We propose a novel sparse spectrum approximation of Gaussian process (GP) tailored for Bayesian optimization. Whilst the current sparse spectrum methods provide desired approximations for regression problems, it is observed that this particular form of sparse approximations generates an overconfident GP, i.e. it produces less epistemic uncertainty than the original GP. Since the balance between predictive mean and the predictive variance is the key determinant to the success of Bayesian optimization, the current sparse spectrum methods are less suitable for it. We derive a new regularized marginal likelihood for finding the optimal frequencies to fix this over-confidence issue, particularly for Bayesian optimization. The regularizer trades off the accuracy in the model fitting with a targeted increase in the predictive variance of the resultant GP. Specifically, we use the entropy of the global maximum distribution from the posterior GP as the regularizer that needs to be maximized. Since this distribution cannot be calculated analytically, we first propose a Thompson sampling based approach and then a more efficient sequential Monte Carlo based approach to estimate it. Later, we also show that the Expected Improvement acquisition function can be used as a proxy for the maximum distribution, thus making the whole process further efficient. Experiments show considerable improvement to Bayesian optimization convergence rate over the vanilla sparse spectrum method and over a full GP when its covariance matrix is ill-conditioned due to the presence of a large number of observations.
Efficient optimisation of black-box problems that comprise both continuous and categorical inputs is important, yet poses significant challenges. We propose a new approach, Continuous and Categorical Bayesian Optimisation (CoCaBO), which combines the strengths of multi-armed bandits and Bayesian optimisation to select values for both categorical and continuous inputs. We model this mixed-type space using a Gaussian Process kernel, designed to allow sharing of information across multiple categorical variables, each with multiple possible values; this allows CoCaBO to leverage all available data efficiently. We extend our method to the batch setting and propose an efficient selection procedure that dynamically balances exploration and exploitation whilst encouraging batch diversity. We demonstrate empirically that our method outperforms existing approaches on both synthetic and real-world optimisation tasks with continuous and categorical inputs.
Efficient approximation lies at the heart of large-scale machine learning problems. In this paper, we propose a novel, robust maximum entropy algorithm, which is capable of dealing with hundreds of moments and allows for computationally efficient approximations. We showcase the usefulness of the proposed method, its equivalence to constrained Bayesian variational inference and demonstrate its superiority over existing approaches in two applications, namely, fast log determinant estimation and information-theoretic Bayesian optimisation.
The performance of a Convolutional Neural Network (CNN) depends on its hyperparameters, like the number of layers, kernel sizes, or the learning rate for example. Especially in smaller networks and applications with limited computational resources, optimisation is key. We present a fast and efficient approach for CNN architecture selection. Taking into account time consumption, precision and robustness, we develop a heuristic to quickly and reliably assess a network's performance. In combination with Bayesian optimisation (BO), to effectively cover the vast parameter space, our contribution offers a plain and powerful architecture search for this machine learning technique.
We consider Bayesian inference when only a limited number of noisy log-likelihood evaluations can be obtained. This occurs for example when complex simulator-based statistical models are fitted to data, and synthetic likelihood (SL) method is used to form the noisy log-likelihood estimates using computationally costly forward simulations. We frame the inference task as a sequential Bayesian experimental design problem, where the log-likelihood function is modelled with a hierarchical Gaussian process (GP) surrogate model, which is used to efficiently select additional log-likelihood evaluation locations. Motivated by recent progress in the related problem of batch Bayesian optimisation, we develop various batch-sequential design strategies which allow to run some of the potentially costly simulations in parallel. We analyse the properties of the resulting method theoretically and empirically. Experiments with several toy problems and simulation models suggest that our method is robust, highly parallelisable, and sample-efficient.
Many expensive black-box optimisation problems are sensitive to their inputs. In these problems it makes more sense to locate a region of good designs, than a single-possibly fragile-optimal design. Expensive black-box functions can be optimised effectively with Bayesian optimisation, where a Gaussian process is a popular choice as a prior over the expensive function. We propose a method for robust optimisation using Bayesian optimisation to find a region of design space in which the expensive function's performance is relatively insensitive to the inputs whilst retaining a good quality. This is achieved by sampling realisations from a Gaussian process that is modelling the expensive function, and evaluating the improvement for each realisation. The expectation of these improvements can be optimised cheaply with an evolutionary algorithm to determine the next location at which to evaluate the expensive function. We describe an efficient process to locate the optimum expected improvement. We show empirically that evaluating the expensive function at the location in the candidate uncertainty region about which the model is most uncertain, or at random, yield the best convergence in contrast to exploitative schemes. We illustrate our method on six test functions in two, five, and ten dimensions, and demonstrate that it is able to outperform two state-of-the-art approaches from the literature. We also demonstrate our method one two real-world problems in 4 and 8 dimensions, which involve training robot arms to push objects onto targets.
Advances in variational inference enable parameterisation of probabilistic models by deep neural networks. This combines the statistical transparency of the probabilistic modelling framework with the representational power of deep learning. Yet, due to a problem known as posterior collapse, it is difficult to estimate such models in the context of language modelling effectively. We concentrate on one such model, the variational auto-encoder, which we argue is an important building block in hierarchical probabilistic models of language. This paper contributes a sober view of the problem, a survey of techniques to address it, novel techniques, and extensions to the model. To establish a ranking of techniques, we perform a systematic comparison using Bayesian optimisation and find that many techniques perform reasonably similar, given enough resources. Still, a favourite can be named based on convenience. We also make several empirical observations and recommendations of best practices that should help researchers interested in this exciting field.
We introduce a unified probabilistic framework for solving sequential decision making problems ranging from Bayesian optimisation to contextual bandits and reinforcement learning. This is accomplished by a probabilistic model-based approach that explains observed data while capturing predictive uncertainty during the decision making process. Crucially, this probabilistic model is chosen to be a Meta-Learning system that allows learning from a distribution of related problems, allowing data efficient adaptation to a target task. As a suitable instantiation of this framework, we explore the use of Neural processes due to statistical and computational desiderata. We apply our framework to a broad range of problem domains, such as control problems, recommender systems and adversarial attacks on RL agents, demonstrating an efficient and general black-box learning approach.
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 better methods for handling higher dimensional domains, methods for handling multi-fidelity evaluations when cheap approximations of an expensive function are available, methods for optimising over structured combinatorial spaces, such as the space of neural network architectures, and methods for handling parallel evaluations. Additionally, we develop new methodological improvements in BO for selecting the Bayesian model, selecting the acquisition function, and optimising over complex domains with different variable types and additional constraints. We compare Dragonfly to a suite of other packages and algorithms for global optimisation and demonstrate that when the above methods are integrated, they enable significant improvements in the performance of BO. The Dragonfly library is available at dragonfly.github.io.
Bayesian optimisation (BO) has been a successful approach to optimise functions which are expensive to evaluate and whose observations are noisy. Classical BO algorithms, however, do not account for errors about the location where observations are taken, which is a common issue in problems with physical components. In these cases, the estimation of the actual query location is also subject to uncertainty. In this context, we propose an upper confidence bound (UCB) algorithm for BO problems where both the outcome of a query and the true query location are uncertain. The algorithm employs a Gaussian process model that takes probability distributions as inputs. Theoretical results are provided for both the proposed algorithm and a conventional UCB approach within the uncertain-inputs setting. Finally, we evaluate each method's performance experimentally, comparing them to other input noise aware BO approaches on simulated scenarios involving synthetic and real data.
In this paper we consider the problem of finding stable maxima of expensive (to evaluate) functions. We are motivated by the optimisation of physical and industrial processes where, for some input ranges, small and unavoidable variations in inputs lead to unacceptably large variation in outputs. Our approach uses multiple gradient Gaussian Process models to estimate the probability that worst-case output variation for specified input perturbation exceeded the desired maxima, and these probabilities are then used to (a) guide the optimisation process toward solutions satisfying our stability criteria and (b) post-filter results to find the best stable solution. We exhibit our algorithm on synthetic and real-world problems and demonstrate that it is able to effectively find stable maxima.
Dynamic paired comparison models, such as Elo and Glicko, are frequently used for sports prediction and ranking players or teams. We present an alternative dynamic paired comparison model which uses a Gaussian Process (GP) as a prior for the time dynamics rather than the Markovian dynamics usually assumed. In addition, we show that the GP model can easily incorporate covariates. We derive an efficient approximate Bayesian inference procedure based on the Laplace Approximation and sparse linear algebra. We select hyperparameters by maximising their marginal likelihood using Bayesian Optimisation, comparing the results against random search. Finally, we fit and evaluate the model on the 2018 season of ATP tennis matches, where it performs competitively, outperforming Elo and Glicko on log loss, particularly when surface covariates are included.
The Bayesian Optimisation Algorithm (BOA) is an Estimation of Distribution Algorithm (EDA) that uses a Bayesian network as probabilistic graphical model (PGM). Determining the optimal Bayesian network structure given a solution sample is an NP-hard problem. This step should be completed at each iteration of BOA, resulting in a very time-consuming process. For this reason most implementations use greedy estimation algorithms such as K2. However, we show in this paper that significant changes in PGM structure do not occur so frequently, and can be particularly sparse at the end of evolution. A statistical study of BOA is thus presented to characterise a pattern of PGM adjustments that can be used as a guide to reduce the frequency of PGM updates during the evolutionary process. This is accomplished by proposing a new BOA-based optimisation approach (FBOA) whose PGM is not updated at each iteration. This new approach avoids the computational burden usually found in the standard BOA. The results compare the performances of both algorithms on an NK-landscape optimisation problem using the correlation between the ruggedness and the expected runtime over enumerated instances. The experiments show that FBOA presents competitive results while significantly saving computational time.
We present a multi-objective Bayesian optimisation algorithm that allows the user to express preference-order constraints on the objectives of the type "objective A is more important than objective B". These preferences are defined based on the stability of the obtained solutions with respect to preferred objective functions. Rather than attempting to find a representative subset of the complete Pareto front, our algorithm selects those Pareto-optimal points that satisfy these constraints. We formulate a new acquisition function based on expected improvement in dominated hypervolume (EHI) to ensure that the subset of Pareto front satisfying the constraints is thoroughly explored. The hypervolume calculation is weighted by the probability of a point satisfying the constraints from a gradient Gaussian Process model. We demonstrate our algorithm on both synthetic and real-world problems.
Batch Bayesian optimisation (BO) has been successfully applied to hyperparameter tuning using parallel computing, but it is wasteful of resources: workers that complete jobs ahead of others are left idle. We address this problem by developing an approach, Penalising Locally for Asynchronous Bayesian Optimisation on $k$ workers (PLAyBOOK), for asynchronous parallel BO. We demonstrate empirically the efficacy of PLAyBOOK and its variants on synthetic tasks and a real-world problem. We undertake a comparison between synchronous and asynchronous BO, and show that asynchronous BO often outperforms synchronous batch BO in both wall-clock time and number of function evaluations.
This paper is a step-by-step tutorial for fitting a mixture distribution to data. It merely assumes the reader has the background of calculus and linear algebra. Other required background is briefly reviewed before explaining the main algorithm. In explaining the main algorithm, first, fitting a mixture of two distributions is detailed and examples of fitting two Gaussians and Poissons, respectively for continuous and discrete cases, are introduced. Thereafter, fitting several distributions in general case is explained and examples of several Gaussians (Gaussian Mixture Model) and Poissons are again provided. Model-based clustering, as one of the applications of mixture distributions, is also introduced. Numerical simulations are also provided for both Gaussian and Poisson examples for the sake of better clarification.
During the development of AlphaGo, its many hyper-parameters were tuned with Bayesian optimization multiple times. This automatic tuning process resulted in substantial improvements in playing strength. For example, prior to the match with Lee Sedol, we tuned the latest AlphaGo agent and this improved its win-rate from 50% to 66.5% in self-play games. This tuned version was deployed in the final match. Of course, since we tuned AlphaGo many times during its development cycle, the compounded contribution was even higher than this percentage. It is our hope that this brief case study will be of interest to Go fans, and also provide Bayesian optimization practitioners with some insights and inspiration.
Integration over non-negative integrands is a central problem in machine learning (e.g. for model averaging, (hyper-)parameter marginalisation, and computing posterior predictive distributions). Bayesian Quadrature is a probabilistic numerical integration technique that performs promisingly when compared to traditional Markov Chain Monte Carlo methods. However, in contrast to easily-parallelised MCMC methods, Bayesian Quadrature methods have, thus far, been essentially serial in nature, selecting a single point to sample at each step of the algorithm. We deliver methods to select batches of points at each step, based upon those recently presented in the Batch Bayesian Optimisation literature. Such parallelisation significantly reduces computation time, especially when the integrand is expensive to sample.
Bayesian experimental design involves the optimal allocation of resources in an experiment, with the aim of optimising cost and performance. For implicit models, where the likelihood is intractable but sampling from the model is possible, this task is particularly difficult and therefore largely unexplored. This is mainly due to technical difficulties associated with approximating posterior distributions and utility functions. We devise a novel experimental design framework for implicit models that improves upon previous work in two ways. First, we use the mutual information between parameters and data as the utility function, which has previously not been feasible. We achieve this by utilising Likelihood-Free Inference by Ratio Estimation (LFIRE) to approximate posterior distributions, instead of the traditional approximate Bayesian computation or synthetic likelihood methods. Secondly, we use Bayesian optimisation in order to solve the optimal design problem, as opposed to the typically used grid search or sampling-based methods. We find that this increases efficiency and allows us to consider higher design dimensions.
Bayesian optimisation is a popular technique for hyperparameter learning but typically requires initial exploration even in cases where similar prior tasks have been solved. We propose to transfer information across tasks using learnt representations of training datasets used in those tasks. This results in a joint Gaussian process model on hyperparameters and data representations. Representations make use of the framework of distribution embeddings into reproducing kernel Hilbert spaces. The developed method has a faster convergence compared to existing baselines, in some cases requiring only a few evaluations of the target objective.