Multiple Shape Registration using Constrained Optimal Control

Lagrangian particle formulations of the large deformation diffeomorphic metric mapping algorithm (LDDMM) only allow for the study of a single shape. In this paper, we introduce and discuss both a theoretical and practical setting for the simultaneous study of multiple shapes that are either stitched to one another or slide along a submanifold. The method is described within the optimal control formalism, and optimality conditions are given, together with the equations that are needed to implement augmented Lagrangian methods. Experimental results are provided for stitched and sliding surfaces

Distribution on Warp Maps for Alignment of Open and Closed Curves

Alignment of curve data is an integral part of their statistical analysis, and can be achieved using model- or optimization-based approaches. The parameter space is usually the set of monotone, continuous warp maps of a domain. Infinite-dimensional nature of the parameter space encourages sampling based approaches, which require a distribution on the set of warp maps. Moreover, the distribution should also enable sampling in the presence of important landmark information on the curves which constrain the warp maps. For alignment of closed and open curves in $\mathbb{R}^d, d=1,2,3$, possibly with landmark information, we provide a constructive, point-process based definition of a distribution on the set of warp maps of $[0,1]$ and the unit circle $\mathbb{S}^1$ that is (1) simple to sample from, and (2) possesses the desiderata for decomposition of the alignment problem with landmark constraints into multiple unconstrained ones. For warp maps on $[0,1]$, the distribution is related to the Dirichlet process. We demonstrate its utility by using it as a prior distribution on warp maps in a Bayesian model for alignment of two univariate curves, and as a proposal distribution in a stochastic algorithm that optimizes a suitable alignment functional for higher-dimensional curves. Several examples from simulated and real datasets are provided

Digital Alchemy for Materials Design: Colloids and Beyond

Starting with the early alchemists, a holy grail of science has been to make desired materials by modifying the attributes of basic building blocks. Building blocks that show promise for assembling new complex materials can be synthesized at the nanoscale with attributes that would astonish the ancient alchemists in their versatility. However, this versatility means that making direct connection between building block attributes and bulk behavior is both necessary for rationally engineering materials, and difficult because building block attributes can be altered in many ways. Here we show how to exploit the malleability of the valence of colloidal nanoparticle "elements" to directly and quantitatively link building block attributes to bulk behavior through a statistical thermodynamic framework we term "digital alchemy". We use this framework to optimize building blocks for a given target structure, and to determine which building block attributes are most important to control for self assembly, through a set of novel thermodynamic response functions, moduli and susceptibilities. We thereby establish direct links between the attributes of colloidal building blocks and the bulk structures they form. Moreover, our results give concrete solutions to the more general conceptual challenge of optimizing emergent behaviors in nature, and can be applied to other types of matter. As examples, we apply digital alchemy to systems of truncated tetrahedra, rhombic dodecahedra, and isotropically interacting spheres that self assemble diamond, FCC, and icosahedral quasicrystal structures, respectively.Comment: 17 REVTeX pages, title fixed to match journal versio