4,936 research outputs found

    Deep Unsupervised Learning of 3D Point Clouds via Graph Topology Inference and Filtering

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    We propose a deep autoencoder with graph topology inference and filtering to achieve compact representations of unorganized 3D point clouds in an unsupervised manner. Many previous works discretize 3D points to voxels and then use lattice-based methods to process and learn 3D spatial information; however, this leads to inevitable discretization errors. In this work, we handle raw 3D points without such compromise. The proposed networks follow the autoencoder framework with a focus on designing the decoder. The encoder adopts similar architectures as in PointNet. The decoder involves three novel modules. The folding module folds a canonical 2D lattice to the underlying surface of a 3D point cloud, achieving coarse reconstruction; the graph-topology-inference module learns a graph topology to represent pairwise relationships between 3D points, pushing the latent code to preserve both coordinates and pairwise relationships of points in 3D point clouds; and the graph-filtering module couples the above two modules, refining the coarse reconstruction through a learnt graph topology to obtain the final reconstruction. The proposed decoder leverages a learnable graph topology to push the codeword to preserve representative features and further improve the unsupervised-learning performance. We further provide theoretical analyses of the proposed architecture. In the experiments, we validate the proposed networks in three tasks, including 3D point cloud reconstruction, visualization, and transfer classification. The experimental results show that (1) the proposed networks outperform the state-of-the-art methods in various tasks; (2) a graph topology can be inferred as auxiliary information without specific supervision on graph topology inference; and (3) graph filtering refines the reconstruction, leading to better performances.Comment: To appear in IEEE Transactions on Image Processin

    Fast event-based epidemiological simulations on national scales

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    We present a computational modeling framework for data-driven simulations and analysis of infectious disease spread in large populations. For the purpose of efficient simulations, we devise a parallel solution algorithm targeting multi-socket shared memory architectures. The model integrates infectious dynamics as continuous-time Markov chains and available data such as animal movements or aging are incorporated as externally defined events. To bring out parallelism and accelerate the computations, we decompose the spatial domain and optimize cross-boundary communication using dependency-aware task scheduling. Using registered livestock data at a high spatio-temporal resolution, we demonstrate that our approach not only is resilient to varying model configurations, but also scales on all physical cores at realistic work loads. Finally, we show that these very features enable the solution of inverse problems on national scales.Comment: 27 pages, 5 figure

    Rare-Event Sampling of Epigenetic Landscapes and Phenotype Transitions

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    Stochastic simulation has been a powerful tool for studying the dynamics of gene regulatory networks, particularly in terms of understanding how cell-phenotype stability and fate-transitions are impacted by noisy gene expression. However, gene networks often have dynamics characterized by multiple attractors. Stochastic simulation is often inefficient for such systems, because most of the simulation time is spent waiting for rare, barrier-crossing events to occur. We present a rare-event simulation-based method for computing epigenetic landscapes and phenotype-transitions in metastable gene networks. Our computational pipeline was inspired by studies of metastability and barrier-crossing in protein folding, and provides an automated means of computing and visualizing essential stationary and dynamic information that is generally inaccessible to conventional simulation. Applied to a network model of pluripotency in Embryonic Stem Cells, our simulations revealed rare phenotypes and approximately Markovian transitions among phenotype-states, occurring with a broad range of timescales. The relative probabilities of phenotypes and the transition paths linking pluripotency and differentiation are sensitive to global kinetic parameters governing transcription factor-DNA binding kinetics. Our approach significantly expands the capability of stochastic simulation to investigate gene regulatory network dynamics, which may help guide rational cell reprogramming strategies. Our approach is also generalizable to other types of molecular networks and stochastic dynamics frameworks

    Disentangled Human Body Embedding Based on Deep Hierarchical Neural Network

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    Human bodies exhibit various shapes for different identities or poses, but the body shape has certain similarities in structure and thus can be embedded in a low-dimensional space. This paper presents an autoencoder-like network architecture to learn disentangled shape and pose embedding specifically for the 3D human body. This is inspired by recent progress of deformation-based latent representation learning. To improve the reconstruction accuracy, we propose a hierarchical reconstruction pipeline for the disentangling process and construct a large dataset of human body models with consistent connectivity for the learning of the neural network. Our learned embedding can not only achieve superior reconstruction accuracy but also provide great flexibility in 3D human body generation via interpolation, bilinear interpolation, and latent space sampling. The results from extensive experiments demonstrate the powerfulness of our learned 3D human body embedding in various applications.Comment: This manuscript is accepted for publication in the IEEE Transactions on Visualization and Computer Graphics Journal (IEEE TVCG). The Code is available at https://github.com/Juyong/DHNN_BodyRepresentatio

    Topology, Landscapes, and Biomolecular Energy Transport

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    While ubiquitous, energy redistribution remains a poorly understood facet of the nonequilibrium thermodynamics of biomolecules. At the molecular level, finite-size effects, pronounced nonlinearities, and ballistic processes produce behavior that diverges from the macroscale. Here, we show that transient thermal transport reflects macromolecular energy landscape architecture through the topological characteristics of molecular contacts and the nonlinear processes that mediate dynamics. While the former determines transport pathways via pairwise interactions, the latter reflects frustration within the landscape for local conformational rearrangements. Unlike transport through small-molecule systems, such as alkanes, nonlinearity dominates over coherent processes at even quite short time- and length-scales. Our exhaustive all-atom simulations and novel local-in-time and space analysis, applicable to both theory and experiment, permit dissection of energy migration in biomolecules. The approach demonstrates that vibrational energy transport can probe otherwise inaccessible aspects of macromolecular dynamics and interactions that underly biological function.Comment: Final published version + supplementary inf

    An equation-free approach to coarse-graining the dynamics of networks

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    We propose and illustrate an approach to coarse-graining the dynamics of evolving networks (networks whose connectivity changes dynamically). The approach is based on the equation-free framework: short bursts of detailed network evolution simulations are coupled with lifting and restriction operators that translate between actual network realizations and their (appropriately chosen) coarse observables. This framework is used here to accelerate temporal simulations (through coarse projective integration), and to implement coarsegrained fixed point algorithms (through matrix-free Newton-Krylov GMRES). The approach is illustrated through a simple network evolution example, for which analytical approximations to the coarse-grained dynamics can be independently obtained, so as to validate the computational results. The scope and applicability of the approach, as well as the issue of selection of good coarse observables are discussed.Comment: 28 pages, 8 figure

    Distance measures and evolution of polymer chains in their topological space

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    Conformational transitions are ubiquitous in biomolecular systems, have significant functional roles and are subject to evolutionary pressures. Here we provide a first theoretical framework for topological transition, i.e. conformational transitions that are associated with changes in molecular topology. For folded linear biomolecules, arrangement of intramolecular contacts is identified as a key topological property, termed as circuit topology. Distance measures are proposed as reaction coordinates to represent progress along a pathway from initial topology to final topology. Certain topological classes are shown to be more accessible from a random topology. We study dynamic stability and pathway degeneracy associated with a topological reaction and found that off-pathways might seriously hamper evolution to desired topologies. Finally we present an algorithm for estimating the number of intermediate topologies visited during a topological reaction. The results of this study are relevant to, among others, structural studies of RNA and proteins, analysis of topologically associated domains in chromosomes, and molecular evolution.Comment: 21 pages, 7 figures, 4 appendixe

    Application of Quantum Annealing to Training of Deep Neural Networks

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    In Deep Learning, a well-known approach for training a Deep Neural Network starts by training a generative Deep Belief Network model, typically using Contrastive Divergence (CD), then fine-tuning the weights using backpropagation or other discriminative techniques. However, the generative training can be time-consuming due to the slow mixing of Gibbs sampling. We investigated an alternative approach that estimates model expectations of Restricted Boltzmann Machines using samples from a D-Wave quantum annealing machine. We tested this method on a coarse-grained version of the MNIST data set. In our tests we found that the quantum sampling-based training approach achieves comparable or better accuracy with significantly fewer iterations of generative training than conventional CD-based training. Further investigation is needed to determine whether similar improvements can be achieved for other data sets, and to what extent these improvements can be attributed to quantum effects.Comment: 18 page

    Single- and Multi-level Network Sparsification by Algebraic Distance

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    Network sparsification methods play an important role in modern network analysis when fast estimation of computationally expensive properties (such as the diameter, centrality indices, and paths) is required. We propose a method of network sparsification that preserves a wide range of structural properties. Depending on the analysis goals, the method allows to distinguish between local and global range edges that can be filtered out during the sparsification. First we rank edges by their algebraic distances and then we sample them. We also introduce a multilevel framework for sparsification that can be used to control the sparsification process at various coarse-grained resolutions. Based primarily on the matrix-vector multiplications, our method is easily parallelized for different architectures

    Memory efficient RNA energy landscape exploration

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    Energy landscapes provide a valuable means for studying the folding dynamics of short RNA molecules in detail by modeling all possible structures and their transitions. Higher abstraction levels based on a macro-state decomposition of the landscape enable the study of larger systems, however they are still restricted by huge memory requirements of exact approaches. We present a highly parallelizable local enumeration scheme that enables the computation of exact macro-state transition models with highly reduced memory requirements. The approach is evaluated on RNA secondary structure landscapes using a gradient basin definition for macro-states. Furthermore, we demonstrate the need for exact transition models by comparing two barrier-based appoaches and perform a detailed investigation of gradient basins in RNA energy landscapes. Source code is part of the C++ Energy Landscape Library available at http://www.bioinf.uni-freiburg.de/Software/
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