Related papers: Correlation: An Analyzing Tool for Liquids and for…
We propose a methodology to explore and measure the pairwise correlations that exist between variables in a dataset. The methodology leverages copulas for encoding dependence between two variables, state-of-the-art optimal transport for…
In a recent paper [S. Mandal et al., Phys. Rev. E 88, 022129 (2013)] the nature of spatial correlations of plasticity in hard sphere glasses was addressed both via computer simulations and in experiments. It was found that the…
In the Correlation Clustering problem, we are given a weighted graph $G$ with its edges labeled as "similar" or "dissimilar" by a binary classifier. The goal is to produce a clustering that minimizes the weight of "disagreements": the sum…
Wavefunctions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in bond-dissociation processes and transition-metal and actinide chemistry. To reach…
Providing effective guidance for users has long been an important and challenging task for efficient exploratory visual analytics, especially when selecting variables for visualization in high-dimensional datasets. Correlation is the most…
Given a complete graph $G = (V, E)$ where each edge is labeled $+$ or $-$, the Correlation Clustering problem asks to partition $V$ into clusters to minimize the number of $+$edges between different clusters plus the number of $-$edges…
The HBT-Analyzer is an universal tool for particle correlations analysis under the ROOT environment. It provides an efficient mixing mechanism, a wide range of correlation and monitoring functions, and a set of cuts that are applicable on…
Recent theories predict that when a supercooled liquid approaches the glass transition, particle clusters with a special "amorphous order" nucleate within the liquid, which lead to static correlations dictating the dramatic slowdown of…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
The growth of cooperatively rearranging regions was invoked long ago by Adam and Gibbs to explain the slowing down of glass-forming liquids. The lack of knowledge about the nature of the growing order, though, complicates the definition of…
Canonical Correlation Analysis (CCA) is a widely used spectral technique for finding correlation structures in multi-view datasets. In this paper, we tackle the problem of large scale CCA, where classical algorithms, usually requiring…
We present computer simulation results on the dynamic propensity [as defined by Widmer- Cooper, Harrowell, and Fynewever, Phys. Rev. Lett. 93, 135701 (2004)] in a Kob-Andersen binary Lennard-Jones liquid system consisting of 8788 particles.…
Currently there is considerable interest in making use of many-core processor architectures, such as Nvidia and AMD graphics processing units (GPUs) for scientific computing. In this work we explore the use of the Open Computing Language…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
We propose tabular two-dimensional correlation analysis for extracting features from multifaceted characterization data, essential for understanding material properties. This method visualizes similarities and phase lags in structural…
Here we revisit the quantum algorithms for obtaining Forrelation [Aaronson et al, 2015] values to evaluate some of the well-known cryptographically significant spectra of Boolean functions, namely the Walsh spectrum, the cross-correlation…
Establishing the structure-property relationship in amorphous materials has been a long-term grand challenge due to the lack of a unified description of the degree of disorder. In this work, we develop SPRamNet, a neural network based…
Several visualization schemes have been developed for imaging materials at the atomic level through atom probe tomography. The main shortcoming of these tools is their inability to parallel process data using multi-core computing units to…