相关论文: Topological Graph-based Analysis of Solid-State Io…
Dynamics on and of networks refer to changes in topology and node-associated signals, respectively and are pervasive in many socio-technological systems, including social, biological, and infrastructure networks. Due to practical…
Many tools from the field of graph signal processing exploit knowledge of the underlying graph's structure (e.g., as encoded in the Laplacian matrix) to process signals on the graph. Therefore, in the case when no graph is available, graph…
Many applications, ranging from natural to social sciences, rely on graphlet analysis for the intuitive and meaningful characterization of networks employing micro-level structures as building blocks. However, it has not been thoroughly…
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from more than 30,000 Li-containing experimental structures…
Network-topology inference from (vertex) signal observations is a prominent problem across data-science and engineering disciplines. Most existing schemes assume that observations from all nodes are available, but in many practical…
In order to illustrate the adaptation of traditional continuum numerical techniques to the study of complex network systems, we use the equation-free framework to analyze a dynamically evolving multigraph. This approach is based on coupling…
Correlated electron molecular orbital (CEMO) materials host emergent electronic states built from molecular orbitals localized over clusters of transition metal ions, yet have historically been discovered sporadically and generally been…
In this paper, we present a new method for the solution of those linear transport processes that may be described by a Master Equation, such as electron, neutron and photon transport, and more exotic variants thereof. We base our algorithm…
A visualized graph is a powerful tool for data analysis and synthesis tasks. In this case, the task of visualization constitutes not only in displaying vertices and edges according to the graph representation, but also in ensuring that the…
The graph structure is a commonly used data storage mode, and it turns out that the low-dimensional embedded representation of nodes in the graph is extremely useful in various typical tasks, such as node classification, link prediction ,…
We consider complete graphs with edge weights and/or node weights taking values in some set. In the first part of this paper, we show that a large number of graphs are completely determined, up to isomorphism, by the distribution of their…
Modeling of ion transport via plasma membrane needs identification and quantitative understanding of the involved processes. Brief characterization of main ion transport systems of a yeast cell (Pma1, Ena1, TOK1, Nha1, Trk1, Trk2,…
A method for reconstructing the energy landscape of simple polypeptidic chains is described. We show that we can construct an equivalent representation of the energy landscape by a suitable directed graph. Its topological and dynamical…
Active colloids and liquid crystals are capable of locally converting the macroscopically-supplied energy into directional motion and promise a host of new applications, ranging from drug delivery to cargo transport at the mesoscale. Here…
This work establishes rigorous, novel and widely applicable stability guarantees and transferability bounds for graph convolutional networks -- without reference to any underlying limit object or statistical distribution. Crucially,…
Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the…
We consider representation learning on periodic graphs encoding crystal materials. Different from regular graphs, periodic graphs consist of a minimum unit cell repeating itself on a regular lattice in 3D space. How to effectively encode…
Graph representations of solid state materials that encode only interatomic distance lack geometrical resolution, resulting in degenerate representations that may map distinct structures to equivalent graphs. Here we propose a hypergraph…
Power grids are undergoing major changes from a few large producers to smart grids build upon renewable energies. Mathematical models for power grid dynamics have to be adapted to capture, when dynamic nodes can achieve synchronization to a…
Multicellular self-assembly into functional structures is a dynamic process that is critical in the development and diseases, including embryo development, organ formation, tumor invasion, and others. Being able to infer collective cell…