In this paper, we address the challenging problem of selecting tuning parameters for high-dimensional sparse regression. We propose a simple and computationally efficient method, called path thresholding (PaTh), that transforms any tuning parameter-dependent sparse regression algorithm into an asymptotically tuning-free sparse regression algorithm. More specifically, we prove that, as the problem size becomes large (in the number of variables and in the number of observations), PaTh performs accurate sparse regression, under appropriate conditions, without specifying a tuning parameter. In finite-dimensional settings, we demonstrate that PaTh can alleviate the computational burden of model selection algorithms by significantly reducing the search space of tuning parameters.

Nuclear magnetic resonance (NMR) spectroscopy exploits the magnetic properties of atomic nuclei to discover the structure, reaction state and chemical environment of molecules. We propose a probabilistic generative model and inference procedures for NMR spectroscopy. Specifically, we use a weighted sum of trigonometric functions undergoing exponential decay to model free induction decay (FID) signals. We discuss the challenges in estimating the components of this general model -- amplitudes, phase shifts, frequencies, decay rates, and noise variances -- and offer practical solutions. We compare with conventional Fourier transform spectroscopy for estimating the relative concentrations of chemicals in a mixture, using synthetic and experimentally acquired FID signals. We find the proposed model is particularly robust to low signal to noise ratios (SNR), and overlapping peaks in the Fourier transform of the FID, enabling accurate predictions (e.g., 1% sensitivity at low SNR) which are not possible with conventional spectroscopy (5% sensitivity).

Approximate Bayesian computation (ABC) methods are used to approximate posterior distributions using simulation rather than likelihood calculations. We introduce Gaussian process (GP) accelerated ABC, which we show can significantly reduce the number of simulations required. As computational resource is usually the main determinant of accuracy in ABC, GP-accelerated methods can thus enable more accurate inference in some models. GP models of the unknown log-likelihood function are used to exploit continuity and smoothness, reducing the required computation. We use a sequence of models that increase in accuracy, using intermediate models to rule out regions of the parameter space as implausible. The methods will not be suitable for all problems, but when they can be used, can result in significant computational savings. For the Ricker model, we are able to achieve accurate approximations to the posterior distribution using a factor of 100 fewer simulator evaluations than comparable Monte Carlo approaches, and for a population genetics model we are able to approximate the exact posterior for the first time.

We consider the high-dimensional sparse linear regression problem of accurately estimating a sparse vector using a small number of linear measurements that are contaminated by noise. It is well known that the standard cadre of computationally tractable sparse regression algorithms---such as the Lasso, Orthogonal Matching Pursuit (OMP), and their extensions---perform poorly when the measurement matrix contains highly correlated columns. To address this shortcoming, we develop a simple greedy algorithm, called SWAP, that iteratively swaps variables until convergence. SWAP is surprisingly effective in handling measurement matrices with high correlations. In fact, we prove that SWAP outputs the true support, the locations of the non-zero entries in the sparse vector, under a relatively mild condition on the measurement matrix. Furthermore, we show that SWAP can be used to boost the performance of any sparse regression algorithm. We empirically demonstrate the advantages of SWAP by comparing it with several state-of-the-art sparse regression algorithms.

We propose a novel SPARsity and Clustering (SPARC) regularizer, which is a modified version of the previous octagonal shrinkage and clustering algorithm for regression (OSCAR), where, the proposed regularizer consists of a $K$-sparse constraint and a pair-wise $\ell_{\infty}$ norm restricted on the $K$ largest components in magnitude. The proposed regularizer is able to separably enforce $K$-sparsity and encourage the non-zeros to be equal in magnitude. Moreover, it can accurately group the features without shrinking their magnitude. In fact, SPARC is closely related to OSCAR, so that the proximity operator of the former can be efficiently computed based on that of the latter, allowing using proximal splitting algorithms to solve problems with SPARC regularization. Experiments on synthetic data and with benchmark breast cancer data show that SPARC is a competitive group-sparsity inducing regularizer for regression and classification.

An experiment is an organized procedure for validating a hypothesis, and usually comprises measurements over a set of variables that are either varied (covariates or independent variables) or studied (outcomes or dependent variables). For example, in the study of genome-wide association, one explores the association between'traits' (controlled variable) and common genetic variations (response variables) [1], or in the study of functional genomics covariates can be the species, disease state, and cell type, whereas outcome can be microarray measurements [2]. Traditionally, similar experiments have been retrieved from qualitative assessment of related scientific documents without explicitly handling the experimental data. Recent technological advances have allowed researchers to both acquire measurements in an unprecedented scale throughout the globe, and to release these measurements for public use after curation, e.g., [3]. However, exploring similar experiments still relies on comparing the manual annotations which suffer extensively from variations in terminology, and incompleteness in annotations, e.g., [4]. The global effort of availing researchers with wealth of data invites the need for sophisticated retrieval systems that look beyond annotations in comparing related experiments to improve accessibility. The next step toward this goal is to compare the knowledge acquired from experimental measurements rather than just annotations.

We present a probabilistic variant of the recently introduced maxout unit. The success of deep neural networks utilizing maxout can partly be attributed to favorable performance under dropout, when compared to rectified linear units. It however also depends on the fact that each maxout unit performs a pooling operation over a group of linear transformations and is thus partially invariant to changes in its input. Starting from this observation we ask the question: Can the desirable properties of maxout units be preserved while improving their invariance properties ? We argue that our probabilistic maxout (probout) units successfully achieve this balance. We quantitatively verify this claim and report classification performance matching or exceeding the current state of the art on three challenging image classification benchmarks (CIFAR-10, CIFAR-100 and SVHN).

We investigate the Student-t process as an alternative to the Gaussian process as a nonparametric prior over functions. We derive closed form expressions for the marginal likelihood and predictive distribution of a Student-t process, by integrating away an inverse Wishart process prior over the covariance kernel of a Gaussian process model. We show surprising equivalences between different hierarchical Gaussian process models leading to Student-t processes, and derive a new sampling scheme for the inverse Wishart process, which helps elucidate these equivalences. Overall, we show that a Student-t process can retain the attractive properties of a Gaussian process -- a nonparametric representation, analytic marginal and predictive distributions, and easy model selection through covariance kernels -- but has enhanced flexibility, and predictive covariances that, unlike a Gaussian process, explicitly depend on the values of training observations. We verify empirically that a Student-t process is especially useful in situations where there are changes in covariance structure, or in applications like Bayesian optimization, where accurate predictive covariances are critical for good performance. These advantages come at no additional computational cost over Gaussian processes.

We propose a new high dimensional semiparametric principal component analysis (PCA) method, named Copula Component Analysis (COCA). The semiparametric model assumes that, after unspecified marginally monotone transformations, the distributions are multivariate Gaussian. COCA improves upon PCA and sparse PCA in three aspects: (i) It is robust to modeling assumptions; (ii) It is robust to outliers and data contamination; (iii) It is scale-invariant and yields more interpretable results. We prove that the COCA estimators obtain fast estimation rates and are feature selection consistent when the dimension is nearly exponentially large relative to the sample size. Careful experiments confirm that COCA outperforms sparse PCA on both synthetic and real-world datasets.

We present Random Partition Kernels, a new class of kernels derived by demonstrating a natural connection between random partitions of objects and kernels between those objects. We show how the construction can be used to create kernels from methods that would not normally be viewed as random partitions, such as Random Forest. To demonstrate the potential of this method, we propose two new kernels, the Random Forest Kernel and the Fast Cluster Kernel, and show that these kernels consistently outperform standard kernels on problems involving real-world datasets. Finally, we show how the form of these kernels lend themselves to a natural approximation that is appropriate for certain big data problems, allowing $O(N)$ inference in methods such as Gaussian Processes, Support Vector Machines and Kernel PCA.