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PCA Beyond The Concept of Manifolds: Principal Trees, Metro Maps, and Elastic Cubic Complexes

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 Added by Alexander Gorban
 Publication date 2007
  fields Physics
and research's language is English




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Multidimensional data distributions can have complex topologies and variable local dimensions. To approximate complex data, we propose a new type of low-dimensional ``principal object: a principal cubic complex. This complex is a generalization of linear and non-linear principal manifolds and includes them as a particular case. To construct such an object, we combine a method of topological grammars with the minimization of an elastic energy defined for its embedment into multidimensional data space. The whole complex is presented as a system of nodes and springs and as a product of one-dimensional continua (represented by graphs), and the grammars describe how these continua transform during the process of optimal complex construction. The simplest case of a topological grammar (``add a node, ``bisect an edge) is equivalent to the construction of ``principal trees, an object useful in many practical applications. We demonstrate how it can be applied to the analysis of bacterial genomes and for visualization of cDNA microarray data using the ``metro map representation. The preprint is supplemented by animation: ``How the topological grammar constructs branching principal components (AnimatedBranchingPCA.gif).

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Principal manifolds are defined as lines or surfaces passing through ``the middle of data distribution. Linear principal manifolds (Principal Components Analysis) are routinely used for dimension reduction, noise filtering and data visualization. Recently, methods for constructing non-linear principal manifolds were proposed, including our elastic maps approach which is based on a physical analogy with elastic membranes. We have developed a general geometric framework for constructing ``principal objects of various dimensions and topologies with the simplest quadratic form of the smoothness penalty which allows very effective parallel implementations. Our approach is implemented in three programming languages (C++, Java and Delphi) with two graphical user interfaces (VidaExpert http://bioinfo.curie.fr/projects/vidaexpert and ViMiDa http://bioinfo-out.curie.fr/projects/vimida applications). In this paper we overview the method of elastic maps and present in detail one of its major applications: the visualization of microarray data in bioinformatics. We show that the method of elastic maps outperforms linear PCA in terms of data approximation, representation of between-point distance structure, preservation of local point neighborhood and representing point classes in low-dimensional spaces.
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We analyze the connectivity structure of weighted brain networks extracted from spontaneous magnetoencephalographic (MEG) signals of healthy subjects and epileptic patients (suffering from absence seizures) recorded at rest. We find that, for the activities in the 5-14 Hz range, healthy brains exhibit a sparse connectivity, whereas the brain networks of patients display a rich connectivity with clear modular structure. Our results suggest that modularity plays a key role in the functional organization of brain areas during normal and pathological neural activities at rest.
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An algorithm for optimization of signal significance or any other classification figure of merit suited for analysis of high energy physics (HEP) data is described. This algorithm trains decision trees on many bootstrap replicas of training data with each tree required to optimize the signal significance or any other chosen figure of merit. New data are then classified by a simple majority vote of the built trees. The performance of this algorithm has been studied using a search for the radiative leptonic decay B->gamma l nu at BaBar and shown to be superior to that of all other attempted classifiers including such powerful methods as boosted decision trees. In the B->gamma e nu channel, the described algorithm increases the expected signal significance from 2.4 sigma obtained by an original method designed for the B->gamma l nu analysis to 3.0 sigma.
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