How round is a protein? Exploring protein structures for globularity using conformal mapping.

We present a new algorithm that automatically computes a measure of the geometric difference between the surface of a protein and a round sphere. The algorithm takes as input two triangulated genus zero surfaces representing the protein and the round sphere, respectively, and constructs a discrete conformal map f between these surfaces. The conformal map is chosen to minimize a symmetric elastic energy E S (f) that measures the distance of f from an isometry. We illustrate our approach on a set of basic sample problems and then on a dataset of diverse protein structures. We show first that E S (f) is able to quantify the roundness of the Platonic solids and that for these surfaces it replicates well traditional measures of roundness such as the sphericity. We then demonstrate that the symmetric elastic energy E S (f) captures both global and local differences between two surfaces, showing that our method identifies the presence of protruding regions in protein structures and quantifies how these regions make the shape of a protein deviate from globularity. Based on these results, we show that E S (f) serves as a probe of the limits of the application of conformal mapping to parametrize protein shapes. We identify limitations of the method and discuss its extension to achieving automatic registration of protein structures based on their surface geometry

Landmark-Matching Transformation with Large Deformation Via n-dimensional Quasi-conformal Maps

We propose a new method to obtain landmark-matching transformations between n-dimensional Euclidean spaces with large deformations. Given a set of feature correspondences, our algorithm searches for an optimal folding-free mapping that satisfies the prescribed landmark constraints. The standard conformality distortion defined for mappings between 2-dimensional spaces is first generalized to the n-dimensional conformality distortion K(f) for a mapping f between n-dimensional Euclidean spaces (n ≥ 3). We then propose a variational model involving K(f) to tackle the landmark-matching problem in higher dimensional spaces. The generalized conformality term K(f) enforces the bijectivity of the optimized mapping and minimizes its local geometric distortions even with large deformations. Another challenge is the high computational cost of the proposed model. To tackle this, we have also proposed a numerical method to solve the optimization problem more efficiently. Alternating direction method with multiplier is applied to split the optimization problem into two subproblems. Preconditioned conjugate gradient method with multi-grid preconditioner is applied to solve one of the sub-problems, while a fixed-point iteration is proposed to solve another subproblem. Experiments have been carried out on both synthetic examples and lung CT images to compute the diffeomorphic landmark-matching transformation with different landmark constraints. Results show the efficacy of our proposed model to obtain a folding-free landmark-matching transformation between n-dimensional spaces with large deformations

Learning shape correspondence with anisotropic convolutional neural networks

Establishing correspondence between shapes is a fundamental problem in geometry processing, arising in a wide variety of applications. The problem is especially difficult in the setting of non-isometric deformations, as well as in the presence of topological noise and missing parts, mainly due to the limited capability to model such deformations axiomatically. Several recent works showed that invariance to complex shape transformations can be learned from examples. In this paper, we introduce an intrinsic convolutional neural network architecture based on anisotropic diffusion kernels, which we term Anisotropic Convolutional Neural Network (ACNN). In our construction, we generalize convolutions to non-Euclidean domains by constructing a set of oriented anisotropic diffusion kernels, creating in this way a local intrinsic polar representation of the data (`patch'), which is then correlated with a filter. Several cascades of such filters, linear, and non-linear operators are stacked to form a deep neural network whose parameters are learned by minimizing a task-specific cost. We use ACNNs to effectively learn intrinsic dense correspondences between deformable shapes in very challenging settings, achieving state-of-the-art results on some of the most difficult recent correspondence benchmarks