相关论文: Topological Graph-based Analysis of Solid-State Io…
Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…
The work develops the structure-dynamic approach in nanoionics for detailed description of non-stationary ion-transport processes in irregular potential relief (direct problem) and interpretation of ionic properties and characteristics of…
Urban mobility forecast and analysis can be addressed through grid-based and graph-based models. However, graph-based representations have the advantage of more realistically depicting the mobility networks and being more robust since they…
A gap in understanding the link between continuum theories of ion transport in ionic liquids and the underlying microscopic dynamics has hindered the development of frameworks for transport phenomena in these concentrated electrolytes.…
Graph Theory and Topological Data Analytics, while powerful, have many drawbacks related to their sensitivity and consistency with TDA & Graph Network Analytics. In this paper, we aim to propose a novel approach for encoding vectorized…
We present a graph theory-based method to characterise flow defects and structural shifts in condensed matter. We explore the connection between dynamical properties, particularly the recently introduced concept of ''softness'', and…
Graph representations offer powerful and intuitive ways to describe data in a multitude of application domains. Here, we consider stochastic processes generating graphs and propose a methodology for detecting changes in stationarity of such…
The fast protection of meshed HVDC grids requires the modeling of the transient phenomena affecting the grid after a fault. In the case of hybrid lines comprising both overhead and underground parts, the numerous generated traveling waves…
We study the computability and complexity of the exploration problem in a class of highly dynamic graphs: periodically varying (PV) graphs, where the edges exist only at some (unknown) times defined by the periodic movements of carriers.…
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…
The transport on top of a periodic two-dimensional hexagonal magnetic pattern of (i) a single macroscopic steel sphere, (ii) a doublet of wax/magnetite composite spheres, and (iii) an immiscible mixture of ferrofluid droplets with a…
Dynamic graphs refer to graphs whose structure dynamically changes over time. Despite the benefits of learning vertex representations (i.e., embeddings) for dynamic graphs, existing works merely view a dynamic graph as a sequence of changes…
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase…
Efficient transport of cold atoms or ions is a subject of increasing concern in many experimental applications reaching from quantum information processing to frequency metrology. For the scalable quantum computer architectures based on the…
Distribution grid is the medium and low voltage part of a large power system. Structurally, the majority of distribution networks operate radially, such that energized lines form a collection of trees, i.e. forest, with a substation being…
We study charge transport in an ionic solution in a confined nanoscale geometry in the presence of an externally applied electric field and immobile background charges. For a range of parameters, the ion current shows non-monotonic behavior…
Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…
Determining whether two graphs are isomorphic is a fundamental problem with practical applications in areas such as molecular chemistry or social network analysis, yet it remains a challenging task, with exact solutions often being…
We combine quantum-chemical calculations and molecular dynamics simulations to consider aqueous ion flow across non-axisymmetric nanopores in monolayer graphene and MoS$_2$. When the pore-containing membrane is subject to uniaxial tensile…
Time-varying graph signals are alternative representation of multivariate (or multichannel) signals in which a single time-series is associated with each of the nodes or vertex of a graph. Aided by the graph-theoretic tools, time-varying…