相关论文: "Divide and Conquer" Semiclassical Molecular Dynam…
A numerical framework based on network partition and operator splitting is developed to solve nonlinear differential equations of large-scale dynamic processes encountered in physics, chemistry and biology. Under the assumption that those…
Spatial reaction-diffusion models have been employed to describe many emergent phenomena in biological systems. The modelling technique most commonly adopted in the literature implements systems of partial differential equations (PDEs),…
In this paper, a new scheme of arbitrary high order accuracy in both space and time is proposed to solve hyperbolic conservative laws. Based on the idea of flux vector splitting(FVS) scheme, we split all the space and time derivatives in…
Subdivision surfaces are proven to be a powerful tool in geometric modeling and computer graphics, due to the great flexibility they offer in capturing irregular topologies. This paper discusses the robust and efficient implementation of an…
We propose a novel deep layer cascade (LC) method to improve the accuracy and speed of semantic segmentation. Unlike the conventional model cascade (MC) that is composed of multiple independent models, LC treats a single deep model as a…
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…
We employ chordal decomposition to reformulate a large and sparse semidefinite program (SDP), either in primal or dual standard form, into an equivalent SDP with smaller positive semidefinite (PSD) constraints. In contrast to previous…
This paper discusses the spectral collocation method for numerically solving nonlocal problems: one dimensional space fractional advection-diffusion equation; and two dimensional linear/nonlinear space fractional advection-diffusion…
An algorithm for separating the high- and low-frequency molecular dynamics modes in Hybrid Monte Carlo simulations of gauge theories with dynamical fermions is presented. The separation is based on splitting the pseudo-fermion action into…
Dissipation and irreversibility are central to most physical processes, yet they lead to non-unitary dynamics that are challenging to realise on quantum processors. High-order operator splitting is an attractive approach for simulating…
This study introduces a novel unsupervised medical image feature extraction method that employs spatial stratification techniques. An objective function based on weight is proposed to achieve the purpose of fast image recognition. The…
Surface crack segmentation poses a challenging computer vision task as background, shape, colour and size of cracks vary. In this work we propose optimized deep encoder-decoder methods consisting of a combination of techniques which yield…
We address the problem of simulation and parameter inference for chemical reaction networks described by the chemical Langevin equation, a stochastic differential equation (SDE) representation of the dynamics of the chemical species. This…
Deep learning methods, which exploit auto-differentiation to compute derivatives without dispersion or dissipation errors, have recently emerged as a compelling alternative to classical mesh-based numerical schemes for solving hyperbolic…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
We show how the Hamiltonian Monte Carlo algorithm can sometimes be speeded up by "splitting" the Hamiltonian in a way that allows much of the movement around the state space to be done at low computational cost. One context where this is…
Weakly supervised semantic segmentation (WSSS) with image-level labels aims to achieve segmentation tasks without dense annotations. However, attributed to the frequent coupling of co-occurring objects and the limited supervision from…
Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…
In this paper, we propose a tensor type of discretization and optimization process for solving high dimensional partial differential equations. First, we design the tensor type of trial function for the high dimensional partial differential…
In this work, we propose multicontinuum splitting schemes for the wave equation with a high-contrast coefficient, extending our previous research on multiscale flow problems. The proposed approach consists of two main parts: decomposing the…