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An analytical circuit model able to predict the input impedance of reconfigurable graphene plasmonic dipoles is presented. A suitable definition of plasmonic characteristic impedance, employing natural currents, is used to for consistent…

Magnetization dynamics in magnetic materials is modeled by the Landau-Lifshitz-Gilbert (LLG) equation. In the LLG equation, the length of magnetization is conserved and the system energy is dissipative. Implicit and semi-implicit schemes…

With the ability to selectively control ionic flux, biological protein ion channels perform a fundamental role in many physiological processes. For practical applications that require the functionality of a biological ion channel, graphene…

Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…

Accurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on molecular…

This paper proposes a projection-based implicit modeling method (PIMM) for functionally graded lattice optimization, which does not require any homogenization techniques. In this method, a parametric projection function is proposed to link…

The mechanical and electronic properties of a graphene membrane placed on top of a superlattice of nanopillars are investigated. We use molecular dynamics (MD) simulations to access the deformation fields and the tight-binding approaches to…

In this paper, we propose a probabilistic physics-guided framework, termed Physics-guided Deep Markov Model (PgDMM). The framework targets the inference of the characteristics and latent structure of nonlinear dynamical systems from…

Particle Markov Chain Monte Carlo methods are used to carry out inference in non-linear and non-Gaussian state space models, where the posterior density of the states is approximated using particles. Current approaches usually perform…

The numerical performance of the material point method (MPM) is strongly governed by the particle-grid kernel, which controls the trade-off among smoothness, locality, numerical diffusion, contact accuracy, and computational cost. Although…

We report results of a multiscale simulation study of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles. Density functional theory is used to understand the energetics of Pt-graphene interfaces and provide…

Ligand coated nanoparticles are complex objects consisting of a metallic or semiconductor core with organic ligands grafted on their surface. These organic ligands provide stability to a nanoparticle suspension. In solutions, the effective…

The strain induced pseudo-magnetic field in supported graphene deposited on top of a nanostructured substrate is investigated by using atomistic simulations. Step, elongated trench, one dimensional barrier, spherical bubbles, Gaussian bump…

Many real-world interactions are group-based rather than pairwise such as papers with multiple co-authors and users jointly engaging with items. Hypergraph neural networks have shown great promise at modeling higher-order relations, but…

In Graph Neural Networks (GNNs), the graph structure is incorporated into the learning of node representations. This complex structure makes explaining GNNs' predictions become much more challenging. In this paper, we propose PGM-Explainer,…

AlphaFold can be used for both single-chain and multi-chain protein structure prediction, while the latter becomes extremely challenging as the number of chains increases. In this work, by taking each chain as a node and assembly actions as…

Interacting particle systems play a key role in science and engineering. Access to the governing particle interaction law is fundamental for a complete understanding of such systems. However, the inherent system complexity keeps the…

Magnetic Particle Imaging (MPI) is a promising tracer-based, functional medical imaging technique which measures the non-linear magnetization response of magnetic nanoparticles to a dynamic magnetic field. For image reconstruction, system…

We present a Graph Neural Network (GNN) that accurately simulates a multidisperse suspension of interacting spherical particles. Our machine learning framework is built upon the recent work of Sanchez-Gonzalez et al. ICML, PMLR, 119,…

Graphene-derived nanomaterials are emerging as ideal candidates for postsilicon electronics. Elucidating the electronic interaction between an insulating substrate and few-layer graphene (FLG) films is crucial for device applications. Here,…