检索结果-内蒙古大学图书馆

11th German Conference on Chemoinformatics (GCC 2015) Abstracts

JOURNAL OF CHEMINFORMATICS 2016年第SUPPL 1期8卷 1-27页

作者： [Anonymous] GDCh-CIC Division Associated Board Member Beilstein-Institut zur Förderung der Chemischen Wissenschaften Trakehner Str. 7-9 60487 Frankfurt Germany. ufechner@beilstein-institut.de. Division Medicinal Chemistry Amsterdam Institute for Molecules Medicines and Systems (AIMMS) VU University Amsterdam The Netherlands. Centre for Bioinformatics Uni Hamburg Bundesstr. 43 20146 Hamburg Germany. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. stefan.guessregen@***. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. GlaxoSmithKline Stevenage SG1 2NY UK. nicola.j.richmond@***. Discngine Paris 75011 France. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. marwin.segler@wwu.de. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. Bundeskriminalamt Wiesbaden Central Analytics II 65173 Wiesbaden Germany. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. shea@chem.ucsb.edu. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. Chemistry Department Ludwig-Maximilians-Universität München Butenandtstr. 7 81377 Munich Germany. Inorganic Chemistry and Center for Nanointegration University of Duisburg-Essen Essen Germany. CAM-D Technologies Essen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. achim.zielesny@w-hs.de. Leiden University Leiden Netherlands. j.fraaije@chem.leidenuniv.nl. Culgi BV Berlin Germany. Physikalische Chemie III TU Dortmund 44227 Dortmund Germany. stefan.kast@tu-dortmund.de. Centre for Molecular Informatics Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW United Kingdom. kcb27@cam.ac.uk. Centre for Molecular Informatics Department of Chemistry

来源：评论

学校读者我要写书评

暂无评论

Mesoscopic model for microscale hydrodynamics and interfacial phenomena: Slip, films, and contact-angle hysteresis

引用

Physical Review E 2013年第1期87卷 013302-013302页

作者： Carlos E. Colosqui Michail E. Kavousanakis Athanasios G. Papathanasiou Ioannis G. Kevrekidis Department of Chemical and Biological Engineering and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

We present a model based on the lattice Boltzmann equation that is suitable for the simulation of dynamic wetting. The model is capable of exhibiting fundamental interfacial phenomena such as weak adsorption of fluid on the solid substrate and the presence of a thin surface film within which a disjoining pressure acts. Dynamics in this surface film, tightly coupled with hydrodynamics in the fluid bulk, determine macroscopic properties of primary interest: the hydrodynamic slip; the equilibrium contact angle; and the static and dynamic hysteresis of the contact angles. The pseudo-potentials employed for fluid-solid interactions are composed of a repulsive core and an attractive tail that can be independently adjusted. This enables effective modification of the functional form of the disjoining pressure so that one can vary the static and dynamic hysteresis on surfaces that exhibit the same equilibrium contact angle. The modeled fluid-solid interface is diffuse, represented by a wall probability function that ultimately controls the momentum exchange between solid and fluid phases. This approach allows us to effectively vary the slip length for a given wettability (i.e., a given static contact angle) of the solid substrate.

关键词： HYDRODYNAMICS INTERFACES (Physical sciences) THIN films HYSTERESIS MATHEMATICAL models LATTICE Boltzmann methods DYNAMICAL systems WETTING

来源：评论

学校读者我要写书评

暂无评论

Non-Local Patch Regression: Robust Image Denoising in Patch Space

Non-Local Patch Regression: Robust Image Denoising in Patch ...

引用

IEEE International Conference on Acoustics, Speech, and Signal Processing

作者： Kunal N. Chaudhury Amit Singer Program in Applied and Computational Mathematics (PACM) Princeton University PACM and Department of Mathematics Princeton University

ISBN: (纸本)9781479903573

It was recently demonstrated in [13] that the denoising performance of Non-Local Means (NLM) can be improved at large noise levels by replacing the mean by the robust Euclidean median. Numerical experiments on synthetic and natural images showed that the latter consistently performed better than NLM beyond a certain noise level, and significantly so for images with sharp edges. The Euclidean mean and median can be put into a common regression (on the patch space) framework, in which the l~2 norm of the residuals is considered in the former, while the l~1 norm is considered in the latter. The natural question then is what happens if we consider l~p (0 < p < 1) regression? We investigate this possibility in this paper.

关键词： Image denoising Non-local means Non-local Euclidean medians Edges Inlier-outlier model Robustness Sparsity Non-convex optimization Iteratively reweighted least squares

来源：评论

学校读者我要写书评

暂无评论

Extracting spatial information from networks with low-order eigenvectors

引用

Physical Review E 2013年第3期87卷 032803-032803页

作者： Mihai Cucuringu Vincent D. Blondel Paul Van Dooren []Program in Applied and Computational Mathematics (PACM) Princeton University Fine Hall Washington Road Princeton New Jersey 08544-1000 USA

We consider the problem of inferring meaningful spatial information in networks from incomplete information on the connection intensity between the nodes of the network. We consider two spatially distributed networks: a population migration flow network within the US, and a network of mobile phone calls between cities in Belgium. For both networks we use the eigenvectors of the Laplacian matrix constructed from the link intensities to obtain informative visualizations and capture natural geographical subdivisions. We observe that some low-order eigenvectors localize very well and seem to reveal small geographically cohesive regions that match remarkably well with political and administrative boundaries. We discuss possible explanations for this observation by describing diffusion maps and localized eigenfunctions. In addition, we discuss a possible connection with the weighted graph cut problem, and provide numerical evidence supporting the idea that lower-order eigenvectors point out local cuts in the network. However, we do not provide a formal and rigorous justification for our observations.

关键词： COMPUTER networks EIGENVECTORS DATA extraction MOBILE communication systems LAPLACIAN matrices GRAPH theory

来源：评论

学校读者我要写书评

暂无评论

Effect of dimensionality on the percolation thresholds of various d-dimensional lattices

引用

Physical Review E 2013年第3期87卷 032149-032149页

作者： S. Torquato Y. Jiao []Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

We show analytically that the [0,1], [1,1], and [2,1] Padé approximants of the mean cluster number S(p) for site and bond percolation on general d-dimensional lattices are upper bounds on this quantity in any Euclidean dimension d, where p is the occupation probability. These results lead to certain lower bounds on the percolation threshold pc that become progressively tighter as d increases and asymptotically exact as d becomes large. These lower-bound estimates depend on the structure of the d-dimensional lattice and whether site or bond percolation is being considered. We obtain explicit bounds on pc for both site and bond percolation on five different lattices: d-dimensional generalizations of the simple-cubic, body-centered-cubic, and face-centered-cubic Bravais lattices as well as the d-dimensional generalizations of the diamond and kagomé (or pyrochlore) non-Bravais lattices. These analytical estimates are used to assess available simulation results across dimensions (up through d=13 in some cases). It is noteworthy that the tightest lower bound provides reasonable estimates of pc in relatively low dimensions and becomes increasingly accurate as d grows. We also derive high-dimensional asymptotic expansions for pc for the 10 percolation problems and compare them to the Bethe-lattice approximation. Finally, we remark on the radius of convergence of the series expansion of S in powers of p as the dimension grows.

关键词： Solvents

来源：评论

学校读者我要写书评

暂无评论

Effect of dimensionality on the percolation threshold of overlapping nonspherical hyperparticles

引用

Physical Review E 2013年第2期87卷 022111-022111页

We study the effect of dimensionality on the percolation threshold ηc of identical overlapping nonspherical convex hyperparticles in d-dimensional Euclidean space Rd. This is done by formulating a scaling relation for ηc that is based on a rigorous lower bound [Torquato, J. Chem. Phys. 136, 054106 (2012)] and a conjecture that hyperspheres provide the highest threshold, for any d, among all convex hyperparticle shapes (that are not a trivial affine transformation of a hypersphere). This scaling relation also exploits the recently discovered principle that low-dimensional continuum percolation behavior encodes high-dimensional information. We derive an explicit formula for the exclusion volume vex of a hyperparticle of arbitrary shape in terms of its d-dimensional volume v, surface area s, and radius of mean curvature R¯ (or, equivalently, mean width). These basic geometrical properties are computed for a wide variety of nonspherical hyperparticle shapes with random orientations across all dimensions, including, among other shapes, various polygons for d=2, Platonic solids, spherocylinders, parallepipeds, and zero-volume plates for d=3 and their appropriate generalizations for d≥4. Using this information, we compute the lower bound and scaling relation for ηc for this comprehensive set of continuum percolation models across dimensions. We demonstrate that the scaling relation provides accurate upper-bound estimates of the threshold ηc across dimensions and becomes increasingly accurate as the space dimension increases.

关键词： DIMENSIONAL analysis PERCOLATION (Statistical physics) EUCLIDEAN geometry SCALING laws (Statistical physics) POLYGONS SHAPES

来源：评论

学校读者我要写书评

暂无评论

Detailed characterization of rattlers in exactly isostatic, strictly jammed sphere packings

引用

Physical Review E 2013年第6期88卷 062208-062208页

作者： Steven Atkinson Frank H. Stillinger Salvatore Torquato Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

We generate jammed disordered packings of 100≤N≤2000 monodisperse hard spheres in three dimensions whose strictly jammed backbones are demonstrated to be exactly isostatic with unprecedented numerical accuracy. This is accomplished by using the Torquato-Jiao (TJ) packing algorithm as a means of studying the maximally random jammed (MRJ) state. The rattler fraction of these packings converges towards 0.015 in the infinite-system limit, which is markedly lower than previous estimates for the MRJ state using the Lubachevsky-Stillinger protocol. This is because the packings that the TJ algorithm creates are closer to the true MRJ state, as shown using bond-orientational and translational order metrics. The rattler pair correlation statistics exhibit strongly correlated behavior contrary to the conventional understanding that they be randomly (Poisson) distributed. Dynamically interacting “polyrattlers” may be found imprisoned in shared cages as well as interacting through “bottlenecks” in the backbone and these clusters are mainly responsible for the sharp increase in the rattler pair correlation function near contact. We discover the surprising existence of polyrattlers with cluster sizes of up to five rattlers (which is expected to increase with system size) and present a distribution of polyrattler occurrence as a function of cluster size and system size. We also enumerate all of the rattler interaction topologies we observe and present images of several examples, showing that MRJ packings of monodisperse spheres can contain large rattler cages while still obeying the strict jamming criterion. The backbone spheres that encage the rattlers are significantly hypostatic, implying that correspondingly hyperstatic regions must exist elsewhere in these isostatic packings. We also observe that rattlers in hard-sphere packings share an apparent connection with the low-temperature two-level system anomalies that appear in real amorphous insulators and semiconductors.

关键词： ISOSTATIC pressing SPHERE packings MONODISPERSE colloids DISTRIBUTION (Probability theory) PARTICLE size distribution INFINITY (mathematics)

来源：评论

学校读者我要写书评

暂无评论

Corrigendum to: A more accurate three-dimensional grain growth algorithm [Acta Mater. 59 (2011) 6837–6847]

引用

Acta Materialia 2014年 71卷 390-390页

作者： Emanuel A. Lazar Jeremy K. Mason Robert D. MacPherson David J. Srolovitz Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 USA School of Mathematics Institute for Advanced Study Princeton NJ 08540 USA IHPC 1 Fusionopolis Way 16-16 Connexis Singapore 138632 Singapore

来源：评论

学校读者我要写书评

暂无评论

A Simple Framework of Conservative Algorithms for the Coupled Nonlinear Schrödinger Equations with Multiply Components

引用

Communications in Theoretical Physics 2014年第6期61卷

作者： QIAN Xu SONG Song-He LI Wei-Bin Department of Mathematics and Systems Science National University of Defense Technology Program in Applied and Computational Mathematics Princeton University State Key Laboratory of High Performance Computing National University of Defense Technology

Considering the coupled nonlinear Schr?dinger system with multiply components, we provide a novel framework for constructing energy-preserving algorithms. In detail, based on the high order compact finite difference method, Fourier pseudospectral method and wavelet collocation method for spatial discretizations, a series of high accurate conservative algorithms are presented. The proposed algorithms can preserve the corresponding discrete charge and energy conservation laws exactly, which would guarantee their numerical stabilities during long time computations. Furthermore, several analogous multi-symplectic algorithms are constructed as comparison. Numerical experiments for the unstable plane waves will show the advantages of the proposed algorithms over long time and verify the theoretical analysis.

关键词： conservative algorithm coupled nonlinear Schrödinger equation multiply components unstable wave

来源：评论

学校读者我要写书评

暂无评论

Erratum to: An Incompressible 2D Didactic Model with Singularity and Explicit Solutions of the 2D Boussinesq Equations

引用

Journal of Mathematical Fluid Mechanics 2014年第3期16卷 481-481页

作者： Dongho Chae Peter Constantin Jiahong Wu Department of Mathematics College of Natural Science Chung-Ang University Seoul South Korea Program in Applied and Computational Mathematics Princeton University Princeton USA Department of Mathematics Oklahoma State University Stillwater USA Department of Mathematics Chung-Ang University Seoul Republic of Korea

来源：评论

学校读者我要写书评

暂无评论

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案：

请选择收藏分类：

通借通还

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：