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

Methods allowing the synthesis of realistic cell shapes could help generate training data sets to improve cell tracking and segmentation in biomedical images. Deep generative models for cell shape synthesis require a light-weight and…

The propagation of detonation waves in reactive media bounded by an inert, compressible layer is examined via computational simulations in two different geometries, axisymmetric cylinders and two dimensional, planar slabs. For simplicity,…

This study investigates the propagation of detonations along a layered configuration where a reactive gas is weakly confined by a hotter inert layer. CFD simulations are performed using a single-step, non-Arrhenius reaction model designed…

Patterns of different symmetries may arise after solution to reaction-diffusion equations. Hexagonal arrays, layers and their perturbations are observed in different models after numerical solution to the corresponding initial-boundary…

It is a popular hypothesis in neuroscience that ganglion cells in the retina are activated by selectively detecting visual features in an observed scene. While ganglion cell firings can be predicted via data-trained deep neural nets, the…

Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not…

The dynamics of the particle-size distribution (PSD) of the polydispersed fuel is important for evaluation of the combustion process. In this paper we unfold the mystery of the dynamics represented by the PSD and gain new insight for the…

We propose a correspondence between certain multiband linear cellular automata - models of computation widely used in the description of physical phenomena - and endomorphisms of certain algebraic unipotent groups over finite fields. The…

Two-dimensional (2D) mechanical models of confluent tissues have related the mechanical state of a monolayer of cells to the average perimeter length of the cell cross sections, predicting floppiness or rigidity of the material. For the…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

The objective of this study is to determine the critical conditions for a detonation wave formation following a Mach reflection of two incident shocks. This problem is central to the propagation mechanism of cellular detonations, where such…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Data-driven cell tracking and segmentation methods in biomedical imaging require diverse and information-rich training data. In cases where the number of training samples is limited, synthetic computer-generated data sets can be used to…

A subcell technique for calculation of optical properties of graphene with the finite-difference time-domain (FDTD) method is presented. The technique takes into account the surface conductivity of graphene which allows the correct…

One of the most important and difficult parts of constructing a multidimensional numerical simulation of flame acceleration and deflagration-to-detonation transition (DDT) in a reacting flow is finding a reliable and affordable model of the…

Generative models of graphs based on discrete Denoising Diffusion Probabilistic Models (DDPMs) offer a principled approach to molecular generation by systematically removing structural noise through iterative atom and bond adjustments.…

The space-time adaptive ADER-DG finite element method with LST-DG predictor and a posteriori sub-cell ADER-WENO finite-volume limiting was used for simulation of multidimensional reacting flows with detonation waves. The presented numerical…

In this fluid dynamic video we present simulations of converging two-dimensional detonation in a radially expanding supersonic flow of ideal reactive gas. The detonation is found to be unstable and leads to formation of characteristic…

Since the advent of graphene, two-dimensional (2D) materials become very attractive and there is growing interest to explore new 2D beyond graphene. Here, through density functional theory (DFT) calculations, we predict 2D wide-band-gap…

We present a three-dimensional graph convolutional network (3DGCN), which predicts molecular properties and biochemical activities, based on 3D molecular graph. In the 3DGCN, graph convolution is unified with learning operations on the…