18,455 research outputs found
A Smoothed Dual Approach for Variational Wasserstein Problems
Variational problems that involve Wasserstein distances have been recently
proposed to summarize and learn from probability measures. Despite being
conceptually simple, such problems are computationally challenging because they
involve minimizing over quantities (Wasserstein distances) that are themselves
hard to compute. We show that the dual formulation of Wasserstein variational
problems introduced recently by Carlier et al. (2014) can be regularized using
an entropic smoothing, which leads to smooth, differentiable, convex
optimization problems that are simpler to implement and numerically more
stable. We illustrate the versatility of this approach by applying it to the
computation of Wasserstein barycenters and gradient flows of spacial
regularization functionals
Simultaneous identification of specifically interacting paralogs and inter-protein contacts by Direct-Coupling Analysis
Understanding protein-protein interactions is central to our understanding of
almost all complex biological processes. Computational tools exploiting rapidly
growing genomic databases to characterize protein-protein interactions are
urgently needed. Such methods should connect multiple scales from evolutionary
conserved interactions between families of homologous proteins, over the
identification of specifically interacting proteins in the case of multiple
paralogs inside a species, down to the prediction of residues being in physical
contact across interaction interfaces. Statistical inference methods detecting
residue-residue coevolution have recently triggered considerable progress in
using sequence data for quaternary protein structure prediction; they require,
however, large joint alignments of homologous protein pairs known to interact.
The generation of such alignments is a complex computational task on its own;
application of coevolutionary modeling has in turn been restricted to proteins
without paralogs, or to bacterial systems with the corresponding coding genes
being co-localized in operons. Here we show that the Direct-Coupling Analysis
of residue coevolution can be extended to connect the different scales, and
simultaneously to match interacting paralogs, to identify inter-protein
residue-residue contacts and to discriminate interacting from noninteracting
families in a multiprotein system. Our results extend the potential
applications of coevolutionary analysis far beyond cases treatable so far.Comment: Main Text 19 pages Supp. Inf. 16 page
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