We present ease.ml, a declarative machine learning service platform we built to support more than ten research groups outside the computer science departments at ETH Zurich for their machine learning needs. With ease.ml, a user defines the high-level schema of a machine learning application and submits the task via a Web interface. The system automatically deals with the rest, such as model selection and data movement. In this paper, we describe the ease.ml architecture and focus on a novel technical problem introduced by ease.ml regarding resource allocation. We ask, as a "service provider" that manages a shared cluster of machines among all our users running machine learning workloads, what is the resource allocation strategy that maximizes the global satisfaction of all our users? Resource allocation is a critical yet subtle issue in this multi-tenant scenario, as we have to balance between efficiency and fairness. We first formalize the problem that we call multi-tenant model selection, aiming for minimizing the total regret of all users running automatic model selection tasks. We then develop a novel algorithm that combines multi-armed bandits with Bayesian optimization and prove a regret bound under the multi-tenant setting. Finally, we report our evaluation of ease.ml on synthetic data and on one service we are providing to our users, namely, image classification with deep neural networks. Our experimental evaluation results show that our proposed solution can be up to 9.8x faster in achieving the same global quality for all users as the two popular heuristics used by our users before ease.ml.
We aimed to evaluate computer-aided diagnosis (CADx) system for lung nodule classification focusing on (i) usefulness of gradient tree boosting (XGBoost) and (ii) effectiveness of parameter optimization using Bayesian optimization (Tree Parzen Estimator, TPE) and random search. 99 lung nodules (62 lung cancers and 37 benign lung nodules) were included from public databases of CT images. A variant of local binary pattern was used for calculating feature vectors. Support vector machine (SVM) or XGBoost was trained using the feature vectors and their labels. TPE or random search was used for parameter optimization of SVM and XGBoost. Leave-one-out cross-validation was used for optimizing and evaluating the performance of our CADx system. Performance was evaluated using area under the curve (AUC) of receiver operating characteristic analysis. AUC was calculated 10 times, and its average was obtained. The best averaged AUC of SVM and XGBoost were 0.850 and 0.896, respectively; both were obtained using TPE. XGBoost was generally superior to SVM. Optimal parameters for achieving high AUC were obtained with fewer numbers of trials when using TPE, compared with random search. In conclusion, XGBoost was better than SVM for classifying lung nodules. TPE was more efficient than random search for parameter optimization.
Some real-world problems revolve to solve the optimization problem \max_{x\in\mathcal{X}}f\left(x\right) where f\left(.\right) is a black-box function and X might be the set of non-vectorial objects (e.g., distributions) where we can only define a symmetric and non-negative similarity score on it. This setting requires a novel view for the standard framework of Bayesian Optimization that generalizes the core insightful spirit of this framework. With this spirit, in this paper, we propose Analogical-based Bayesian Optimization that can maximize black-box function over a domain where only a similarity score can be defined. Our pathway is as follows: we first base on the geometric view of Gaussian Processes (GP) to define the concept of influence level that allows us to analytically represent predictive means and variances of GP posteriors and base on that view to enable replacing kernel similarity by a more genetic similarity score. Furthermore, we also propose two strategies to find a batch of query points that can efficiently handle high dimensional data.
We devise an algorithm using a Bayesian optimization framework in conjunction with contextual visual data for the efficient localization of objects in still images. Recent research has demonstrated substantial progress in object localization and related tasks for computer vision. However, many current state-of-the-art object localization procedures still suffer from inaccuracy and inefficiency, in addition to failing to provide a principled and interpretable system amenable to high-level vision tasks. We address these issues with the current research. Our method encompasses an active search procedure that uses contextual data to generate initial bounding-box proposals for a target object. We train a convolutional neural network to approximate an offset distance from the target object. Next, we use a Gaussian Process to model this offset response signal over the search space of the target. We then employ a Bayesian active search for accurate localization of the target. In experiments, we compare our approach to a state-of-theart bounding-box regression method for a challenging pedestrian localization task. Our method exhibits a substantial improvement over this baseline regression method.
Finding optimal feedback controllers for nonlinear dynamic systems from data is hard. Recently, Bayesian optimization (BO) has been proposed as a powerful framework for direct controller tuning from experimental trials. For selecting the next query point and finding the global optimum, BO relies on a probabilistic description of the latent objective function, typically a Gaussian process (GP). As is shown herein, GPs with a common kernel choice can, however, lead to poor learning outcomes on standard quadratic control problems. For a first-order system, we construct two kernels that specifically leverage the structure of the well-known Linear Quadratic Regulator (LQR), yet retain the flexibility of Bayesian nonparametric learning. Simulations of uncertain linear and nonlinear systems demonstrate that the LQR kernels yield superior learning performance.
Real-world robots are becoming increasingly complex and commonly act in poorly understood environments where it is extremely challenging to model or learn their true dynamics. Therefore, it might be desirable to take a task-specific approach, wherein the focus is on explicitly learning the dynamics model which achieves the best control performance for the task at hand, rather than learning the true dynamics. In this work, we use Bayesian optimization in an active learning framework where a locally linear dynamics model is learned with the intent of maximizing the control performance, and used in conjunction with optimal control schemes to efficiently design a controller for a given task. This model is updated directly based on the performance observed in experiments on the physical system in an iterative manner until a desired performance is achieved. We demonstrate the efficacy of the proposed approach through simulations and real experiments on a quadrotor testbed.
Bayesian optimization (BO) is a global optimization strategy designed to find the minimum of an expensive black-box function, typically defined on a compact subset of $\mathcal{R}^d$, by using a Gaussian process (GP) as a surrogate model for the objective. Although currently available acquisition functions address this goal with different degree of success, an over-exploration effect of the contour of the search space is typically observed. However, in problems like the configuration of machine learning algorithms, the function domain is conservatively large and with a high probability the global minimum does not sit on the boundary of the domain. We propose a method to incorporate this knowledge into the search process by adding virtual derivative observations in the \gp at the boundary of the search space. We use the properties of GPs to impose conditions on the partial derivatives of the objective. The method is applicable with any acquisition function, it is easy to use and consistently reduces the number of evaluations required to optimize the objective irrespective of the acquisition used. We illustrate the benefits of our approach in an extensive experimental comparison.
In order for robots to perform mission-critical tasks, it is essential that they are able to quickly adapt to changes in their environment as well as to injuries and or other bodily changes. Deep reinforcement learning has been shown to be successful in training robot control policies for operation in complex environments. However, existing methods typically employ only a single policy. This can limit the adaptability since a large environmental modification might require a completely different behavior compared to the learning environment. To solve this problem, we propose Map-based Multi-Policy Reinforcement Learning (MMPRL), which aims to search and store multiple policies that encode different behavioral features while maximizing the expected reward in advance of the environment change. Thanks to these policies, which are stored into a multi-dimensional discrete map according to its behavioral feature, adaptation can be performed within reasonable time without retraining the robot. An appropriate pre-trained policy from the map can be recalled using Bayesian optimization. Our experiments show that MMPRL enables robots to quickly adapt to large changes without requiring any prior knowledge on the type of injuries that could occur. A highlight of the learned behaviors can be found here: https://youtu.be/QwInbilXNOE .
Document image binarization is often a challenging task due to various forms of degradation. Although there exist several binarization techniques in literature, the binarized image is typically sensitive to control parameter settings of the employed technique. This paper presents an automatic document image binarization algorithm to segment the text from heavily degraded document images. The proposed technique uses a two band-pass filtering approach for background noise removal, and Bayesian optimization for automatic hyperparameter selection for optimal results. The effectiveness of the proposed binarization technique is empirically demonstrated on the Document Image Binarization Competition (DIBCO) and the Handwritten Document Image Binarization Competition (H-DIBCO) datasets.
Development systems for deep learning (DL), such as Theano, Torch, TensorFlow, or MXNet, are easy-to-use tools for creating complex neural network models. Since gradient computations are automatically baked in, and execution is mapped to high performance hardware, these models can be trained end-to-end on large amounts of data. However, it is currently not easy to implement many basic machine learning primitives in these systems (such as Gaussian processes, least squares estimation, principal components analysis, Kalman smoothing), mainly because they lack efficient support of linear algebra primitives as differentiable operators. We detail how a number of matrix decompositions (Cholesky, LQ, symmetric eigen) can be implemented as differentiable operators. We have implemented these primitives in MXNet, running on CPU and GPU in single and double precision. We sketch use cases of these new operators, learning Gaussian process and Bayesian linear regression models, where we demonstrate very substantial reductions in implementation complexity and running time compared to previous codes. Our MXNet extension allows end-to-end learning of hybrid models, which combine deep neural networks (DNNs) with Bayesian concepts, with applications in advanced Gaussian process models, scalable Bayesian optimization, and Bayesian active learning.
Computational models in fields such as computational neuroscience are often evaluated via stochastic simulation or numerical approximation. Fitting these models implies a difficult optimization problem over complex, possibly noisy parameter landscapes. Bayesian optimization (BO) has been successfully applied to solving expensive black-box problems in engineering and machine learning. Here we explore whether BO can be applied as a general tool for model fitting. First, we present a novel hybrid BO algorithm, Bayesian adaptive direct search (BADS), that achieves competitive performance with an affordable computational overhead for the running time of typical models. We then perform an extensive benchmark of BADS vs. many common and state-of-the-art nonconvex, derivative-free optimizers, on a set of model-fitting problems with real data and models from six studies in behavioral, cognitive, and computational neuroscience. With default settings, BADS consistently finds comparable or better solutions than other methods, including `vanilla' BO, showing great promise for advanced BO techniques, and BADS in particular, as a general model-fitting tool.
We consider parallel global optimization of derivative-free expensive-to-evaluate functions, and propose an efficient method based on stochastic approximation for implementing a conceptual Bayesian optimization algorithm proposed by Ginsbourger et al. (2007). At the heart of this algorithm is maximizing the information criterion called the "multi-points expected improvement'', or the q-EI. To accomplish this, we use infinitessimal perturbation analysis (IPA) to construct a stochastic gradient estimator and show that this estimator is unbiased. We also show that the stochastic gradient ascent algorithm using the constructed gradient estimator converges to a stationary point of the q-EI surface, and therefore, as the number of multiple starts of the gradient ascent algorithm and the number of steps for each start grow large, the one-step Bayes optimal set of points is recovered. We show in numerical experiments that our method for maximizing the q-EI is faster than methods based on closed-form evaluation using high-dimensional integration, when considering many parallel function evaluations, and is comparable in speed when considering few. We also show that the resulting one-step Bayes optimal algorithm for parallel global optimization finds high-quality solutions with fewer evaluations than a heuristic based on approximately maximizing the q-EI. A high-quality open source implementation of this algorithm is available in the open source Metrics Optimization Engine (MOE).
Sample efficiency is important when optimizing parameters of locomotion controllers, since hardware experiments are time consuming and expensive. Bayesian Optimization, a sample-efficient optimization framework, has recently been widely applied to address this problem, but further improvements in sample efficiency are needed for practical applicability to real-world robots and high-dimensional controllers. To address this, prior work has proposed using domain expertise for constructing custom distance metrics for locomotion. In this work we show how to learn such a distance metric automatically. We use a neural network to learn an informed distance metric from data obtained in high-fidelity simulations. We conduct experiments on two different controllers and robot architectures. First, we demonstrate improvement in sample efficiency when optimizing a 5-dimensional controller on the ATRIAS robot hardware. We then conduct simulation experiments to optimize a 16-dimensional controller for a 7-link robot model and obtain significant improvements even when optimizing in perturbed environments. This demonstrates that our approach is able to enhance sample efficiency for two different controllers, hence is a fitting candidate for further experiments on hardware in the future.
A novel Python framework for Bayesian optimization known as GPflowOpt is introduced. The package is based on the popular GPflow library for Gaussian processes, leveraging the benefits of TensorFlow including automatic differentiation, parallelization and GPU computations for Bayesian optimization. Design goals focus on a framework that is easy to extend with custom acquisition functions and models. The framework is thoroughly tested and well documented, and provides scalability. The current released version of GPflowOpt includes some standard single-objective acquisition functions, the state-of-the-art max-value entropy search, as well as a Bayesian multi-objective approach. Finally, it permits easy use of custom modeling strategies implemented in GPflow.
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 Bayesian Optimization to tune an Artificial Neural Network used to learn the XOR function, with the result of achieving higher prediction accuracy.
Automatic Chemical Design is a framework for generating novel molecules with optimized properties. The original scheme, featuring Bayesian optimization over the latent space of a variational autoencoder, suffers from the pathology that it tends to produce invalid molecular structures. First, we demonstrate empirically that this pathology arises when the Bayesian optimization scheme queries latent points far away from the data on which the variational autoencoder has been trained. Secondly, by reformulating the search procedure as a constrained Bayesian optimization problem, we show that the effects of this pathology can be mitigated, yielding marked improvements in the validity of the generated molecules. We posit that constrained Bayesian optimization is a good approach for solving this class of training set mismatch in many generative tasks involving Bayesian optimization over the latent space of a variational autoencoder.
Bayesian optimization is a sample-efficient approach to solving global optimization problems. Along with a surrogate model, this approach relies on theoretically motivated value heuristics (acquisition functions) to guide the search process. Maximizing acquisition functions yields the best performance; unfortunately, this ideal is difficult to achieve since optimizing acquisition functions per se is frequently non-trivial. This statement is especially true in the parallel setting, where acquisition functions are routinely non-convex, high-dimensional, and intractable. Here, we demonstrate how many popular acquisition functions can be formulated as Gaussian integrals amenable to the reparameterization trick and, ensuingly, gradient-based optimization. Further, we use this reparameterized representation to derive an efficient Monte Carlo estimator for the upper confidence bound acquisition function in the context of parallel selection.
Hyperparameter optimization aims to find the optimal hyperparameter configuration of a machine learning model, which provides the best performance on a validation dataset. Manual search usually leads to get stuck in a local hyperparameter configuration, and heavily depends on human intuition and experience. A simple alternative of manual search is random/grid search on a space of hyperparameters, which still undergoes extensive evaluations of validation errors in order to find its best configuration. Bayesian optimization that is a global optimization method for black-box functions is now popular for hyperparameter optimization, since it greatly reduces the number of validation error evaluations required, compared to random/grid search. Bayesian optimization generally finds the best hyperparameter configuration from random initialization without any prior knowledge. This motivates us to let Bayesian optimization start from the configurations that were successful on similar datasets, which are able to remarkably minimize the number of evaluations. In this paper, we propose deep metric learning to learn meta-features over datasets such that the similarity over them is effectively measured by Euclidean distance between their associated meta-features. To this end, we introduce a Siamese network composed of deep feature and meta-feature extractors, where deep feature extractor provides a semantic representation of each instance in a dataset and meta-feature extractor aggregates a set of deep features to encode a single representation over a dataset. Then, our learned meta-features are used to select a few datasets similar to the new dataset, so that hyperparameters in similar datasets are adopted as initializations to warm-start Bayesian hyperparameter optimization.
While selecting the hyper-parameters of Neural Networks (NNs) has been so far treated as an art, the emergence of more complex, deeper architectures poses increasingly more challenges to designers and Machine Learning (ML) practitioners, especially when power and memory constraints need to be considered. In this work, we propose HyperPower, a framework that enables efficient Bayesian optimization and random search in the context of power- and memory-constrained hyper-parameter optimization for NNs running on a given hardware platform. HyperPower is the first work (i) to show that power consumption can be used as a low-cost, a priori known constraint, and (ii) to propose predictive models for the power and memory of NNs executing on GPUs. Thanks to HyperPower, the number of function evaluations and the best test error achieved by a constraint-unaware method are reached up to 112.99x and 30.12x faster, respectively, while never considering invalid configurations. HyperPower significantly speeds up the hyper-parameter optimization, achieving up to 57.20x more function evaluations compared to constraint-unaware methods for a given time interval, effectively yielding significant accuracy improvements by up to 67.6%.
Motivated by the increasing integration among electricity markets, in this paper we propose two different methods to incorporate market integration in electricity price forecasting and to improve the predictive performance. First, we propose a deep neural network that considers features from connected markets to improve the predictive accuracy in a local market. To measure the importance of these features, we propose a novel feature selection algorithm that, by using Bayesian optimization and functional analysis of variance, evaluates the effect of the features on the algorithm performance. In addition, using market integration, we propose a second model that, by simultaneously predicting prices from two markets, improves the forecasting accuracy even further. As a case study, we consider the electricity market in Belgium and the improvements in forecasting accuracy when using various French electricity features. We show that the two proposed models lead to improvements that are statistically significant. Particularly, due to market integration, the predictive accuracy is improved from 15.7% to 12.5% sMAPE (symmetric mean absolute percentage error). In addition, we show that the proposed feature selection algorithm is able to perform a correct assessment, i.e. to discard the irrelevant features.