Context-aware visual exploration of molecular databases

Facilitating the visual exploration of scientific data has received increasing attention in the past decade or so. Especially in life science related application areas the amount of available data has grown at a breath taking pace. In this paper we describe an approach that allows for visual inspection of large collections of molecular compounds. In contrast to classical visualizations of such spaces we incorporate a specific focus of analysis, for example the outcome of a biological experiment such as high throughout screening results. The presented method uses this experimental data to select molecular fragments of the underlying molecules that have interesting properties and uses the resulting space to generate a two dimensional map based on a singular value decomposition algorithm and a self organizing map. Experiments on real datasets show that the resulting visual landscape groups molecules of similar chemical properties in densely connected regions

MFC: An open-source high-order multi-component, multi-phase, and multi-scale compressible flow solver

MFC is an open-source tool for solving multi-component, multi-phase, and bubbly compressible flows. It is capable of efficiently solving a wide range of flows, including droplet atomization, shock–bubble interaction, and bubble dynamics. We present the 5- and 6-equation thermodynamically-consistent diffuse-interface models we use to handle such flows, which are coupled to high-order interface-capturing methods, HLL-type Riemann solvers, and TVD time-integration schemes that are capable of simulating unsteady flows with strong shocks. The numerical methods are implemented in a flexible, modular framework that is amenable to future development. The methods we employ are validated via comparisons to experimental results for shock–bubble, shock–droplet, and shock–water-cylinder interaction problems and verified to be free of spurious oscillations for material-interface advection and gas–liquid Riemann problems. For smooth solutions, such as the advection of an isentropic vortex, the methods are verified to be high-order accurate. Illustrative examples involving shock–bubble-vessel-wall and acoustic–bubble-net interactions are used to demonstrate the full capabilities of MFC

Dual-layer network representation exploiting information characterization

In this paper, a logical dual-layer representation approach is proposed to facilitate the analysis of directed and weighted complex networks. Unlike the single logical layer structure, which was widely used for the directed and weighted flow graph, the proposed approach replaces the single layer with a dual-layer structure, which introduces a provider layer and a requester layer. The new structure provides the characterization of the nodes by the information, which they provide to and they request from the network. Its features are explained and its implementation and visualization are also detailed. We also design two clustering methods with different strategies respectively, which provide the analysis from different points of view. The effectiveness of the proposed approach is demonstrated using a simplified example. By comparing the graph layout with the conventional directed graph, the new dual-layer representation reveals deeper insight into the complex networks and provides more opportunities for versatile clustering analysis.The National Institute for Health Research (NIHR) under its Programme Grants for Applied Research Programme (Grant Reference Number RP-PG-0310-1004)