Related papers: Modeling Diffusive Dynamics in Adaptive Resolution…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
We present a distilled multi-time-step (DMTS) strategy to accelerate molecular dynamics simulations using foundation neural network models. DMTS uses a dual-level neural network where the target accurate potential is coupled to a simpler…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
Small-scale features of shallow water flow obtained from direct numerical simulation (DNS) with two different computational codes for the shallow water equations are gathered offline and subsequently employed with the aim of constructing a…
Score Distillation Sampling (SDS) has been pivotal for leveraging pre-trained diffusion models in downstream tasks such as inverse problems, but it faces two major challenges: $(i)$ mode collapse and $(ii)$ latent space inversion, which…
A variety of simulation methodologies have been used for modeling reaction-diffusion dynamics -- including approaches based on Differential Equations (DE), the Stochastic Simulation Algorithm (SSA), Brownian Dynamics (BD), Green's Function…
Molecular Dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the successful execution of MD simulations, but can be difficult to…
The collective dynamics in liquid water is an active research topic experimentally, theoretically and via simulations. Here, ab initio molecular dynamics simulations are reported in heavy and ordinary water at temperature 323.15 K, or…
Underwater images are severely degraded by wavelength-dependent light absorption and scattering, resulting in color distortion, low contrast, and loss of fine details that hinder vision-based underwater applications. To address these…
Radiative transfer has a strong impact on the collapse and the fragmentation of prestellar dense cores. We present the radiation-hydrodynamics solver we designed for the RAMSES code. The method is designed for astrophysical purposes, and in…
Despite the impressive results achieved by many existing Structure from Motion (SfM) approaches, there is still a need to improve the robustness, accuracy, and efficiency on large-scale scenes with many outlier matches and sparse view…
Adaptive Molecular Resolution approaches in Molecular Dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physical scales. The essential difference among these methods is in…
Recent advances in text-to-3D generation have made significant progress. In particular, with the pretrained diffusion models, existing methods predominantly use Score Distillation Sampling (SDS) to train 3D models such as Neural RaRecent…
Existing image SR and generic diffusion models transfer poorly to fluid SR: they are sampling-intensive, ignore physical constraints, and often yield spectral mismatch and spurious divergence. We address fluid super-resolution (SR) with…
This paper presents a geometric variational discretization of compressible fluid dynamics. The numerical scheme is obtained by discretizing, in a structure preserving way, the Lie group formulation of fluid dynamics on diffeomorphism groups…
In the context of the recently developed "equation-free" approach to the computer-assisted analysis of complex systems, we illustrate the computation of coarsely self-similar solutions. Dynamic renormalization and fixed point algorithms for…
The precise simulation of turbulent flows holds immense significance across various scientific and engineering domains, including climate science, freshwater science, and energy-efficient manufacturing. Within the realm of simulating…
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present…
Diffusion models (DMs) have become the dominant paradigm of generative modeling in a variety of domains by learning stochastic processes from noise to data. Recently, diffusion denoising bridge models (DDBMs), a new formulation of…