Statistical Learning
Automated adaptive inference of coarse-grained dynamical models in systems biology
Daniels, Bryan C., Nemenman, Ilya
Cellular regulatory dynamics is driven by large and intricate networks of interactions at the molecular scale, whose sheer size obfuscates understanding. In light of limited experimental data, many parameters of such dynamics are unknown, and thus models built on the detailed, mechanistic viewpoint overfit and are not predictive. At the other extreme, simple ad hoc models of complex processes often miss defining features of the underlying systems. Here we propose an approach that instead constructs phenomenological, coarse-grained models of network dynamics that automatically adapt their complexity to the amount of available data. Such adaptive models lead to accurate predictions even when microscopic details of the studied systems are unknown due to insufficient data. The approach is computationally tractable, even for a relatively large number of dynamical variables, allowing its software realization, named Sir Isaac, to make successful predictions even when important dynamic variables are unobserved. For example, it matches the known phase space structure for simulated planetary motion data, avoids overfitting in a complex biological signaling system, and produces accurate predictions for a yeast glycolysis model with only tens of data points and over half of the interacting species unobserved.
Classifying pairs with trees for supervised biological network inference
Schrynemackers, Marie, Wehenkel, Louis, Babu, M. Madan, Geurts, Pierre
Networks are ubiquitous in biology and computational approaches have been largely investigated for their inference. In particular, supervised machine learning methods can be used to complete a partially known network by integrating various measurements. Two main supervised frameworks have been proposed: the local approach, which trains a separate model for each network node, and the global approach, which trains a single model over pairs of nodes. Here, we systematically investigate, theoretically and empirically, the exploitation of tree-based ensemble methods in the context of these two approaches for biological network inference. We first formalize the problem of network inference as classification of pairs, unifying in the process homogeneous and bipartite graphs and discussing two main sampling schemes. We then present the global and the local approaches, extending the later for the prediction of interactions between two unseen network nodes, and discuss their specializations to tree-based ensemble methods, highlighting their interpretability and drawing links with clustering techniques. Extensive computational experiments are carried out with these methods on various biological networks that clearly highlight that these methods are competitive with existing methods.
Solution Path Clustering with Adaptive Concave Penalty
Fast accumulation of large amounts of complex data has created a need for more sophisticated statistical methodologies to discover interesting patterns and better extract information from these data. The large scale of the data often results in challenging high-dimensional estimation problems where only a minority of the data shows specific grouping patterns. To address these emerging challenges, we develop a new clustering methodology that introduces the idea of a regularization path into unsupervised learning. A regularization path for a clustering problem is created by varying the degree of sparsity constraint that is imposed on the differences between objects via the minimax concave penalty with adaptive tuning parameters. Instead of providing a single solution represented by a cluster assignment for each object, the method produces a short sequence of solutions that determines not only the cluster assignment but also a corresponding number of clusters for each solution. The optimization of the penalized loss function is carried out through an MM algorithm with block coordinate descent. The advantages of this clustering algorithm compared to other existing methods are as follows: it does not require the input of the number of clusters; it is capable of simultaneously separating irrelevant or noisy observations that show no grouping pattern, which can greatly improve data interpretation; it is a general methodology that can be applied to many clustering problems. We test this method on various simulated datasets and on gene expression data, where it shows better or competitive performance compared against several clustering methods.
Unsupervised Text Extraction from G-Maps
This paper represents an text extraction method from Google maps, GIS maps/images. Due to an unsupervised approach there is no requirement of any prior knowledge or training set about the textual and non-textual parts. Fuzzy CMeans clustering technique is used for image segmentation and Prewitt method is used to detect the edges. Connected component analysis and gridding technique enhance the correctness of the results. The proposed method reaches 98.5% accuracy level on the basis of experimental data sets.
Approximate Inference for Nonstationary Heteroscedastic Gaussian process Regression
Tolvanen, Ville, Jylänki, Pasi, Vehtari, Aki
This paper presents a novel approach for approximate integration over the uncertainty of noise and signal variances in Gaussian process (GP) regression. Our efficient and straightforward approach can also be applied to integration over input dependent noise variance (heteroscedasticity) and input dependent signal variance (nonstationarity) by setting independent GP priors for the noise and signal variances. We use expectation propagation (EP) for inference and compare results to Markov chain Monte Carlo in two simulated data sets and three empirical examples. The results show that EP produces comparable results with less computational burden.
Clustering via Mode Seeking by Direct Estimation of the Gradient of a Log-Density
Sasaki, Hiroaki, Hyvärinen, Aapo, Sugiyama, Masashi
Mean shift clustering finds the modes of the data probability density by identifying the zero points of the density gradient. Since it does not require to fix the number of clusters in advance, the mean shift has been a popular clustering algorithm in various application fields. A typical implementation of the mean shift is to first estimate the density by kernel density estimation and then compute its gradient. However, since good density estimation does not necessarily imply accurate estimation of the density gradient, such an indirect two-step approach is not reliable. In this paper, we propose a method to directly estimate the gradient of the log-density without going through density estimation. The proposed method gives the global solution analytically and thus is computationally efficient. We then develop a mean-shift-like fixed-point algorithm to find the modes of the density for clustering. As in the mean shift, one does not need to set the number of clusters in advance. We empirically show that the proposed clustering method works much better than the mean shift especially for high-dimensional data. Experimental results further indicate that the proposed method outperforms existing clustering methods.
Subspace Learning and Imputation for Streaming Big Data Matrices and Tensors
Mardani, Morteza, Mateos, Gonzalo, Giannakis, Georgios B.
Extracting latent low-dimensional structure from high-dimensional data is of paramount importance in timely inference tasks encountered with `Big Data' analytics. However, increasingly noisy, heterogeneous, and incomplete datasets as well as the need for {\em real-time} processing of streaming data pose major challenges to this end. In this context, the present paper permeates benefits from rank minimization to scalable imputation of missing data, via tracking low-dimensional subspaces and unraveling latent (possibly multi-way) structure from \emph{incomplete streaming} data. For low-rank matrix data, a subspace estimator is proposed based on an exponentially-weighted least-squares criterion regularized with the nuclear norm. After recasting the non-separable nuclear norm into a form amenable to online optimization, real-time algorithms with complementary strengths are developed and their convergence is established under simplifying technical assumptions. In a stationary setting, the asymptotic estimates obtained offer the well-documented performance guarantees of the {\em batch} nuclear-norm regularized estimator. Under the same unifying framework, a novel online (adaptive) algorithm is developed to obtain multi-way decompositions of \emph{low-rank tensors} with missing entries, and perform imputation as a byproduct. Simulated tests with both synthetic as well as real Internet and cardiac magnetic resonance imagery (MRI) data confirm the efficacy of the proposed algorithms, and their superior performance relative to state-of-the-art alternatives.
A New Space for Comparing Graphs
Shrivastava, Anshumali, Li, Ping
Finding a new mathematical representations for graph, which allows direct comparison between different graph structures, is an open-ended research direction. Having such a representation is the first prerequisite for a variety of machine learning algorithms like classification, clustering, etc., over graph datasets. In this paper, we propose a symmetric positive semidefinite matrix with the $(i,j)$-{th} entry equal to the covariance between normalized vectors $A^ie$ and $A^je$ ($e$ being vector of all ones) as a representation for graph with adjacency matrix $A$. We show that the proposed matrix representation encodes the spectrum of the underlying adjacency matrix and it also contains information about the counts of small sub-structures present in the graph such as triangles and small paths. In addition, we show that this matrix is a \emph{"graph invariant"}. All these properties make the proposed matrix a suitable object for representing graphs. The representation, being a covariance matrix in a fixed dimensional metric space, gives a mathematical embedding for graphs. This naturally leads to a measure of similarity on graph objects. We define similarity between two given graphs as a Bhattacharya similarity measure between their corresponding covariance matrix representations. As shown in our experimental study on the task of social network classification, such a similarity measure outperforms other widely used state-of-the-art methodologies. Our proposed method is also computationally efficient. The computation of both the matrix representation and the similarity value can be performed in operations linear in the number of edges. This makes our method scalable in practice. We believe our theoretical and empirical results provide evidence for studying truncated power iterations, of the adjacency matrix, to characterize social networks.
Random Projections for Linear Support Vector Machines
Paul, Saurabh, Boutsidis, Christos, Magdon-Ismail, Malik, Drineas, Petros
Let X be a data matrix of rank \rho, whose rows represent n points in d-dimensional space. The linear support vector machine constructs a hyperplane separator that maximizes the 1-norm soft margin. We develop a new oblivious dimension reduction technique which is precomputed and can be applied to any input matrix X. We prove that, with high probability, the margin and minimum enclosing ball in the feature space are preserved to within \epsilon-relative error, ensuring comparable generalization as in the original space in the case of classification. For regression, we show that the margin is preserved to \epsilon-relative error with high probability. We present extensive experiments with real and synthetic data to support our theory.
Hierarchical Quasi-Clustering Methods for Asymmetric Networks
Carlsson, Gunnar, Mémoli, Facundo, Ribeiro, Alejandro, Segarra, Santiago
This paper introduces hierarchical quasi-clustering methods, a generalization of hierarchical clustering for asymmetric networks where the output structure preserves the asymmetry of the input data. We show that this output structure is equivalent to a finite quasi-ultrametric space and study admissibility with respect to two desirable properties. We prove that a modified version of single linkage is the only admissible quasi-clustering method. Moreover, we show stability of the proposed method and we establish invariance properties fulfilled by it. Algorithms are further developed and the value of quasi-clustering analysis is illustrated with a study of internal migration within United States.