iMapD: intrinsic Map Dynamics exploration for uncharted effective free energy landscapes

We describe and implement iMapD, a computer-assisted approach for accelerating the exploration of uncharted effective Free Energy Surfaces (FES), and more generally for the extraction of coarse-grained, macroscopic information from atomistic or stochastic (here Molecular Dynamics, MD) simulations. The approach functionally links the MD simulator with nonlinear manifold learning techniques. The added value comes from biasing the simulator towards new, unexplored phase space regions by exploiting the smoothness of the (gradually, as the exploration progresses) revealed intrinsic low-dimensional geometry of the FES

Utilizing Graph Structure for Machine Learning

The information age has led to an explosion in the size and availability of data. This data often exhibits graph-structure that is either explicitly defined, as in the web of a social network, or is implicitly defined and can be determined by measuring similarity between objects. Utilizing this graph-structure allows for the design of machine learning algorithms that reflect not only the attributes of individual objects but their relationships to every other object in the domain as well. This thesis investigates three machine learning problems and proposes novel methods that leverage the graph-structure inherent in the tasks. Quantum walk neural networks are classical neural nets that use quantum random walks for classifying and regressing on graphs. Asymmetric directed node embeddings are another neural network architecture designed to embed the nodes of a directed graph into a vector space. Filtered manifold alignment is a novel two-step approach to domain adaptation

Discovering visual concept structure with sparse and incomplete tags

This work was partially supported by the China Scholarship Council, Vision Semantics Limited, and Royal Society Newton Advanced Fellowship Programme (NA150459)

Unsupervised Structural Embedding Methods for Efficient Collective Network Mining

How can we align accounts of the same user across social networks? Can we identify the professional role of an email user from their patterns of communication? Can we predict the medical effects of chemical compounds from their atomic network structure? Many problems in graph data mining, including all of the above, are defined on multiple networks. The central element to all of these problems is cross-network comparison, whether at the level of individual nodes or entities in the network or at the level of entire networks themselves. To perform this comparison meaningfully, we must describe the entities in each network expressively in terms of patterns that generalize across the networks. Moreover, because the networks in question are often very large, our techniques must be computationally efficient. In this thesis, we propose scalable unsupervised methods that embed nodes in vector space by mapping nodes with similar structural roles in their respective networks, even if they come from different networks, to similar parts of the embedding space. We perform network alignment by matching nodes across two or more networks based on the similarity of their embeddings, and refine this process by reinforcing the consistency of each node’s alignment with those of its neighbors. By characterizing the distribution of node embeddings in a graph, we develop graph-level feature vectors that are highly effective for graph classification. With principled sparsification and randomized approximation techniques, we make all our methods computationally efficient and able to scale to graphs with millions of nodes or edges. We demonstrate the effectiveness of structural node embeddings on industry-scale applications, and propose an extensive set of embedding evaluation techniques that lay the groundwork for further methodological development and application.PHDComputer Science & EngineeringUniversity of Michigan, Horace H. Rackham School of Graduate Studieshttp://deepblue.lib.umich.edu/bitstream/2027.42/162895/1/mheimann_1.pd

A Taxonomy of Deep Convolutional Neural Nets for Computer Vision

Traditional architectures for solving computer vision problems and the degree of success they enjoyed have been heavily reliant on hand-crafted features. However, of late, deep learning techniques have offered a compelling alternative -- that of automatically learning problem-specific features. With this new paradigm, every problem in computer vision is now being re-examined from a deep learning perspective. Therefore, it has become important to understand what kind of deep networks are suitable for a given problem. Although general surveys of this fast-moving paradigm (i.e. deep-networks) exist, a survey specific to computer vision is missing. We specifically consider one form of deep networks widely used in computer vision - convolutional neural networks (CNNs). We start with "AlexNet" as our base CNN and then examine the broad variations proposed over time to suit different applications. We hope that our recipe-style survey will serve as a guide, particularly for novice practitioners intending to use deep-learning techniques for computer vision.Comment: Published in Frontiers in Robotics and AI (http://goo.gl/6691Bm

Analysis and Manipulation of Repetitive Structures of Varying Shape

Self-similarity and repetitions are ubiquitous in man-made and natural objects. Such structural regularities often relate to form, function, aesthetics, and design considerations. Discovering structural redundancies along with their dominant variations from 3D geometry not only allows us to better understand the underlying objects, but is also beneficial for several geometry processing tasks including compact representation, shape completion, and intuitive shape manipulation. To identify these repetitions, we present a novel detection algorithm based on analyzing a graph of surface features. We combine general feature detection schemes with a RANSAC-based randomized subgraph searching algorithm in order to reliably detect recurring patterns of locally unique structures. A subsequent segmentation step based on a simultaneous region growing is applied to verify that the actual data supports the patterns detected in the feature graphs. We introduce our graph based detection algorithm on the example of rigid repetitive structure detection. Then we extend the approach to allow more general deformations between the detected parts. We introduce subspace symmetries whereby we characterize similarity by requiring the set of repeating structures to form a low dimensional shape space. We discover these structures based on detecting linearly correlated correspondences among graphs of invariant features. The found symmetries along with the modeled variations are useful for a variety of applications including non-local and non-rigid denoising. Employing subspace symmetries for shape editing, we introduce a morphable part model for smart shape manipulation. The input geometry is converted to an assembly of deformable parts with appropriate boundary conditions. Our method uses self-similarities from a single model or corresponding parts of shape collections as training input and allows the user also to reassemble the identified parts in new configurations, thus exploiting both the discrete and continuous learned variations while ensuring appropriate boundary conditions across part boundaries. We obtain an interactive yet intuitive shape deformation framework producing realistic deformations on classes of objects that are difficult to edit using repetition-unaware deformation techniques

Inferring Geodesic Cerebrovascular Graphs: Image Processing, Topological Alignment and Biomarkers Extraction

A vectorial representation of the vascular network that embodies quantitative features - location, direction, scale, and bifurcations - has many potential neuro-vascular applications. Patient-specific models support computer-assisted surgical procedures in neurovascular interventions, while analyses on multiple subjects are essential for group-level studies on which clinical prediction and therapeutic inference ultimately depend. This first motivated the development of a variety of methods to segment the cerebrovascular system. Nonetheless, a number of limitations, ranging from data-driven inhomogeneities, the anatomical intra- and inter-subject variability, the lack of exhaustive ground-truth, the need for operator-dependent processing pipelines, and the highly non-linear vascular domain, still make the automatic inference of the cerebrovascular topology an open problem. In this thesis, brain vessels’ topology is inferred by focusing on their connectedness. With a novel framework, the brain vasculature is recovered from 3D angiographies by solving a connectivity-optimised anisotropic level-set over a voxel-wise tensor field representing the orientation of the underlying vasculature. Assuming vessels joining by minimal paths, a connectivity paradigm is formulated to automatically determine the vascular topology as an over-connected geodesic graph. Ultimately, deep-brain vascular structures are extracted with geodesic minimum spanning trees. The inferred topologies are then aligned with similar ones for labelling and propagating information over a non-linear vectorial domain, where the branching pattern of a set of vessels transcends a subject-specific quantized grid. Using a multi-source embedding of a vascular graph, the pairwise registration of topologies is performed with the state-of-the-art graph matching techniques employed in computer vision. Functional biomarkers are determined over the neurovascular graphs with two complementary approaches. Efficient approximations of blood flow and pressure drop account for autoregulation and compensation mechanisms in the whole network in presence of perturbations, using lumped-parameters analog-equivalents from clinical angiographies. Also, a localised NURBS-based parametrisation of bifurcations is introduced to model fluid-solid interactions by means of hemodynamic simulations using an isogeometric analysis framework, where both geometry and solution profile at the interface share the same homogeneous domain. Experimental results on synthetic and clinical angiographies validated the proposed formulations. Perspectives and future works are discussed for the group-wise alignment of cerebrovascular topologies over a population, towards defining cerebrovascular atlases, and for further topological optimisation strategies and risk prediction models for therapeutic inference. Most of the algorithms presented in this work are available as part of the open-source package VTrails

High Performance Computing Techniques to Better Understand Protein Conformational Space

This thesis presents an amalgamation of high performance computing techniques to get better insight into protein molecular dynamics. Key aspects of protein function and dynamics can be learned from their conformational space. Datasets that represent the complex nuances of a protein molecule are high dimensional. Efficient dimensionality reduction becomes indispensable for the analysis of such exorbitant datasets. Dimensionality reduction forms a formidable portion of this work and its application has been explored for other datasets as well. It begins with the parallelization of a known non-liner feature reduction algorithm called Isomap. The code for the algorithm was re-written in C with portions of it parallelized using OpenMP. Next, a novel data instance reduction method was devised which evaluates the information content offered by each data point, which ultimately helps in truncation of the dataset with much fewer data points to evaluate. Once a framework has been established to reduce the number of variables representing a dataset, the work is extended to explore algebraic topology techniques to extract meaningful information from these datasets. This step is the one that helps in sampling the conformations of interest of a protein molecule. The method employs the notion of hierarchical clustering to identify classes within a molecule, thereafter, algebraic topology is used to analyze these classes. Finally, the work is concluded by presenting an approach to solve the open problem of protein folding. A Monte-Carlo based tree search algorithm is put forth to simulate the pathway that a certain protein conformation undertakes to reach another conformation. The dissertation, in its entirety, offers solutions to a few problems that hinder the progress of solution for the vast problem of understanding protein dynamics. The motion of a protein molecule is guided by changes in its energy profile. In this course the molecule gradually slips from one energy class to another. Structurally, this switch is transient spanning over milliseconds or less and hence is difficult to be captured solely by the work in wet laboratories