In this work we propose gRegress, a new algorithm which given set of labeled graphs and a real value associated with each graph extracts the complete set of subgraphs such that a) each subgraph in this set has correlation with the real value above a user-specified threshold and b) each subgraph in this set has correlation with any other subgraph in the set below a user-specified threshold. gRegress incorporates novel pruning mechanisms based on correlation of a subgraph feature with the output and correlation with other subgraph features. These pruning mechanisms lead to significant speedup. Experimental results indicate that in terms of runtime, gRegress substantially outperforms gSpan, often by an order of magnitude while the regression models produced by both approaches have comparable accuracy.

Most accurate predictions are typically obtained by learning machines with complex feature spaces (as e.g. induced by kernels). Unfortunately, such decision rules are hardly accessible to humans and cannot easily be used to gain insights about the application domain. Therefore, one often resorts to linear models in combination with variable selection, thereby sacrificing some predictive power for presumptive interpretability. Here, we introduce the Feature Importance Ranking Measure (FIRM), which by retrospective analysis of arbitrary learning machines allows to achieve both excellent predictive performance and superior interpretation. In contrast to standard raw feature weighting, FIRM takes the underlying correlation structure of the features into account. Thereby, it is able to discover the most relevant features, even if their appearance in the training data is entirely prevented by noise. The desirable properties of FIRM are investigated analytically and illustrated in simulations.

Variable selection for high-dimensional linear models has received a lot of attention lately, mostly in the context of l1-regularization. Part of the attraction is the variable selection effect: parsimonious models are obtained, which are very suitable for interpretation. In terms of predictive power, however, these regularized linear models are often slightly inferior to machine learning procedures like tree ensembles. Tree ensembles, on the other hand, lack usually a formal way of variable selection and are difficult to visualize. A Garrote-style convex penalty for trees ensembles, in particular Random Forests, is proposed. The penalty selects functional groups of nodes in the trees. These could be as simple as monotone functions of individual predictor variables. This yields a parsimonious function fit, which lends itself easily to visualization and interpretation. The predictive power is maintained at least at the same level as the original tree ensemble. A key feature of the method is that, once a tree ensemble is fitted, no further tuning parameter needs to be selected. The empirical performance is demonstrated on a wide array of datasets.

Many regression problems involve not one but several response variables (y's). Often the responses are suspected to share a common underlying structure, in which case it may be advantageous to share information across them; this is known as multitask learning. As a special case, we can use multiple responses to better identify shared predictive features -- a project we might call multitask feature selection. This thesis is organized as follows. Section 1 introduces feature selection for regression, focusing on ell_0 regularization methods and their interpretation within a Minimum Description Length (MDL) framework. Section 2 proposes a novel extension of MDL feature selection to the multitask setting. The approach, called the "Multiple Inclusion Criterion" (MIC), is designed to borrow information across regression tasks by more easily selecting features that are associated with multiple responses. We show in experiments on synthetic and real biological data sets that MIC can reduce prediction error in settings where features are at least partially shared across responses. Section 3 surveys hypothesis testing by regression with a single response, focusing on the parallel between the standard Bonferroni correction and an MDL approach. Mirroring the ideas in Section 2, Section 4 proposes a novel MIC approach to hypothesis testing with multiple responses and shows that on synthetic data with significant sharing of features across responses, MIC sometimes outperforms standard FDR-controlling methods in terms of finding true positives for a given level of false positives. Section 5 concludes.

We study the problem of estimating multiple linear regression equations for the purpose of both prediction and variable selection. Following recent work on multi-task learning Argyriou et al. [2008], we assume that the regression vectors share the same sparsity pattern. This means that the set of relevant predictor variables is the same across the different equations. This assumption leads us to consider the Group Lasso as a candidate estimation method. We show that this estimator enjoys nice sparsity oracle inequalities and variable selection properties. The results hold under a certain restricted eigenvalue condition and a coherence condition on the design matrix, which naturally extend recent work in Bickel et al. [2007], Lounici [2008]. In particular, in the multi-task learning scenario, in which the number of tasks can grow, we are able to remove completely the effect of the number of predictor variables in the bounds. Finally, we show how our results can be extended to more general noise distributions, of which we only require the variance to be finite.

In this paper we propose a computationally efficient algorithm for on-line variable selection in multivariate regression problems involving high dimensional data streams. The algorithm recursively extracts all the latent factors of a partial least squares solution and selects the most important variables for each factor. This is achieved by means of only one sparse singular value decomposition which can be efficiently updated on-line and in an adaptive fashion. Simulation results based on artificial data streams demonstrate that the algorithm is able to select important variables in dynamic settings where the correlation structure among the observed streams is governed by a few hidden components and the importance of each variable changes over time. We also report on an application of our algorithm to a multivariate version of the "enhanced index tracking" problem using financial data streams. The application consists of performing on-line asset allocation with the objective of overperforming two benchmark indices simultaneously.

We consider the least-square linear regression problem with regularization by the $\ell^1$-norm, a problem usually referred to as the Lasso. In this paper, we first present a detailed asymptotic analysis of model consistency of the Lasso in low-dimensional settings. For various decays of the regularization parameter, we compute asymptotic equivalents of the probability of correct model selection. For a specific rate decay, we show that the Lasso selects all the variables that should enter the model with probability tending to one exponentially fast, while it selects all other variables with strictly positive probability. We show that this property implies that if we run the Lasso for several bootstrapped replications of a given sample, then intersecting the supports of the Lasso bootstrap estimates leads to consistent model selection. This novel variable selection procedure, referred to as the Bolasso, is extended to high-dimensional settings by a provably consistent two-step procedure.

Due to the dynamic nature of biological systems, biological networks underlying temporal process such as the development of {\it Drosophila melanogaster} can exhibit significant topological changes to facilitate dynamic regulatory functions. Thus it is essential to develop methodologies that capture the temporal evolution of networks, which make it possible to study the driving forces underlying dynamic rewiring of gene regulation circuity, and to predict future network structures. Using a new machine learning method called Tesla, which builds on a novel temporal logistic regression technique, we report the first successful genome-wide reverse-engineering of the latent sequence of temporally rewiring gene networks over more than 4000 genes during the life cycle of \textit{Drosophila melanogaster}, given longitudinal gene expression measurements and even when a single snapshot of such measurement resulted from each (time-specific) network is available. Our methods offer the first glimpse of time-specific snapshots and temporal evolution patterns of gene networks in a living organism during its full developmental course. The recovered networks with this unprecedented resolution chart the onset and duration of many gene interactions which are missed by typical static network analysis, and are suggestive of a wide array of other temporal behaviors of the gene network over time not noticed before.

Rosetta is one of the leading algorithms for protein structure prediction today. It is a Monte Carlo energy minimization method requiring many random restarts to find structures with low energy. In this paper we present a resampling technique for structure prediction of small alpha/beta proteins using Rosetta. From an initial round of Rosetta sampling, we learn properties of the energy landscape that guide a subsequent round of sampling toward lower-energy structures. Rather than attempt to fit the full energy landscape, we use feature selection methods--both L1-regularized linear regression and decision trees--to identify structural features that give rise to low energy. We then enrich these structural features in the second sampling round. Results are presented across a benchmark set of nine small alpha/beta proteins demonstrating that our methods seldom impair, and frequently improve, Rosetta's performance.

Hierarchical penalization is a generic framework for incorporating prior information in the fitting of statistical models, when the explicative variables are organized in a hierarchical structure. The penalizer is a convex functional that performs soft selection at the group level, and shrinks variables within each group. This favors solutions with few leading terms in the final combination. The framework, originally derived for taking prior knowledge into account, is shown to be useful in linear regression, when several parameters are used to model the influence of one feature, or in kernel regression, for learning multiple kernels. Keywords - Optimization: constrained and convex optimization.