相关论文: From graph theory and geometric probabilities to a…

This work proposes a Graph Neural Network (GNN) modeling approach to predict the resulting surface from a particle based fabrication process. The latter consists of spray-based printing of cementitious plaster on a wall and is facilitated…

Molecular simulations of interfacial polar media routinely employ periodic boundary conditions parallel to the interface. We show that this lateral periodicity introduces a spatially uniform in-plane mode ($q_{\parallel}=0$) that is…

Having discovered a dimension mistake in two key formulas of the Classical Nucleation Theory (CNT) but wishing to remain in the style of this theory, we propose to approach nucleation on the basis of the Zeldovich unsteady rate formula,…

While analyzing mobile systems we often approximate the actual coverage surface and assume an ideal cell shape. In a multi-cellular network, because of its tessellating nature, a hexagon is more preferred than a circular geometry. Despite…

Hybrid-Vlasov simulations resolve ion-kinetic effects in the solar wind-magnetosphere interaction, but even 5D (2D + 3V) configurations are computationally expensive. We show that graph-based machine learning emulators can learn the…

Probabilistic denoising diffusion models (DDMs) have set a new standard for 2D image generation. Extending DDMs for 3D content creation is an active field of research. Here, we propose TetraDiffusion, a diffusion model that operates on a…

We discuss the problem of the optimal design of a micro-tubular fuel cell applying an inverse homogenization technique. Fuel cells are extremely clean and efficient electrochemical power generation devices, made up of a…

We derive analytic formulae for the energy average (including the energy average of the fluctuation contribution) and variance of the intraband decay intensity of a superdeformed band. Our results may be expressed in terms of three…

Electrical waves in the heart form rotating spiral or scroll waves during life-threatening arrhythmias such as atrial or ventricular fibrillation. The wave dynamics are typically modeled using coupled partial differential equations, which…

We investigate thermonuclear explosions within the delayed detonation framework. While spherical delayed detonation models generally reproduce key observational features, a fundamental inconsistency emerges in three dimensions: 3D…

The FR3 band has emerged as the major focus of 6G wireless research. FR3 cellular operation presents the challenge of extreme bandwidth combined with physically large antenna arrays. In this regime, conventional phase-shift beamforming…

The pseudo-4D Doyle-Fuller-Newman (DFN) model enables predictive simulation of lithium-ion batteries with three-dimensional electrode architectures and particle-scale diffusion, extending the standard pseudo-2D (P2D) formulation to fully…

Molecular representation learning has attracted much attention recently. A molecule can be viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be represented by a 3D conformation with 3-dimensional coordinates of…

We develop a formalism for the calculation of the macroscopic dielectric response of composite systems made of particles of one material embedded periodically within a matrix of another material, each of which is characterized by a well…

The great power offered by photoionization models of Active Galactic Nuclei (AGN) emission-line regions has long been mitigated by the fact that very little is known about the spectral energy distribution (SED) between the Lyman limit,…

Bacteria can form a great variety of spatially heterogeneous cell density patterns, ranging from simple concentric rings to dynamical spiral waves appearing in growing colonies. These pattern formation phenomena are important as they…

Magnetic reconnection plays a critical role in many astrophysical processes where high energy emission is observed, e.g. particle acceleration, relativistic accretion powered outflows, pulsar winds and probably in dissipation of Poynting…

It is generally assumed that all cells in models of the electrical behavior of cardiac tissue have the same properties. However, there are differences in cardiac cells that are not well characterized but cause spatial heterogeneity of the…

We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall…

Retrosynthesis prediction is a fundamental problem in organic synthesis, where the task is to identify precursor molecules that can be used to synthesize a target molecule. A key consideration in building neural models for this task is…