相关论文: Topological Graph-based Analysis of Solid-State Io…

We analyze the dynamics of crystal surfaces in the presence of electromigration. From a phase field model with a migration force which depends on the local geometry, we derive a step model with additional contributions in the kinetic…

We develop a polycrystal graph neural network (PGNN) model for predicting the effective properties of polycrystalline materials, using the Li7La3Zr2O12 ceramic as an example. A large-scale dataset with >5000 different three-dimensional…

Geometric, topological and graph theory modeling and analysis of biomolecules are of essential importance in the conceptualization of molecular structure, function, dynamics, and transport. On the one hand, geometric modeling provides…

We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…

Crystal structure optimization is fundamental to materials modeling but remains computationally expensive when performed with density-functional theory (DFT). Machine-learning (ML) approaches offer substantial acceleration, yet existing…

Leveraging generative Artificial Intelligence (AI), we have transformed a dataset comprising 1,000 scientific papers into an ontological knowledge graph. Through an in-depth structural analysis, we have calculated node degrees, identified…

Graph drawings are useful tools for exploring the structure and dynamics of data that can be represented by pair-wise relationships among a set of objects. Typical real-world social, biological or technological networks exhibit high…

Computation of correlated ionic transport properties from molecular dynamics in the Green-Kubo formalism is expensive as one cannot rely on the affordable mean square displacement approach. We use spectral decomposition of the short-time…

Topological phases of noninteracting particles are distinguished by global properties of their band structure and eigenfunctions in momentum space. On the other hand, group theory as conventionally applied to solid-state physics focuses…

Optimal curve methods provide a fundamental framework for tubular centerline tracking. Point-wise approaches, such as minimal paths, are theoretically elegant but often suffer from shortcut and short-branch combination problems in complex…

Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…

Graphs are widely used in various fields of computer science. They have also found application in unrelated areas, leading to a diverse range of problems. These problems can be modeled as relationships between entities in various contexts,…

Graph learning is crucial in the fields of bioinformatics, social networks, and chemicals. Although high-order graphlets, such as cycles, are critical to achieving an informative graph representation for node classification, edge…

An emerging way of tackling the dimensionality issues arising in the modeling of a multivariate process is to assume that the inherent data structure can be captured by a graph. Nevertheless, though state-of-the-art graph-based methods have…

To perform any meaningful optimization task, power distribution operators need to know the topology and line impedances of their electric networks. Nevertheless, distribution grids currently lack a comprehensive metering infrastructure.…

Transport of ions and small molecules across the cell membrane against electrochemical gradients is catalyzed by integral membrane proteins that use a source of free energy to drive the energetically uphill flux of the transported…

Crystal structure prediction (CSP) has proven to be a highly effective route for discovering new materials. Substantial advancements have been made in CSP of inorganic and molecular crystals, while hybrid materials, including metal-organic…

We study the neutral periodic points of the Markov-Dyck shifts of finite strongly connected directed graphs. Under certain hypothesis on the structure of the graphs we show, that the topological conjugacy of their Markov-Dyck shifts implies…

This paper proposes graph analysis methods to fully automate the fault location identification task in power distribution systems. The proposed methods take basic unordered data from power distribution systems as input, including branch…

Rapid separation of linear crystals of trapped ions into different subsets is critical for realizing trapped ion quantum computing architectures where ions are rearranged in trap arrays to achieve all-to-all connectivity between qubits. We…