相关论文: Implementing Dimer Metadynamics using GROMACS

Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…

We propose the first metric learning system for the recognition of great ape behavioural actions. Our proposed triple stream embedding architecture works on camera trap videos taken directly in the wild and demonstrates that the utilisation…

We tackle the challenging issue of aggressive fine-tuning encountered during the process of transfer learning of pre-trained language models (PLMs) with limited labeled downstream data. This problem primarily results in a decline in…

This work focuses on modeling dynamic urban environments for autonomous driving simulation. Contemporary data-driven methods using neural radiance fields have achieved photorealistic driving scene modeling, but they suffer from low…

Instrumenting and collecting annotated visual grasping datasets to train modern machine learning algorithms can be extremely time-consuming and expensive. An appealing alternative is to use off-the-shelf simulators to render synthetic data…

In this paper we propose a dual-time stepping scheme for the Smoothed Particle Hydrodynamics (SPH) method. Dual-time stepping has been used in the context of other numerical methods for the simulation of incompressible fluid flows. Here we…

In this paper we combine two powerful computational techniques, well-tempered metadynamics and time lagged independent component analysis. The aim is to develop a new tool for studying rare events and exploring complex free energy…

At fine lattice spacings, Markov chain Monte Carlo simulations of QCD and other gauge theories with or without fermions are plagued by slow modes that give rise to large autocorrelation times. This can lead to simulation runs that are…

Coarse-grained (CG) molecular simulations have become a standard tool to study molecular processes on time- and length-scales inaccessible to all-atom simulations. Parameterizing CG force fields to match all-atom simulations has mainly…

Experiment directed simulation is a technique to minimally bias molecular dynamics simulations to match experimentally observed results. The method improves accuracy but does not address the sampling problem of molecular dynamics…

Accurately and efficiently simulating complex fluid dynamics is a challenging task that has traditionally relied on computationally intensive methods. Neural network-based approaches, such as convolutional and graph neural networks, have…

Analysing two-dimensional shallow water equations with idealised bottom topographies have many applications in the atmospheric and oceanic sciences; however, restrictive flow pattern assumptions have been made to achieve explicit solutions.…

Dynamic mode decomposition (DMD) provides a principled approach to extract physically interpretable spatial modes from time-resolved flow field data, along with a linear model for how the amplitudes of these modes evolve in time. Recently,…

This paper presents novel refinement sensors for the application to adaptive mesh and algorithm refinement (AMAR) with kinetic models, such as discrete velocity and lattice Boltzmann methods. While refinement criteria for AMAR based on…

A hierarchical parallelization has been implemented in a new unified code PIMD-SMASH for ab initio simulation where the replicas and the Born-Oppenheimer forces are parallelized. It is demonstrated that ab initio path integral molecular…

Relying on deep supervised or self-supervised learning, previous methods for depth completion from paired single image and sparse depth data have achieved impressive performance in recent years. However, facing a new environment where the…

We utilize the lattice cluster theory (LCT) of polymer fluids to show that the configurational entropy, enthalpy, and internal energy are all closely interrelated, as suggested by recent measurements by Caruthers and Medvedev, so that the…

Simple modifications for higher-order Godunov-type difference schemes are presented which allow for accurate advection of multi-fluid flows in hydrodynamic simulations. The constraint that the sum of all mass fractions has to be equal to…

Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…

We present a dual-resolution molecular dynamics (MD) simulation of liquid water employing a recently introduced Adaptive Resolution Scheme (AdResS). The spatially adaptive molecular resolution procedure allows for changing from a…