相关论文: Implementing Dimer Metadynamics using GROMACS

Face anti-spoofing approach based on domain generalization(DG) has drawn growing attention due to its robustness forunseen scenarios. Existing DG methods assume that the do-main label is known.However, in real-world applications,…

The 3D Gaussian Splatting (3DGS) gained its popularity recently by combining the advantages of both primitive-based and volumetric 3D representations, resulting in improved quality and efficiency for 3D scene rendering. However, 3DGS is not…

We systematically validate the static local mesh refinement capabilities of a recently proposed IMEX-DG scheme implemented in the framework of the deal.II library. Non-conforming meshes are employed in atmospheric flow simulations to…

Inverse analysis has been utilized to understand unknown underground geological properties by matching the observational data with simulators. To overcome the underconstrained nature of inverse problems and achieve good performance, an…

We implement general relativistic hydrodynamics in the moving-mesh code AREPO. We also couple a solver for the Einstein field equations employing the conformal flatness approximation. The implementation is validated by evolving isolated…

Several competing artificial compressibility methods for the incompressible flow equations are examined using the high-order flux reconstruction method. The established artificial compressibility method (ACM) of \citet{Chorin1967} is…

Coarse-grained, mesoscale simulations are invaluable for studying soft condensed matter because of their ability to model systems in which a background solvent plays a significant role but is not the primary interest. Such methods generally…

Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated long timescales ($ > 1 \, \mu s$). We…

Parallel tempering is a meta-algorithm for Markov Chain Monte Carlo that uses multiple chains to sample from tempered versions of the target distribution, enhancing mixing in multi-modal distributions that are challenging for traditional…

We present the massively parallel performance of a $h$-adaptive solver for atmosphere dynamics that allows for non-conforming mesh refinement. The numerical method is based on a Discontinuous Galerkin (DG) spatial discretization, highly…

While 3D Gaussian Splatting (3DGS) excels in static scene modeling, its extension to dynamic scenes introduces significant challenges. Existing dynamic 3DGS methods suffer from either over-smoothing due to low-rank decomposition or feature…

A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…

Modern power systems with high penetration of inverter-based resources exhibit complex dynamic behaviors that challenge the scalability and generalizability of traditional stability assessment methods. This paper presents a dynamic…

The downstream accuracy of self-supervised methods is tightly linked to the proxy task solved during training and the quality of the gradients extracted from it. Richer and more meaningful gradients updates are key to allow self-supervised…

Automatic machine learning is an important problem in the forefront of machine learning. The strongest AutoML systems are based on neural networks, evolutionary algorithms, and Bayesian optimization. Recently AlphaD3M reached…

Sampling the phase space of molecular systems -- and, more generally, of complex systems effectively modeled by stochastic differential equations -- is a crucial modeling step in many fields, from protein folding to materials discovery.…

We apply the Adaptive Multilevel Splitting method to the Ceq -> Cax transition of alanine dipeptide in vacuum. Some properties of the algorithm are numerically illustrated, such as the unbiasedness of the probability estimator and the…

This work introduces a novel adaptive mesh refinement (AMR) method that utilizes dominant balance analysis (DBA) for efficient and accurate grid adaptation in computational fluid dynamics (CFD) simulations. The proposed method leverages a…

Deployed machine learning models should be updated to take advantage of a larger sample size to improve performance, as more data is gathered over time. Unfortunately, even when model updates improve aggregate metrics such as accuracy, they…

Hydrogen is vital for sectors like chemicals and others, driven by the need to reduce carbon emissions. Proton Electrolyte Membrane Water Electrolysis (PEMWE) is a key technology for the production of green hydrogen under fluctuating…