This paper describes Plumbing for Optimization with Asynchronous Parallelism (POAP) and the Python Surrogate Optimization Toolbox (pySOT). POAP is an event-driven framework for building and combining asynchronous optimization strategies, designed for global optimization of expensive functions where concurrent function evaluations are useful. POAP consists of three components: a worker pool capable of function evaluations, strategies to propose evaluations or other actions, and a controller that mediates the interaction between the workers and strategies. pySOT is a collection of synchronous and asynchronous surrogate optimization strategies, implemented in the POAP framework. We support the stochastic RBF method by Regis and Shoemaker along with various extensions of this method, and a general surrogate optimization strategy that covers most Bayesian optimization methods. We have implemented many different surrogate models, experimental designs, acquisition functions, and a large set of test problems. We make an extensive comparison between synchronous and asynchronous parallelism and find that the advantage of asynchronous computation increases as the variance of the evaluation time or number of processors increases. We observe a close to linear speed-up with 4, 8, and 16 processors in both the synchronous and asynchronous setting.
Bayesian Optimization (BO) is a framework for black-box optimization that is especially suitable for expensive cost functions. Among the main parts of a BO algorithm, the acquisition function is of fundamental importance, since it guides the optimization algorithm by translating the uncertainty of the regression model in a utility measure for each point to be evaluated. Considering such aspect, selection and design of acquisition functions are one of the most popular research topics in BO. Since no single acquisition function was proved to have better performance in all tasks, a well-established approach consists of selecting different acquisition functions along the iterations of a BO execution. In such an approach, the GP-Hedge algorithm is a widely used option given its simplicity and good performance. Despite its success in various applications, GP-Hedge shows an undesirable characteristic of accounting on all past performance measures of each acquisition function to select the next function to be used. In this case, good or bad values obtained in an initial iteration may impact the choice of the acquisition function for the rest of the algorithm. This fact may induce a dominant behavior of an acquisition function and impact the final performance of the method. Aiming to overcome such limitation, in this work we propose a variant of GP-Hedge, named No-PASt-BO, that reduce the influence of far past evaluations. Moreover, our method presents a built-in normalization that avoids the functions in the portfolio to have similar probabilities, thus improving the exploration. The obtained results on both synthetic and real-world optimization tasks indicate that No-PASt-BO presents competitive performance and always outperforms GP-Hedge.
Deep learning algorithms have achieved excellent performance lately in a wide range of fields (e.g., computer version). However, a severe challenge faced by deep learning is the high dependency on hyper-parameters. The algorithm results may fluctuate dramatically under the different configuration of hyper-parameters. Addressing the above issue, this paper presents an efficient Orthogonal Array Tuning Method (OATM) for deep learning hyper-parameter tuning. We describe the OATM approach in five detailed steps and elaborate on it using two widely used deep neural network structures (Recurrent Neural Networks and Convolutional Neural Networks). The proposed method is compared to the state-of-the-art hyper-parameter tuning methods including manually (e.g., grid search and random search) and automatically (e.g., Bayesian Optimization) ones. The experiment results state that OATM can significantly save the tuning time compared to the state-of-the-art methods while preserving the satisfying performance. The codes are open in GitHub (https://github.com/xiangzhang1015/OATM)
Robust machine learning is currently one of the most prominent topics which could potentially help shaping a future of advanced AI platforms that not only perform well in average cases but also in worst cases or adverse situations. Despite the long-term vision, however, existing studies on black-box adversarial attacks are still restricted to very specific settings of threat models (e.g., single distortion metric and restrictive assumption on target model's feedback to queries) and/or suffer from prohibitively high query complexity. To push for further advances in this field, we introduce a general framework based on an operator splitting method, the alternating direction method of multipliers (ADMM) to devise efficient, robust black-box attacks that work with various distortion metrics and feedback settings without incurring high query complexity. Due to the black-box nature of the threat model, the proposed ADMM solution framework is integrated with zeroth-order (ZO) optimization and Bayesian optimization (BO), and thus is applicable to the gradient-free regime. This results in two new black-box adversarial attack generation methods, ZO-ADMM and BO-ADMM. Our empirical evaluations on image classification datasets show that our proposed approaches have much lower function query complexities compared to state-of-the-art attack methods, but achieve very competitive attack success rates.
Bayesian optimization (BO) has been broadly applied to computational expensive problems, but it is still challenging to extend BO to high dimensions. Existing works are usually under strict assumption of an additive or a linear embedding structure for objective functions. This paper directly introduces a supervised dimension reduction method, Sliced Inverse Regression (SIR), to high dimensional Bayesian optimization, which could effectively learn the intrinsic sub-structure of objective function during the optimization. Furthermore, a kernel trick is developed to reduce computational complexity and learn nonlinear subset of the unknowing function when applying SIR to extremely high dimensional BO. We present several computational benefits and derive theoretical regret bounds of our algorithm. Extensive experiments on synthetic examples and two real applications demonstrate the superiority of our algorithms for high dimensional Bayesian optimization.
Data-efficiency is crucial for autonomous robots to adapt to new tasks and environments. In this work we focus on robotics problems with a budget of only 10-20 trials. This is a very challenging setting even for data-efficient approaches like Bayesian optimization (BO), especially when optimizing higher-dimensional controllers. Simulated trajectories can be used to construct informed kernels for BO. However, previous work employed supervised ways of extracting low-dimensional features for these. We propose a model and architecture for a sequential variational autoencoder that embeds the space of simulated trajectories into a lower-dimensional space of latent paths in an unsupervised way. We further compress the search space for BO by reducing exploration in parts of the state space that are undesirable, without requiring explicit constraints on controller parameters. We validate our approach with hardware experiments on a Daisy hexapod robot and an ABB Yumi manipulator. We also present simulation experiments with further comparisons to several baselines on Daisy and two manipulators. Our experiments indicate the proposed trajectory-based kernel with dynamic compression can offer ultra data-efficient optimization.
Personalization of cardiac models involves the optimization of organ tissue properties that vary spatially over the non-Euclidean geometry model of the heart. To represent the high-dimensional (HD) unknown of tissue properties, most existing works rely on a low-dimensional (LD) partitioning of the geometrical model. While this exploits the geometry of the heart, it is of limited expressiveness to allow partitioning that is small enough for effective optimization. Recently, a variational auto-encoder (VAE) was utilized as a more expressive generative model to embed the HD optimization into the LD latent space. Its Euclidean nature, however, neglects the rich geometrical information in the heart. In this paper, we present a novel graph convolutional VAE to allow generative modeling of non-Euclidean data, and utilize it to embed Bayesian optimization of large graphs into a small latent space. This approach bridges the gap of previous works by introducing an expressive generative model that is able to incorporate the knowledge of spatial proximity and hierarchical compositionality of the underlying geometry. It further allows transferring of the learned features across different geometries, which was not possible with a regular VAE. We demonstrate these benefits of the presented method in synthetic and real data experiments of estimating tissue excitability in a cardiac electrophysiological model.
Models that are learned from real-world data are often biased because the data used to train them is biased. This can propagate systemic human biases that exist and ultimately lead to inequitable treatment of people, especially minorities. To characterize bias in learned classifiers, existing approaches rely on human oracles labeling real-world examples to identify the "blind spots" of the classifiers; these are ultimately limited due to the human labor required and the finite nature of existing image examples. We propose a simulation-based approach for interrogating classifiers using generative adversarial models in a systematic manner. We incorporate a progressive conditional generative model for synthesizing photo-realistic facial images and Bayesian Optimization for an efficient interrogation of independent facial image classification systems. We show how this approach can be used to efficiently characterize racial and gender biases in commercial systems.
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 function of the expected value and the uncertainty of the surrogate model called acquisition function (sequential model-based Bayesian optimization, SMBO). In this paper we model the hyperparameter optimization problem as a sequential decision problem, which hyperparameter to test next, and address it with reinforcement learning. This way our model does not have to rely on a heuristic acquisition function like SMBO, but can learn which hyperparameters to test next based on the subsequent reduction in validation loss they will eventually lead to, either because they yield good models themselves or because they allow the hyperparameter selection policy to build a better surrogate model that is able to choose better hyperparameters later on. Experiments on a large battery of 50 data sets demonstrate that our method outperforms the state-of-the-art approaches for hyperparameter learning.
The AutoML task consists of selecting the proper algorithm in a machine learning portfolio, and its hyperparameter values, in order to deliver the best performance on the dataset at hand. Mosaic, a Monte-Carlo tree search (MCTS) based approach, is presented to handle the AutoML hybrid structural and parametric expensive black-box optimization problem. Extensive empirical studies are conducted to independently assess and compare: i) the optimization processes based on Bayesian optimization or MCTS; ii) its warm-start initialization; iii) the ensembling of the solutions gathered along the search. Mosaic is assessed on the OpenML 100 benchmark and the Scikit-learn portfolio, with statistically significant gains over Auto-Sklearn, winner of former international AutoML challenges.
Submodular function minimization is well studied, and existing algorithms solve it exactly or up to arbitrary accuracy. However, in many applications, such as structured sparse learning or batch Bayesian optimization, the objective function is not exactly submodular, but close. In this case, no theoretical guarantees exist. Indeed, submodular minimization algorithms rely on intricate connections between submodularity and convexity. We show how these relations can be extended to obtain approximation guarantees for minimizing non-submodular functions, characterized by how close the function is to submodular. We also extend this result to noisy function evaluations. Our approximation results are the first for minimizing non-submodular functions, and are optimal, as established by our matching lower bound.
The performance of deep neural networks (DNN) is very sensitive to the particular choice of hyper-parameters. To make it worse, the shape of the learning curve can be significantly affected when a technique like batchnorm is used. As a result, hyperparameter optimization of deep networks can be much more challenging than traditional machine learning models. In this work, we start from well known Bayesian Optimization solutions and provide enhancement strategies specifically designed for hyperparameter optimization of deep networks. The resulting algorithm is named as DEEP-BO (Diversified, Early-termination-Enabled, and Parallel Bayesian Optimization). When evaluated over six DNN benchmarks, DEEP-BO easily outperforms or shows comparable performance with some of the well-known solutions including GP-Hedge, Hyperband, BOHB, Median Stopping Rule, and Learning Curve Extrapolation. The code used is made publicly available at https://github.com/snu-adsl/DEEP-BO.
As machine learning is applied more widely, data scientists often struggle to find or create end-to-end machine learning systems for specific tasks. The proliferation of libraries and frameworks and the complexity of the tasks have led to the emergence of "pipeline jungles" - brittle, ad hoc ML systems. To address these problems, we introduce the Machine Learning Bazaar, a new framework for developing machine learning and automated machine learning software systems. First, we introduce ML primitives, a unified API and specification for data processing and ML components from different software libraries. Next, we compose primitives into usable ML pipelines, abstracting away glue code, data flow, and data storage. We further pair these pipelines with a hierarchy of AutoML strategies - Bayesian optimization and bandit learning. We use these components to create a general-purpose, multi-task, end-to-end AutoML system that provides solutions to a variety of data modalities (image, text, graph, tabular, relational, etc.) and problem types (classification, regression, anomaly detection, graph matching, etc.). We demonstrate 5 real-world use cases and 2 case studies of our approach. Finally, we present an evaluation suite of 456 real-world ML tasks and describe the characteristics of 2.5 million pipelines searched over this task suite.
We propose a practical Bayesian optimization method using Gaussian process regression, of which the marginal likelihood is maximized where the number of model selection steps is guided by a pre-defined threshold. Since Bayesian optimization consumes a large portion of its execution time in finding the optimal free parameters for Gaussian process regression, our simple, but straightforward method is able to mitigate the time complexity and speed up the overall Bayesian optimization procedure. Finally, the experimental results show that our method is effective to reduce the execution time in most of cases, with less loss of optimization quality.
In recent years, deep learning has achieved remarkable achievements in many fields, including computer vision, natural language processing, speech recognition and others. Adequate training data is the key to ensure the effectiveness of the deep models. However, obtaining valid data requires a lot of time and labor resources. Data augmentation (DA) is an effective alternative approach, which can generate new labeled data based on existing data using label-preserving transformations. Although we can benefit a lot from DA, designing appropriate DA policies requires a lot of expert experience and time consumption, and the evaluation of searching the optimal policies is costly. So we raise a new question in this paper: how to achieve automated data augmentation at as low cost as possible? We propose a method named BO-Aug for automating the process by finding the optimal DA policies using the Bayesian optimization approach. Our method can find the optimal policies at a relatively low search cost, and the searched policies based on a specific dataset are transferable across different neural network architectures or even different datasets. We validate the BO-Aug on three widely used image classification datasets, including CIFAR-10, CIFAR-100 and SVHN. Experimental results show that the proposed method can achieve state-of-the-art or near advanced classification accuracy. Code to reproduce our experiments is available at https://github.com/zhangxiaozao/BO-Aug.
Bayesian optimization has demonstrated impressive success in finding the optimum input x* and output f* = f(x*) = max f(x) of a black-box function f. In some applications, however, the optimum output f* is known in advance and the goal is to find the corresponding optimum input x*. In this paper, we consider a new setting in BO in which the knowledge of the optimum output f* is available. Our goal is to exploit the knowledge about f* to search for the input x* efficiently. To achieve this goal, we first transform the Gaussian process surrogate using the information about the optimum output. Then, we propose two acquisition functions, called confidence bound minimization and expected regret minimization. We show that our approaches work intuitively and give quantitatively better performance against standard BO methods. We demonstrate real applications in tuning a deep reinforcement learning algorithm on the CartPole problem and XGBoost on Skin Segmentation dataset in which the optimum values are publicly available.
Graph structured data are abundant in the real world. Among different graph types, directed acyclic graphs (DAGs) are of particular interest to machine learning researchers, as many machine learning models are realized as computations on DAGs, including neural networks and Bayesian networks. In this paper, we study deep generative models for DAGs, and propose a novel DAG variational autoencoder (D-VAE). To encode DAGs into the latent space, we leverage graph neural networks. We propose an asynchronous message passing scheme that allows encoding the computations on DAGs, rather than using existing simultaneous message passing schemes to encode local graph structures. We demonstrate the effectiveness of our proposed DVAE through two tasks: neural architecture search and Bayesian network structure learning. Experiments show that our model not only generates novel and valid DAGs, but also produces a smooth latent space that facilitates searching for DAGs with better performance through Bayesian optimization.
Machine learning pipeline potentially consists of several stages of operations like data preprocessing, feature engineering and machine learning model training. Each operation has a set of hyper-parameters, which can become irrelevant for the pipeline when the operation is not selected. This gives rise to a hierarchical conditional hyper-parameter space. To optimize this mixed continuous and discrete conditional hierarchical hyper-parameter space, we propose an efficient pipeline search and configuration algorithm which combines the power of Reinforcement Learning and Bayesian Optimization. Empirical results show that our method performs favorably compared to state of the art methods like Auto-sklearn , TPOT, Tree Parzen Window, and Random Search.
Transferring knowledge across tasks to improve data-efficiency is one of the open key challenges in the field of global black-box optimization. Readily available algorithms are typically designed to be universal optimizers and, therefore, often suboptimal for specific tasks. We propose a novel transfer learning method to obtain customized optimizers within the well-established framework of Bayesian optimization, allowing our algorithm to utilize the proven generalization capabilities of Gaussian processes. Using reinforcement learning to meta-train an acquisition function (AF) on a set of related tasks, the proposed method learns to extract implicit structural information and to exploit it for improved data-efficiency. We present experiments on a simulation-to-real transfer task as well as on several synthetic functions and on two hyperparameter search problems. The results show that our algorithm (1) automatically identifies structural properties of objective functions from available source tasks or simulations, (2) performs favourably in settings with both scarse and abundant source data, and (3) falls back to the performance level of general AFs if no particular structure is present.
Bayesian optimization (BO) is a powerful approach for seeking the global optimum of expensive black-box functions and has proven successful for fine tuning hyper-parameters of machine learning models. However, BO is practically limited to optimizing 10--20 parameters. To scale BO to high dimensions, we usually make structural assumptions on the decomposition of the objective and\slash or exploit the intrinsic lower dimensionality of the problem, e.g. by using linear projections. We could achieve a higher compression rate with nonlinear projections, but learning these nonlinear embeddings typically requires much data. This contradicts the BO objective of a relatively small evaluation budget. To address this challenge, we propose to learn a low-dimensional feature space jointly with (a) the response surface and (b) a reconstruction mapping. Our approach allows for optimization of BO's acquisition function in the lower-dimensional subspace, which significantly simplifies the optimization problem. We reconstruct the original parameter space from the lower-dimensional subspace for evaluating the black-box function. For meaningful exploration, we solve a constrained optimization problem.