A Map of the Inorganic Ternary Metal Nitrides

Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space, where stringent synthesis constraints have limited the exploration of this important class of functional materials. Here, we employ a suite of computational materials discovery and informatics tools to construct a large stability map of the inorganic ternary metal nitrides. Our map clusters the ternary nitrides into chemical families with distinct stability and metastability, and highlights hundreds of promising new ternary nitride spaces for experimental investigation--from which we experimentally realized 7 new Zn- and Mg-based ternary nitrides. By extracting the mixed metallicity, ionicity, and covalency of solid-state bonding from the DFT-computed electron density, we reveal the complex interplay between chemistry, composition, and electronic structure in governing large-scale stability trends in ternary nitride materials

Assortative mixing in close-packed spatial networks

Background In recent years, there is aroused interest in expressing complex systems as networks of interacting nodes. Using descriptors from graph theory, it has been possible to classify many diverse systems derived from social and physical sciences alike. In particular, folded proteins as examples of self-assembled complex molecules have also been investigated intensely using these tools. However, we need to develop additional measures to classify different systems, in order to dissect the underlying hierarchy. Methodology and Principal Findings In this study, a general analytical relation for the dependence of nearest neighbor degree correlations on degree is derived. Dependence of local clustering on degree is shown to be the sole determining factor of assortative versus disassortative mixing in networks. The characteristics of networks constructed from spatial atomic/molecular systems exemplified by self-organized residue networks built from folded protein structures and block copolymers, atomic clusters and well-compressed polymeric melts are studied. Distributions of statistical properties of the networks are presented. For these densely-packed systems, assortative mixing in the network construction is found to apply, and conditions are derived for a simple linear dependence. Conclusions Our analyses (i) reveal patterns that are common to close-packed clusters of atoms/molecules, (ii) identify the type of surface effects prominent in different close-packed systems, and (iii) associate fingerprints that may be used to classify networks with varying types of correlations

Invited review: Epidemics on social networks

Since its first formulations almost a century ago, mathematical models for disease spreading contributed to understand, evaluate and control the epidemic processes.They promoted a dramatic change in how epidemiologists thought of the propagation of infectious diseases.In the last decade, when the traditional epidemiological models seemed to be exhausted, new types of models were developed.These new models incorporated concepts from graph theory to describe and model the underlying social structure.Many of these works merely produced a more detailed extension of the previous results, but some others triggered a completely new paradigm in the mathematical study of epidemic processes. In this review, we will introduce the basic concepts of epidemiology, epidemic modeling and networks, to finally provide a brief description of the most relevant results in the field.Comment: 17 pages, 13 figure

Topological susceptibility in Lattice QCD with unimproved Wilson fermions

We address a long standing problem regarding topology in lattice simulations of QCD with unimproved Wilson fermions. Earlier attempt with unimproved Wilson fermions at \beta =5.6 to verify the suppression of topological susceptibility with decreasing quark mass (m_q) was unable to unambiguously confirm the suppression. We carry out systematic calculations for two degenerate flavours at two different lattice spacings (\beta = 5.6 and 5.8). The effects of quark mass, lattice volume and the lattice spacing on the spanning of different topological sectors are presented. We unambiguously demonstrate the suppression of the topological susceptibility with decreasing quark mass, expected from chiral Ward identity and chiral perturbation theory.Comment: 1 figure and clarifying remarks added, results and conclusion unchanged. Accepted for publication in Physics Letters

Hyperspectral Unmixing Overview: Geometrical, Statistical, and Sparse Regression-Based Approaches

Imaging spectrometers measure electromagnetic energy scattered in their instantaneous field view in hundreds or thousands of spectral channels with higher spectral resolution than multispectral cameras. Imaging spectrometers are therefore often referred to as hyperspectral cameras (HSCs). Higher spectral resolution enables material identification via spectroscopic analysis, which facilitates countless applications that require identifying materials in scenarios unsuitable for classical spectroscopic analysis. Due to low spatial resolution of HSCs, microscopic material mixing, and multiple scattering, spectra measured by HSCs are mixtures of spectra of materials in a scene. Thus, accurate estimation requires unmixing. Pixels are assumed to be mixtures of a few materials, called endmembers. Unmixing involves estimating all or some of: the number of endmembers, their spectral signatures, and their abundances at each pixel. Unmixing is a challenging, ill-posed inverse problem because of model inaccuracies, observation noise, environmental conditions, endmember variability, and data set size. Researchers have devised and investigated many models searching for robust, stable, tractable, and accurate unmixing algorithms. This paper presents an overview of unmixing methods from the time of Keshava and Mustard's unmixing tutorial [1] to the present. Mixing models are first discussed. Signal-subspace, geometrical, statistical, sparsity-based, and spatial-contextual unmixing algorithms are described. Mathematical problems and potential solutions are described. Algorithm characteristics are illustrated experimentally.Comment: This work has been accepted for publication in IEEE Journal of Selected Topics in Applied Earth Observations and Remote Sensin

From patterned response dependency to structured covariate dependency: categorical-pattern-matching

Data generated from a system of interest typically consists of measurements from an ensemble of subjects across multiple response and covariate features, and is naturally represented by one response-matrix against one covariate-matrix. Likely each of these two matrices simultaneously embraces heterogeneous data types: continuous, discrete and categorical. Here a matrix is used as a practical platform to ideally keep hidden dependency among/between subjects and features intact on its lattice. Response and covariate dependency is individually computed and expressed through mutliscale blocks via a newly developed computing paradigm named Data Mechanics. We propose a categorical pattern matching approach to establish causal linkages in a form of information flows from patterned response dependency to structured covariate dependency. The strength of an information flow is evaluated by applying the combinatorial information theory. This unified platform for system knowledge discovery is illustrated through five data sets. In each illustrative case, an information flow is demonstrated as an organization of discovered knowledge loci via emergent visible and readable heterogeneity. This unified approach fundamentally resolves many long standing issues, including statistical modeling, multiple response, renormalization and feature selections, in data analysis, but without involving man-made structures and distribution assumptions. The results reported here enhance the idea that linking patterns of response dependency to structures of covariate dependency is the true philosophical foundation underlying data-driven computing and learning in sciences.Comment: 32 pages, 10 figures, 3 box picture