Electron-density-dependent fused-sphere surfaces derived from pseudopotential calculations

Fused-sphere surfaces can be used to mimic a molecular boundary associated with a constant value of the electron density. The simplest of such fused-sphere models are constructed by using the atomic radii for the spherical isodensity surfaces of individual atoms. In this work, we discuss the extension of this model to molecules containing atoms beyond the second row. In these many- electron systems, the computation of electron densities is usually simplified by adopting a pseudopotential (or effective-core potential) approach. Here, we discuss the performance of large- and small-core pseudo-potential calculations as a tool to derive atomic radii. Our results provide an optimum set of variable radii that can be used to build fused-sphere surfaces. This continuum of surfaces provides a simple approximation to the low-electron-density regions around molecules with heavy atoms.     

Estimates of logarithmic Sobolev constat for finite-volume continuous spin systems

LetM be a compact, connected Riemannian manifold (with or without boundary); we study the logarithmic Sobolev constant for stochastic Ising models on . Let {} be a sequence of cubes inZ ^d ; we show that the logarithmic Sobolev constant for the finite systems onM ^A shrinks at most exponentially fast in ||^(d-1)/d (d2), which is sharp in order for the classical Ising models withM=[–1, 1]. Moreover, a geometrical lemma proved by L. E. Thomas is also improved.     

On pasting -weights

Theorem 3 gives a condition when two -weights can be ``pasted' together to yield another -weight. It is subsequently used in Example 6 to give an example that shows that a necessary condition by Gohberg, Krupnik, and Spitkovsky is not sufficient.

     

Low-level radiometric detection in LC using solvent segmentation and an effluent storage loop

Summary In this study a new approach is presented for on-line radiometric detection in reversed phase LC of medium to low polarity compounds labelled with¹⁴C. The test compounds,¹⁴C-carbaryl and¹⁴C-parathion, are extracted post-column into a non-water miscible liquid scintillation cocktail. The segmented two-phase system formed is introduced into the beta-detector without phase separation and collected in a capillary storage tube. After completion of the LC separation and detection process, the direction of the flow in the storage system is reversed and the segmented contents of the loop led at lower flow-rates through the beta-detector again. An enhanced signal, corresponding to the increase in counting time is obtained without measurable peak broadening. The lowest possible detection limit of the system is 9 counts per peak corresponding to subnanogram quantities of tested pesticides. Calibration curves are linear over at least 2 orders of magnitude and have the expected theoretical slopes. The reproducibility of the system is better than 4 % rel. S.D. An application to a recovery study of parathion shows the practical potential of this technique. Presented at the 15th International Symposium on Chromatography, Nürnberg, October 1984     

Method and algorithm of obtaining the molecular intrinsic characteristic contours (MICCs) of organic molecules

The molecular intrinsic characteristic contour (MICC) is defined as the set of all the classical turning points of electron movement in a molecule. Studies on the MICCs of some medium organic molecules, such as dimethylether, acetone, and some homologues of alkanes, alkenes, and alkynes, as well as the electron density distributions on the MICCs, are shown for the first time. Results show that the MICC is an intrinsic approach to shape and size of a molecule. Unlike the van der Waals hard-sphere model, the MICC is a smooth contour, and it has a clear physical meaning. Detailed investigations on the cross-sections of MICCs have provided a kind of important information about atomic size changing in the process of forming molecules. Studies on electron density distribution on the MICC not only provide a new insight into molecular shape, but also show that the electron density distribution on the boundary surface relates closely with molecular properties and reactivities. For the homologues of alkanes, Rout(H), Dmin, and Dmax (the minimum and maximum of electron density on the MICC), all have very good linear relationships with minus of the molecular ionization potential. This work may serve as a basis for exploring a new reactivity indicator of chemical reactions and for studying molecular shape properties of large organic and biological molecules.     

Theory on the molecular characteristic contour (II)--Molecular intrinsic characteristic contours of several typical organic molecules

The molecular intrinsic characteristic contour (MICC) is defined based on the classical turning point of electron movement in a molecule. Three typical organic molecules, I.e. Methane, methanol and formic acid, were employed as examples for detailed introduction of our method. Investigations on the cross-sections of MICC provide important information about atomic size changing in the process of forming molecules. The electron density distributions on the MICCs of these molecules were calculated and shown for the first time. Results showed that the electron density distribution on the MICC correlates closely with molecular chemical properties, and it provides a new insight into molecular boundary.     

基于COLLATE融合多图谱的心脏电影MRI右心室分割

右心室分割对肺动脉高压等疾病的心功能分析具有重要的临床意义.然而，右心室心肌薄、易变且不规则，其传统的医学图像分割方法仍然未能取得突破性进展.本文提出基于COLLATE（Consensus Level，Labeler Accuracy and Truth Estimation）的多图谱分割方法，首先以归一化互信息为相似测度对目标图像和图谱集进行B样条配准以获取粗分割结果；然后利用COLLATE对粗分割结果进行融合；最后采用基于形状约束的区域生长算法修正出现错误的数据.10例临床心脏磁共振短轴电影图像被用于算法验证.本文还将使用基于COLLATE的多图谱分割方法得到的结果与深度学习算法及手动分割进行了比较.结果显示与深度学习算法比较，使用本文算法得到的射血分数（Ejection Fraction，EF）与手动分割更加一致和相关，表明该算法的分割结果有望辅助临床心脏功能诊断.     

A high accuracy flow segmentation method in crowded scenes based on streakline

Flow segmentation based on similar motion patterns in crowded scenes remains an open problem in computer vision due to inherent complexity and vast diversity found in such scenes. To solve this problem, the streakline framework based on Lagrangian fluid dynamics had been proposed recently. However, this framework computed optical flow field using conventional optical flow method (Lucas Kanade method) which has poor anti-interference performance, and serious deviation would be brought to the computation of optical flow field. Moreover, our experimental results show that using the formulation of streak flow similarity in this framework can result in incorrect flow segmentation. Therefore, we combine this framework with a high accurate variational model, and modify the corresponding formulation of streak flow similarity after analyzing the streakline framework in detail. Finally, an improved method is proposed to solve flow segmentation in crowded scenes. Experiments are done to compare these two methods and results verify the validity and accuracy of our method.     

MD-UNET: Multi-input dilated U-shape neural network for segmentation of bladder cancer

Accurate segmentation of the tumour area is crucial for the treatment and prognosis of patients with bladder cancer. However, the complex information from the MRI image poses an important challenge for us to accurately segment the lesion, for example, the high distinction among people, size of bladder variation and noise interference. Based on the above issues, we propose an MD-Unet network structure, which uses multi-scale images as the input of the network, and combines max-pooling with dilated convolution to increase the receptive field of the convolutional network. The results show that the proposed network can obtain higher precision than the existing models for the bladder cancer dataset. The MD-Unet can achieve state-of-art performance compared with other methods.