Experimental design is a process of obtaining a product with target property via experimentation. Bayesian optimization offers a sample-efficient tool for experimental design when experiments are expensive. Often, expert experimenters have 'hunches' about the behavior of the experimental system, offering potentials to further improve the efficiency. In this paper, we consider per-variable monotonic trend in the underlying property that results in a unimodal trend in those variables for a target value optimization. For example, sweetness of a candy is monotonic to the sugar content. However, to obtain a target sweetness, the utility of the sugar content becomes a unimodal function, which peaks at the value giving the target sweetness and falls off both ways. In this paper, we propose a novel method to solve such problems that achieves two main objectives: a) the monotonicity information is used to the fullest extent possible, whilst ensuring that b) the convergence guarantee remains intact. This is achieved by a two-stage Gaussian process modeling, where the first stage uses the monotonicity trend to model the underlying property, and the second stage uses `virtual' samples, sampled from the first, to model the target value optimization function. The process is made theoretically consistent by adding appropriate adjustment factor in the posterior computation, necessitated because of using the `virtual' samples. The proposed method is evaluated through both simulations and real world experimental design problems of a) new short polymer fiber with the target length, and b) designing of a new three dimensional porous scaffolding with a target porosity. In all scenarios our method demonstrates faster convergence than the basic Bayesian optimization approach not using such `hunches'.
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.
Bayesian optimization has demonstrated impressive success in finding the optimum location $x^{*}$ and value $f^{*}=f(x^{*})=\max_{x\in\mathcal{X}}f(x)$ of the black-box function $f$. In some applications, however, the optimum value is known in advance and the goal is to find the corresponding optimum location. Existing work in Bayesian optimization (BO) has not effectively exploited the knowledge of $f^{*}$ for optimization. In this paper, we consider a new setting in BO in which the knowledge of the optimum value is available. Our goal is to exploit the knowledge about $f^{*}$ to search for the location $x^{*}$ efficiently. To achieve this goal, we first transform the Gaussian process surrogate using the information about the optimum value. Then, we propose two acquisition functions, called confidence bound minimization and expected regret minimization, which exploit the knowledge about the optimum value to identify the optimum location efficiently. We show that our approaches work both intuitively and quantitatively achieve 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.
Bayesian optimization (BO) and its batch extensions are successful for optimizing expensive black-box functions. However, these traditional BO approaches are not yet ideal for optimizing less expensive functions when the computational cost of BO can dominate the cost of evaluating the blackbox function. Examples of these less expensive functions are cheap machine learning models, inexpensive physical experiment through simulators, and acquisition function optimization in Bayesian optimization. In this paper, we consider a batch BO setting for situations where function evaluations are less expensive. Our model is based on a new exploration strategy using geometric distance that provides an alternative way for exploration, selecting a point far from the observed locations. Using that intuition, we propose to use Sobol sequence to guide exploration that will get rid of running multiple global optimization steps as used in previous works. Based on the proposed distance exploration, we present an efficient batch BO approach. We demonstrate that our approach outperforms other baselines and global optimization methods when the function evaluations are less expensive.
We propose a novel GAN-based framework for detecting shadows in images, in which a shadow detection network (D-Net) is trained together with a shadow attenuation network (A-Net) that generates adversarial training examples. The A-Net modifies the original training images constrained by a simplified physical shadow model and is focused on fooling the D-Net's shadow predictions. Hence, it is effectively augmenting the training data for D-Net with hard-to-predict cases. The D-Net is trained to predict shadows in both original images and generated images from the A-Net. Our experimental results show that the additional training data from A-Net significantly improves the shadow detection accuracy of D-Net. Our method outperforms the state-of-the-art methods on the most challenging shadow detection benchmark (SBU) and also obtains state-of-the-art results on a cross-dataset task, testing on UCF. Furthermore, the proposed method achieves accurate real-time shadow detection at 45 frames per second.
Scaling Bayesian optimization to high dimensions is challenging task as the global optimization of high-dimensional acquisition function can be expensive and often infeasible. Existing methods depend either on limited active variables or the additive form of the objective function. We propose a new method for high-dimensional Bayesian optimization, that uses a dropout strategy to optimize only a subset of variables at each iteration. We derive theoretical bounds for the regret and show how it can inform the derivation of our algorithm. We demonstrate the efficacy of our algorithms for optimization on two benchmark functions and two real-world applications- training cascade classifiers and optimizing alloy composition.
One of the most challenging problems in kernel online learning is to bound the model size and to promote the model sparsity. Sparse models not only improve computation and memory usage, but also enhance the generalization capacity, a principle that concurs with the law of parsimony. However, inappropriate sparsity modeling may also significantly degrade the performance. In this paper, we propose Approximation Vector Machine (AVM), a model that can simultaneously encourage the sparsity and safeguard its risk in compromising the performance. When an incoming instance arrives, we approximate this instance by one of its neighbors whose distance to it is less than a predefined threshold. Our key intuition is that since the newly seen instance is expressed by its nearby neighbor the optimal performance can be analytically formulated and maintained. We develop theoretical foundations to support this intuition and further establish an analysis to characterize the gap between the approximation and optimal solutions. This gap crucially depends on the frequency of approximation and the predefined threshold. We perform the convergence analysis for a wide spectrum of loss functions including Hinge, smooth Hinge, and Logistic for classification task, and $l_1$, $l_2$, and $\epsilon$-insensitive for regression task. We conducted extensive experiments for classification task in batch and online modes, and regression task in online mode over several benchmark datasets. The results show that our proposed AVM achieved a comparable predictive performance with current state-of-the-art methods while simultaneously achieving significant computational speed-up due to the ability of the proposed AVM in maintaining the model size.
Parameter settings profoundly impact the performance of machine learning algorithms and laboratory experiments. The classical grid search or trial-error methods are exponentially expensive in large parameter spaces, and Bayesian optimization (BO) offers an elegant alternative for global optimization of black box functions. In situations where the black box function can be evaluated at multiple points simultaneously, batch Bayesian optimization is used. Current batch BO approaches are restrictive in that they fix the number of evaluations per batch, and this can be wasteful when the number of specified evaluations is larger than the number of real maxima in the underlying acquisition function. We present the Budgeted Batch Bayesian Optimization (B3O) for hyper-parameter tuning and experimental design - we identify the appropriate batch size for each iteration in an elegant way. To set the batch size flexible, we use the infinite Gaussian mixture model (IGMM) for automatically identifying the number of peaks in the underlying acquisition functions. We solve the intractability of estimating the IGMM directly from the acquisition function by formulating the batch generalized slice sampling to efficiently draw samples from the acquisition function. We perform extensive experiments for both synthetic functions and two real world applications - machine learning hyper-parameter tuning and experimental design for alloy hardening. We show empirically that the proposed B3O outperforms the existing fixed batch BO approaches in finding the optimum whilst requiring a fewer number of evaluations, thus saving cost and time.
Histopathology images are crucial to the study of complex diseases such as cancer. The histologic characteristics of nuclei play a key role in disease diagnosis, prognosis and analysis. In this work, we propose a sparse Convolutional Autoencoder (CAE) for fully unsupervised, simultaneous nucleus detection and feature extraction in histopathology tissue images. Our CAE detects and encodes nuclei in image patches in tissue images into sparse feature maps that encode both the location and appearance of nuclei. Our CAE is the first unsupervised detection network for computer vision applications. The pretrained nucleus detection and feature extraction modules in our CAE can be fine-tuned for supervised learning in an end-to-end fashion. We evaluate our method on four datasets and reduce the errors of state-of-the-art methods up to 42%. We are able to achieve comparable performance with only 5% of the fully-supervised annotation cost.
Acquiring labels are often costly, whereas unlabeled data are usually easy to obtain in modern machine learning applications. Semi-supervised learning provides a principled machine learning framework to address such situations, and has been applied successfully in many real-word applications and industries. Nonetheless, most of existing semi-supervised learning methods encounter two serious limitations when applied to modern and large-scale datasets: computational burden and memory usage demand. To this end, we present in this paper the Graph-based semi-supervised Kernel Machine (GKM), a method that leverages the generalization ability of kernel-based method with the geometrical and distributive information formulated through a spectral graph induced from data for semi-supervised learning purpose. Our proposed GKM can be solved directly in the primal form using the Stochastic Gradient Descent method with the ideal convergence rate $O(\frac{1}{T})$. Besides, our formulation is suitable for a wide spectrum of important loss functions in the literature of machine learning (e.g., Hinge, smooth Hinge, Logistic, L1, and {\epsilon}-insensitive) and smoothness functions (i.e., $l_p(t) = |t|^p$ with $p\ge1$). We further show that the well-known Laplacian Support Vector Machine is a special case of our formulation. We validate our proposed method on several benchmark datasets to demonstrate that GKM is appropriate for the large-scale datasets since it is optimal in memory usage and yields superior classification accuracy whilst simultaneously achieving a significant computation speed-up in comparison with the state-of-the-art baselines.