Related papers: Local structure characterization in particle syste…
Key to structured prediction is exploiting the problem structure to simplify the learning process. A major challenge arises when data exhibit a local structure (e.g., are made by "parts") that can be leveraged to better approximate the…
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex…
While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics. This book aims…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…
Local data structures are systems of neighbourhoods within data sets. Specifications of neighbourhoods can arise in multiple ways, for example, from global geometric structure (stellar charts), combinatorial structure (weighted graphs),…
Formulating order metrics that sensitively quantify the degree of order/disorder in many-particle systems in $d$-dimensional Euclidean space $\mathbb{R}^d$ across length scales is an outstanding challenge in physics, chemistry, and…
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…
Particle filters are computational techniques for estimating the state of dynamical systems by integrating observational data with model predictions. This work introduces a class of Localized Particle Filters (LPFs) that exploit spatial…
This work reports a new methodology aimed at describing characteristics of protein structural shapes, and suggests a framework in which to resolve or classify automatically such structures into known families. This new approach to protein…
We explore the sensitivity of several core-level spectroscopic methods to the underlying atomistic structure by using the water molecule as our test system. We first define a metric that measures the magnitude of spectral change as a…
A brief review is presented of the scaling of complex fluids, polymers and polyelectrolytes in solution and in confined geometry, in thermodynamical, structural and rheology properties using equilibrium and nonequilibrium dissipative…
Many forms of programmable matter have been proposed for various tasks. We use an abstract model of self-organizing particle systems for programmable matter which could be used for a variety of applications, including smart paint and…
In principle, all the natural systems such as biological, ecological and economical systems are structure-variable systems (in which some environment parameters are not fixed). In this Letter we show that data sequences from many…
A measure of complexity based on a probabilistic description of physical systems is proposed. This measure incorporates the main features of the intuitive notion of such a magnitude. It can be applied to many physical situations and to…
A promising approach to accurate positioning of robots is ground texture based localization. It is based on the observation that visual features of ground images enable fingerprint-like place recognition. We tackle the issue of efficient…
In a recent study by some of us, we have proposed a new measure of the structure of a liquid, the softness of the mean-field caging potential, and shown that it can describe the temperature dependence of the dynamics. In this work, we put…
The interplay between process behaviour and spatial aspects of computation has become more and more relevant in Computer Science, especially in the field of collective adaptive systems, but also, more generally, when dealing with systems…
Imaging techniques are essential tools for inquiring a number of properties from different materials. Liquid crystals are often investigated via optical and image processing methods. In spite of that, considerably less attention has been…
We measure and compare three correlation lengths proposed to describe the extent of structural order in amorphous systems. In particular, the recently proposed "patch correlation length" is measured as a function of temperature and…
To facilitate the design and optimization of nanomaterials for a given application it is necessary to understand the relationship between structure and physical properties. For large nanomaterials, there is imprecise structural information…