure of learning algorithms for efficient hyperparameter tuning. We pro…
Deployments of Bayesian Optimization (BO) for functions with stochastic evaluations, such as parameter tuning via cross validation and simulation optimization, typically optimize an average of a fixed set of noisy realizations of the objective function. However, disregarding the true objective function in this manner finds a high-precision optimum of the wrong function. To solve this problem, we propose Bayesian Optimization by Sampling Hierarchically (BOSH), a novel BO routine pairing a hierarchical Gaussian process with an information-theoretic framework to generate a growing pool of realiza…
Imperial College London（帝国理工学院）；California Institute of Technology（加州理工学院）
When applying Machine Learning techniques to problems, one must select model parameters to ensure that the system converges but also does not become stuck at the objective function's local minimum. Tuning these parameters becomes a non-trivial task for large models and it is not always apparent if the user has found the optimal parameters. We aim to automate the process of tuning a Neural Network, (where only a limited number of parameter search attempts are available) by implementing Bayesian Optimization. In particular, by assigning Gaussian Process Priors to the parameter space, we utilize …
University of Sussex（萨塞克斯大学）；New York University（纽约大学）
Reinforcement learning (RL) is frequently employed in fine-tuning large language models (LMs), such as GPT-3, to penalize them for undesirable features of generated sequences, such as offensiveness, social bias, harmfulness or falsehood. The RL formulation involves treating the LM as a policy and updating it to maximise the expected value of a reward function which captures human preferences, such as non-offensiveness. In this paper, we analyze challenges associated with treating a language model as an RL policy and show how avoiding those challenges requires moving beyond the RL paradigm. We …
ETH Zurich（苏黎世联邦理工学院）；Paul Scherrer Institut（保罗·谢尔研究所）
Tuning machine parameters of particle accelerators is a repetitive and time-consuming task that is challenging to automate. While many off-the-shelf optimization algorithms are available, in practice their use is limited because most methods do not account for safety-critical constraints in each iteration, such as loss signals or step-size limitations. One notable exception is safe Bayesian optimization, which is a data-driven tuning approach for global optimization with noisy feedback. We propose and evaluate a step-size limited variant of safe Bayesian optimization on two research facilities…
Xidian University（西安电子科技大学）；University of Wollongong（伍伦贡大学）；Ningbo University（宁波大学）；Weizmann Institute of Science（魏茨曼科学研究所）
Choosing the values of hyper-parameters in sparse Bayesian learning (SBL) can significantly impact performance. However, the hyper-parameters are normally tuned manually, which is often a difficult task. Most recently, effective automatic hyper-parameter tuning was achieved by using an empirical auto-tuner. In this work, we address the issue of hyper-parameter auto-tuning using neural network (NN)-based learning. Inspired by the empirical auto-tuner, we design and learn a NN-based auto-tuner, and show that considerable improvement in convergence rate and recovery performance can be achieved.
Bayesian optimization is popular for optimizing time-consuming black-box objectives. Nonetheless, for hyperparameter tuning in deep neural networks, the time required to evaluate the validation error for even a few hyperparameter settings remains a bottleneck. Multi-fidelity optimization promises relief using cheaper proxies to such objectives --- for example, validation error for a network trained using a subset of the training points or fewer iterations than required for convergence. We propose a highly flexible and practical approach to multi-fidelity Bayesian optimization, focused on effic…
Many machine learning models require a training procedure based on running stochastic gradient descent. A key element for the efficiency of those algorithms is the choice of the learning rate schedule. While finding good learning rates schedules using Bayesian optimisation has been tackled by several authors, adapting it dynamically in a data-driven way is an open question. This is of high practical importance to users that need to train a single, expensive model. To tackle this problem, we introduce an original probabilistic model for traces of optimisers, based on latent Gaussian processes a…
University of Toronto（多伦多大学）；Harvard University（哈佛大学）
Machine learning algorithms frequently require careful tuning of model hyperparameters, regularization terms, and optimization parameters. Unfortunately, this tuning is often a "black art" that requires expert experience, unwritten rules of thumb, or sometimes brute-force search. Much more appealing is the idea of developing automatic approaches which can optimize the performance of a given learning algorithm to the task at hand. In this work, we consider the automatic tuning problem within the framework of Bayesian optimization, in which a learning algorithm's generalization performance is mo…
We consider the bridge linear regression modeling, which can produce a sparse or non-sparse model. A crucial point in the model building process is the selection of adjusted parameters including a regularization parameter and a tuning parameter in bridge regression models. The choice of the adjusted parameters can be viewed as a model selection and evaluation problem. We propose a model selection criterion for evaluating bridge regression models in terms of Bayesian approach. This selection criterion enables us to select the adjusted parameters objectively. We investigate the effectiveness of …
We introduce a means of automating machine learning (ML) for big data tasks, by performing scalable stochastic Bayesian optimisation of ML algorithm parameters and hyper-parameters. More often than not, the critical tuning of ML algorithm parameters has relied on domain expertise from experts, along with laborious hand-tuning, brute search or lengthy sampling runs. Against this background, Bayesian optimisation is finding increasing use in automating parameter tuning, making ML algorithms accessible even to non-experts. However, the state of the art in Bayesian optimisation is incapable of sca…
Centro Universitario de la Defensa（国防大学中心）；SigOpt, Inc.（西格优化公司）
Bayesian optimization has become a fundamental global optimization algorithm in many problems where sample efficiency is of paramount importance. Recently, there has been proposed a large number of new applications in fields such as robotics, machine learning, experimental design, simulation, etc. In this paper, we focus on several problems that appear in robotics and autonomous systems: algorithm tuning, automatic control and intelligent design. All those problems can be mapped to global optimization problems. However, they become hard optimization problems. Bayesian optimization internally u…
A common analytical problem in neuroscience is the interpretation of neural activity with respect to sensory input or behavioral output. This is typically achieved by regressing measured neural activity against known stimuli or behavioral variables to produce a "tuning function" for each neuron. Unfortunately, because this approach handles neurons individually, it cannot take advantage of simultaneous measurements from spatially adjacent neurons that often have similar tuning properties. On the other hand, sharing information between adjacent neurons can errantly degrade estimates of tuning fu…
University of Copenhagen（哥本哈根大学）；Erasmus Medical Center（伊拉斯谟医学中心）
Suppose one is faced with the challenge of tissue segmentation in MR images, without annotators at their center to provide labeled training data. One option is to go to another medical center for a trained classifier. Sadly, tissue classifiers do not generalize well across centers due to voxel intensity shifts caused by center-specific acquisition protocols. However, certain aspects of segmentations, such as spatial smoothness, remain relatively consistent and can be learned separately. Here we present a smoothness prior that is fit to segmentations produced at another medical center. This inf…
In this paper we develop and study adaptive empirical Bayesian smoothing splines. These are smoothing splines with both smoothing parameter and penalty order determined via the empirical Bayes method from the marginal likelihood of the model. The selected order and smoothing parameter are used to construct adaptive credible sets with good frequentist coverage for the underlying regression function. We use these credible sets as a proxy to show the superior performance of adaptive empirical Bayesian smoothing splines compared to frequentist smoothing splines.
Bayesian Optimisation (BO) refers to a suite of techniques for global optimisation of expensive black box functions, which use introspective Bayesian models of the function to efficiently search for the optimum. While BO has been applied successfully in many applications, modern optimisation tasks usher in new challenges where conventional methods fail spectacularly. In this work, we present Dragonfly, an open source Python library for scalable and robust BO. Dragonfly incorporates multiple recently developed methods that allow BO to be applied in challenging real world settings; these include…
Local Bayesian Optimization for Controller Tuning with Crash Constraints
Institute of Automatic Control, RWTH Aachen University（亚琛工业大学自动控制研究所）；Institute for Data Science in Mechanical Engineering, RWTH Aachen University（亚琛工业大学机械工程数据科学研究所）
Recently, a novel method for developing filtering algorithms, based on the interconnection of two Bayesian filters and called double Bayesian filtering, has been proposed. In this manuscript we show that the same conceptual approach can be exploited to devise a new smoothing method, called double Bayesian smoothing. A double Bayesian smoother combines a double Bayesian filter, employed in its forward pass, with the interconnection of two backward information filters used in its backward pass. As a specific application of our general method, a detailed derivation of double Bayesian smoothing al…
Alleviating Hyperparameter-Tuning Burden in SVM Classifiers for Pulmonary Nodules Diagnosis with Multi-Task Bayesian Optimization
Yau Mathematical Sciences Center Tsinghua University（姚数学科学中心清华大学）；The First Affiliated Hospital of Guangzhou Medical University（广州医科大学第一附属医院）；China State Key Laboratory of Respiratory Disease（中国呼吸疾病国家重点实验室）；Academy of Mathematics and Systems Science Chinese Academy of Sciences（数学科学学院中国科学院）；University of Chinese Academy of Sciences（中国科学院大学）；Department of Thoracic Surgery and Oncology The First Affiliated Hospital of Guangzhou Medical University（胸外科与肿瘤科广州医科大学第一附属医院）
We introduce a methodology for robust Bayesian estimation with robust divergence (e.g., density power divergence or γ-divergence), indexed by a single tuning parameter. It is well known that the posterior density induced by robust divergence gives highly robust estimators against outliers if the tuning parameter is appropriately and carefully chosen. In a Bayesian framework, one way to find the optimal tuning parameter would be using evidence (marginal likelihood). However, we numerically illustrate that evidence induced by the density power divergence does not work to select the optimal tunin…
Bayesian Optimization for Hyperparameters Tuning in Neural Networks
Facoltà di Ingegneria dell’Informazione, Informatica e Statistica（信息、计算机与统计工程学院）；Dipartimento di Ingegneria Informatica, Automatica e Gestionale（信息、自动化与管理工程系）
Aalborg University（奥尔堡大学）；University of Copenhagen（哥本哈根大学）
We propose Unity Smoothing (US) for handling inconsistencies between a Bayesian network model and new unseen observations. We show that prediction accuracy, using the junction tree algorithm with US is comparable to that of Laplace smoothing. Moreover, in applications were sparsity of the data structures is utilized, US outperforms Laplace smoothing in terms of memory usage. Furthermore, we detail how to avoid redundant calculations that must otherwise be performed during the message passing scheme in the junction tree algorithm which we refer to as Unity Propagation (UP). Experimental results…
This paper presents algorithms for temporal parallelization of Bayesian smoothers. We define the elements and the operators to pose these problems as the solutions to all-prefix-sums operations for which efficient parallel scan-algorithms are available. We present the temporal parallelization of the general Bayesian filtering and smoothing equations and specialize them to linear/Gaussian models. The advantage of the proposed algorithms is that they reduce the linear complexity of standard smoothing algorithms with respect to time to logarithmic.
Bayesian optimization has recently emerged as a popular and efficient tool for global optimization and hyperparameter tuning. Currently, the established Bayesian optimization practice requires a user-defined bounding box which is assumed to contain the optimizer. However, when little is known about the probed objective function, it can be difficult to prescribe such bounds. In this work we modify the standard Bayesian optimization framework in a principled way to allow automatic resizing of the search space. We introduce two alternative methods and compare them on two common synthetic benchmar…
Matrix and tensor completion are frameworks for a wide range of problems, including collaborative filtering, missing data, and image reconstruction. Missing entries are estimated by leveraging an assumption that the matrix or tensor is low-rank. Most existing Bayesian techniques encourage rank-sparsity by modelling factorized matrices and tensors with Normal-Gamma priors. However, the Horseshoe prior and other "global-local" formulations provide tuning-parameter-free solutions which may better achieve simultaneous rank-sparsity and missing-value recovery. We find these global-local priors outp…
We study a Bayesian approach to estimating a smooth function in the context of regression or classification problems on large graphs. We derive theoretical results that show how asymptotically optimal Bayesian regularization can be achieved under an asymptotic shape assumption on the underlying graph and a smoothness condition on the target function, both formulated in terms of the graph Laplacian. The priors we study are randomly scaled Gaussians with precision operators involving the Laplacian of the graph.
Weak in the NEES?: Auto-tuning Kalman Filters with Bayesian Optimization
Department of Computer Science（计算机科学系）；University of Colorado Boulder（科罗拉多大学博尔德分校）；University College London（伦敦大学学院）；Smead Aerospace Engineering Sciences（Smead航空航天工程科学系）
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.
Recently, a novel method for developing filtering algorithms, based on the parallel concatenation of Bayesian filters and called turbo filtering, has been proposed. In this manuscript we show how the same conceptual approach can be exploited to devise a new smoothing method, called turbo smoothing. A turbo smoother combines a turbo filter, employed in its forward pass, with the parallel concatenation of two backward information filters used in its backward pass. As a specific application of our general theory, a detailed derivation of two turbo smoothing algorithms for conditionally linear Gau…
Netherlands eScience Center（荷兰电子科学中心）；University of Amsterdam（阿姆斯特丹大学）
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 no…
ETH Zurich（苏黎世联邦理工学院）；Siemens Switzerland Ltd.（西门子瑞士有限公司）
We tune one of the most common heating, ventilation, and air conditioning (HVAC) control loops, namely the temperature control of a room. For economical and environmental reasons, it is of prime importance to optimize the performance of this system. Buildings account from 20 to 40% of a country energy consumption, and almost 50% of it comes from HVAC systems. Scenario projections predict a 30% decrease in heating consumption by 2050 due to efficiency increase. Advanced control techniques can improve performance; however, the proportional-integral-derivative (PID) control is typically used due …
Radial basis functions are a common mathematical tool used to construct a smooth interpolating function from a set of data points. A spatial prior based on thin-plate spline radial basis functions can be easily implemented resulting in a posterior that can be sampled directly using Monte Carlo integration, avoiding the computational burden and potential inefficiency of an Monte Carlo Markov Chain (MCMC) sampling scheme. The derivation of the prior and sampling scheme are demonstrated.
Graphs have been commonly used to represent complex data structures. In models dealing with graph-structured data, multivariate parameters may not only exhibit sparse patterns but have structured sparsity and smoothness in the sense that both zero and non-zero parameters tend to cluster together. We propose a new prior for high-dimensional parameters with graphical relations, referred to as the Tree-based Low-rank Horseshoe (T-LoHo) model, that generalizes the popular univariate Bayesian horseshoe shrinkage prior to the multivariate setting to detect structured sparsity and smoothness simultan…
This paper presents a novel Bayesian strategy for the estimation of smooth signals corrupted by Gaussian noise. The method assumes a smooth evolution of a succession of continuous signals that can have a numerical or an analytical expression with respect to some parameters. The Bayesian model proposed takes into account the Gaussian properties of the noise and the smooth evolution of the successive signals. In addition, a gamma Markov random field prior is assigned to the signal energies and to the noise variances to account for their known properties. The resulting posterior distribution is m…
The smoothing spline is one of the most popular curve-fitting methods, partly because of empirical evidence supporting its effectiveness and partly because of its elegant mathematical formulation. However, there are two obstacles that restrict the use of smoothing spline in practical statistical work. Firstly, it becomes computationally prohibitive for large data sets because the number of basis functions roughly equals the sample size. Secondly, its global smoothing parameter can only provide constant amount of smoothing, which often results in poor performances when estimating inhomogeneous …
We consider nonparametric estimation of a mixed discrete-continuous distribution under anisotropic smoothness conditions and possibly increasing number of support points for the discrete part of the distribution. For these settings, we derive lower bounds on the estimation rates in the total variation distance. Next, we consider a nonparametric mixture of normals model that uses continuous latent variables for the discrete part of the observations. We show that the posterior in this model contracts at rates that are equal to the derived lower bounds up to a log factor. Thus, Bayesian mixture o…
We show how to extract the implicit copula of a response vector from a Bayesian regularized regression smoother with Gaussian disturbances. The copula can be used to compare smoothers that employ different shrinkage priors and function bases. We illustrate with three popular choices of shrinkage priors --- a pairwise prior, the horseshoe prior and a g prior augmented with a point mass as employed for Bayesian variable selection --- and both univariate and multivariate function bases. The implicit copulas are high-dimensional, have flexible dependence structures that are far from that of a Gaus…
Data-driven adaptive building thermal controller tuning with constraints: A primal-dual contextual Bayesian optimization approach
Swiss Federal Laboratories for Materials Science and Technology (Empa)（瑞士联邦材料科学与技术实验室（Empa））；Swiss Federal Institute of Technology Lausanne (EPFL)（洛桑瑞士联邦理工学院（EPFL））
This paper proposes a new Bayesian strategy for the smooth estimation of altimetric parameters. The altimetric signal is assumed to be corrupted by a thermal and speckle noise distributed according to an independent and non identically Gaussian distribution. We introduce a prior enforcing a smooth temporal evolution of the altimetric parameters which improves their physical interpretation. The posterior distribution of the resulting model is optimized using a gradient descent algorithm which allows us to compute the maximum a posteriori estimator of the unknown model parameters. This algorithm…
