Kernels on Sample Sets via Nonparametric Divergence Estimates

Most machine learning algorithms, such as classification or regression, treat the individual data point as the object of interest. Here we consider extending machine learning algorithms to operate on groups of data points. We suggest treating a group of data points as an i.i.d. sample set from an underlying feature distribution for that group. Our approach employs kernel machines with a kernel on i.i.d. sample sets of vectors. We define certain kernel functions on pairs of distributions, and then use a nonparametric estimator to consistently estimate those functions based on sample sets. The projection of the estimated Gram matrix to the cone of symmetric positive semi-definite matrices enables us to use kernel machines for classification, regression, anomaly detection, and low-dimensional embedding in the space of distributions. We present several numerical experiments both on real and simulated datasets to demonstrate the advantages of our new approach.Comment: Substantially updated version as submitted to T-PAMI. 15 pages including appendi

Scaling Multidimensional Inference for Structured Gaussian Processes

Exact Gaussian Process (GP) regression has O(N^3) runtime for data size N, making it intractable for large N. Many algorithms for improving GP scaling approximate the covariance with lower rank matrices. Other work has exploited structure inherent in particular covariance functions, including GPs with implied Markov structure, and equispaced inputs (both enable O(N) runtime). However, these GP advances have not been extended to the multidimensional input setting, despite the preponderance of multidimensional applications. This paper introduces and tests novel extensions of structured GPs to multidimensional inputs. We present new methods for additive GPs, showing a novel connection between the classic backfitting method and the Bayesian framework. To achieve optimal accuracy-complexity tradeoff, we extend this model with a novel variant of projection pursuit regression. Our primary result -- projection pursuit Gaussian Process Regression -- shows orders of magnitude speedup while preserving high accuracy. The natural second and third steps include non-Gaussian observations and higher dimensional equispaced grid methods. We introduce novel techniques to address both of these necessary directions. We thoroughly illustrate the power of these three advances on several datasets, achieving close performance to the naive Full GP at orders of magnitude less cost.Comment: 14 page

Budgeted Batch Bayesian Optimization With Unknown Batch Sizes

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.Comment: 24 page

Classification using log Gaussian Cox processes

McCullagh and Yang (2006) suggest a family of classification algorithms based on Cox processes. We further investigate the log Gaussian variant which has a number of appealing properties. Conditioned on the covariates, the distribution over labels is given by a type of conditional Markov random field. In the supervised case, computation of the predictive probability of a single test point scales linearly with the number of training points and the multiclass generalization is straightforward. We show new links between the supervised method and classical nonparametric methods. We give a detailed analysis of the pairwise graph representable Markov random field, which we use to extend the model to semi-supervised learning problems, and propose an inference method based on graph min-cuts. We give the first experimental analysis on supervised and semi-supervised datasets and show good empirical performance.Comment: 17 pages, 6 figure

Online Multivariate Anomaly Detection and Localization for High-dimensional Settings

This paper considers the real-time detection of anomalies in high-dimensional systems. The goal is to detect anomalies quickly and accurately so that the appropriate countermeasures could be taken in time, before the system possibly gets harmed. We propose a sequential and multivariate anomaly detection method that scales well to high-dimensional datasets. The proposed method follows a nonparametric, i.e., data-driven, and semi-supervised approach, i.e., trains only on nominal data. Thus, it is applicable to a wide range of applications and data types. Thanks to its multivariate nature, it can quickly and accurately detect challenging anomalies, such as changes in the correlation structure and stealth low-rate cyberattacks. Its asymptotic optimality and computational complexity are comprehensively analyzed. In conjunction with the detection method, an effective technique for localizing the anomalous data dimensions is also proposed. We further extend the proposed detection and localization methods to a supervised setup where an additional anomaly dataset is available, and combine the proposed semi-supervised and supervised algorithms to obtain an online learning algorithm under the semi-supervised framework. The practical use of proposed algorithms are demonstrated in DDoS attack mitigation, and their performances are evaluated using a real IoT-botnet dataset and simulations.Comment: 16 pages, LaTeX; references adde

Clustering Via Finite Nonparametric ICA Mixture Models

We propose an extension of non-parametric multivariate finite mixture models by dropping the standard conditional independence assumption and incorporating the independent component analysis (ICA) structure instead. We formulate an objective function in terms of penalized smoothed Kullback Leibler distance and introduce the nonlinear smoothed majorization-minimization independent component analysis (NSMM-ICA) algorithm for optimizing this function and estimating the model parameters. We have implemented a practical version of this algorithm, which utilizes the FastICA algorithm, in the R package icamix. We illustrate this new methodology using several applications in unsupervised learning and image processing.Comment: 23 pages, 5 figures, Adv Data Anal Classif (2018

FLASH: Fast Bayesian Optimization for Data Analytic Pipelines

Modern data science relies on data analytic pipelines to organize interdependent computational steps. Such analytic pipelines often involve different algorithms across multiple steps, each with its own hyperparameters. To achieve the best performance, it is often critical to select optimal algorithms and to set appropriate hyperparameters, which requires large computational efforts. Bayesian optimization provides a principled way for searching optimal hyperparameters for a single algorithm. However, many challenges remain in solving pipeline optimization problems with high-dimensional and highly conditional search space. In this work, we propose Fast LineAr SearcH (FLASH), an efficient method for tuning analytic pipelines. FLASH is a two-layer Bayesian optimization framework, which firstly uses a parametric model to select promising algorithms, then computes a nonparametric model to fine-tune hyperparameters of the promising algorithms. FLASH also includes an effective caching algorithm which can further accelerate the search process. Extensive experiments on a number of benchmark datasets have demonstrated that FLASH significantly outperforms previous state-of-the-art methods in both search speed and accuracy. Using 50% of the time budget, FLASH achieves up to 20% improvement on test error rate compared to the baselines. FLASH also yields state-of-the-art performance on a real-world application for healthcare predictive modeling.Comment: 21 pages, KDD 201

Measuring and Understanding Sensory Representations within Deep Networks Using a Numerical Optimization Framework

A central challenge in sensory neuroscience is describing how the activity of populations of neurons can represent useful features of the external environment. However, while neurophysiologists have long been able to record the responses of neurons in awake, behaving animals, it is another matter entirely to say what a given neuron does. A key problem is that in many sensory domains, the space of all possible stimuli that one might encounter is effectively infinite; in vision, for instance, natural scenes are combinatorially complex, and an organism will only encounter a tiny fraction of possible stimuli. As a result, even describing the response properties of sensory neurons is difficult, and investigations of neuronal functions are almost always critically limited by the number of stimuli that can be considered. In this paper, we propose a closed-loop, optimization-based experimental framework for characterizing the response properties of sensory neurons, building on past efforts in closed-loop experimental methods, and leveraging recent advances in artificial neural networks to serve as as a proving ground for our techniques. Specifically, using deep convolutional neural networks, we asked whether modern black-box optimization techniques can be used to interrogate the "tuning landscape" of an artificial neuron in a deep, nonlinear system, without imposing significant constraints on the space of stimuli under consideration. We introduce a series of measures to quantify the tuning landscapes, and show how these relate to the performances of the networks in an object recognition task. To the extent that deep convolutional neural networks increasingly serve as de facto working hypotheses for biological vision, we argue that developing a unified approach for studying both artificial and biological systems holds great potential to advance both fields together

Review of Functional Data Analysis

With the advance of modern technology, more and more data are being recorded continuously during a time interval or intermittently at several discrete time points. They are both examples of "functional data", which have become a prevailing type of data. Functional Data Analysis (FDA) encompasses the statistical methodology for such data. Broadly interpreted, FDA deals with the analysis and theory of data that are in the form of functions. This paper provides an overview of FDA, starting with simple statistical notions such as mean and covariance functions, then covering some core techniques, the most popular of which is Functional Principal Component Analysis (FPCA). FPCA is an important dimension reduction tool and in sparse data situations can be used to impute functional data that are sparsely observed. Other dimension reduction approaches are also discussed. In addition, we review another core technique, functional linear regression, as well as clustering and classification of functional data. Beyond linear and single or multiple index methods we touch upon a few nonlinear approaches that are promising for certain applications. They include additive and other nonlinear functional regression models, such as time warping, manifold learning, and dynamic modeling with empirical differential equations. The paper concludes with a brief discussion of future directions.Comment: 47 page

Model Selection Techniques -- An Overview

In the era of big data, analysts usually explore various statistical models or machine learning methods for observed data in order to facilitate scientific discoveries or gain predictive power. Whatever data and fitting procedures are employed, a crucial step is to select the most appropriate model or method from a set of candidates. Model selection is a key ingredient in data analysis for reliable and reproducible statistical inference or prediction, and thus central to scientific studies in fields such as ecology, economics, engineering, finance, political science, biology, and epidemiology. There has been a long history of model selection techniques that arise from researches in statistics, information theory, and signal processing. A considerable number of methods have been proposed, following different philosophies and exhibiting varying performances. The purpose of this article is to bring a comprehensive overview of them, in terms of their motivation, large sample performance, and applicability. We provide integrated and practically relevant discussions on theoretical properties of state-of- the-art model selection approaches. We also share our thoughts on some controversial views on the practice of model selection.Comment: accepted by IEEE SIGNAL PROCESSING MAGAZIN