Molecular Shape Analysis based uponthe Morse-Smale Complexand the Connolly Function

Docking is the process by which two or several molecules form a complex. Docking involves the geometry of the molecular surfaces, as well as chemical and energetical considerations. In the mid-eighties, Connolly proposed a docking algorithm matching surface {\em knobs} with surface {\em depressions}. Knobs and depressions refer to the extrema of the {\em Connolly} function, which is defined as follows. Given a surface \calM bounding a three-dimensional domain $X$, and a sphere $S$ centered at a point $p$ of \calM, the Connolly function is equal to the solid angle of the portion of $S$ containing within $X$. We recast the notions of knob and depression of the Connolly function in the framework of Morse theory for functions defined over two-dimensional manifolds. First, we study the critical points of the Connolly function for smooth surfaces. Second, we provide an efficient algorithm for computing the Connolly function over a triangulated surface. Third, we introduce a Morse-Smale decomposition based on Forman's discrete Morse theory, and provide an $O(n\log n)$ algorithm to construct it. This decomposition induces a partition of the surface into regions of homogeneous flow, and provides an elegant way to relate local quantities to global ones ---from critical points to Euler's characteristic of the surface. Fourth, we apply this Morse-Smale decomposition to the discrete gradient vector field induced by Connolly's function, and present experimental results for several mesh models

BodyNet: Volumetric Inference of 3D Human Body Shapes

Human shape estimation is an important task for video editing, animation and fashion industry. Predicting 3D human body shape from natural images, however, is highly challenging due to factors such as variation in human bodies, clothing and viewpoint. Prior methods addressing this problem typically attempt to fit parametric body models with certain priors on pose and shape. In this work we argue for an alternative representation and propose BodyNet, a neural network for direct inference of volumetric body shape from a single image. BodyNet is an end-to-end trainable network that benefits from (i) a volumetric 3D loss, (ii) a multi-view re-projection loss, and (iii) intermediate supervision of 2D pose, 2D body part segmentation, and 3D pose. Each of them results in performance improvement as demonstrated by our experiments. To evaluate the method, we fit the SMPL model to our network output and show state-of-the-art results on the SURREAL and Unite the People datasets, outperforming recent approaches. Besides achieving state-of-the-art performance, our method also enables volumetric body-part segmentation.Comment: Appears in: European Conference on Computer Vision 2018 (ECCV 2018). 27 page

Topological Reconstruction of Oil Reservoirs from Seismic Surfaces

This paper describes the main aspects of Project Geosis. It is an ongoing three year project between the Brazilian oil company Petrobras and the Pontifical Catholic University of Rio de Janeiro, Brazil. Its main objective is to extract information from seismic data through the use of geometric and topological modeling, as well as scientific visualization

Optimal topological simplification of discrete functions on surfaces

We solve the problem of minimizing the number of critical points among all functions on a surface within a prescribed distance {\delta} from a given input function. The result is achieved by establishing a connection between discrete Morse theory and persistent homology. Our method completely removes homological noise with persistence less than 2{\delta}, constructively proving the tightness of a lower bound on the number of critical points given by the stability theorem of persistent homology in dimension two for any input function. We also show that an optimal solution can be computed in linear time after persistence pairs have been computed.Comment: 27 pages, 8 figure

Towards Minimal Barcodes

In the setting of persistent homology computation, a useful tool is the persistence barcode representation in which pairs of birth and death times of homology classes are encoded in the form of intervals. Starting from a polyhedral complex K (an object subdivided into cells which are polytopes) and an initial order of the set of vertices, we are concerned with the general problem of searching for filters (an order of the rest of the cells) that provide a minimal barcode representation in the sense of having minimal number of “k-significant” intervals, which correspond to homology classes with life-times longer than a fixed number k. As a first step, in this paper we provide an algorithm for computing such a filter for k = 1 on the Hasse diagram of the poset of faces of K

Fast extraction of neuron morphologies from large-scale SBFSEM image stacks

Neuron morphology is frequently used to classify cell-types in the mammalian cortex. Apart from the shape of the soma and the axonal projections, morphological classification is largely defined by the dendrites of a neuron and their subcellular compartments, referred to as dendritic spines. The dimensions of a neuron’s dendritic compartment, including its spines, is also a major determinant of the passive and active electrical excitability of dendrites. Furthermore, the dimensions of dendritic branches and spines change during postnatal development and, possibly, following some types of neuronal activity patterns, changes depending on the activity of a neuron. Due to their small size, accurate quantitation of spine number and structure is difficult to achieve (Larkman, J Comp Neurol 306:332, 1991). Here we follow an analysis approach using high-resolution EM techniques. Serial block-face scanning electron microscopy (SBFSEM) enables automated imaging of large specimen volumes at high resolution. The large data sets generated by this technique make manual reconstruction of neuronal structure laborious. Here we present NeuroStruct, a reconstruction environment developed for fast and automated analysis of large SBFSEM data sets containing individual stained neurons using optimized algorithms for CPU and GPU hardware. NeuroStruct is based on 3D operators and integrates image information from image stacks of individual neurons filled with biocytin and stained with osmium tetroxide. The focus of the presented work is the reconstruction of dendritic branches with detailed representation of spines. NeuroStruct delivers both a 3D surface model of the reconstructed structures and a 1D geometrical model corresponding to the skeleton of the reconstructed structures. Both representations are a prerequisite for analysis of morphological characteristics and simulation signalling within a neuron that capture the influence of spines

Novel Methods for Analysing Bacterial Tracks Reveal Persistence in Rhodobacter sphaeroides

Tracking bacteria using video microscopy is a powerful experimental approach to probe their motile behaviour. The trajectories obtained contain much information relating to the complex patterns of bacterial motility. However, methods for the quantitative analysis of such data are limited. Most swimming bacteria move in approximately straight lines, interspersed with random reorientation phases. It is therefore necessary to segment observed tracks into swimming and reorientation phases to extract useful statistics. We present novel robust analysis tools to discern these two phases in tracks. Our methods comprise a simple and effective protocol for removing spurious tracks from tracking datasets, followed by analysis based on a two-state hidden Markov model, taking advantage of the availability of mutant strains that exhibit swimming-only or reorientating-only motion to generate an empirical prior distribution. Using simulated tracks with varying levels of added noise, we validate our methods and compare them with an existing heuristic method. To our knowledge this is the first example of a systematic assessment of analysis methods in this field. The new methods are substantially more robust to noise and introduce less systematic bias than the heuristic method. We apply our methods to tracks obtained from the bacterial species Rhodobacter sphaeroides and Escherichia coli. Our results demonstrate that R. sphaeroides exhibits persistence over the course of a tumbling event, which is a novel result with important implications in the study of this and similar species