Related papers: Metadynamics with adaptive Gaussians
The dynamics of soft mechanical metamaterials provides opportunities for many exciting engineering applications. Previous studies often use discrete systems, composed of rigid elements and nonlinear springs, to model the nonlinear dynamic…
Adaptive information sampling approaches enable efficient selection of mobile robot's waypoints through which accurate sensing and mapping of a physical process, such as the radiation or field intensity, can be obtained. This paper analyzes…
We develop adaptive replicated designs for Gaussian process metamodels of stochastic experiments. Adaptive batching is a natural extension of sequential design heuristics with the benefit of replication growing as response features are…
We consider a relaxed notion of energy of non-parametric codimension one surfaces that takes account of area, mean curvature, and Gauss curvature. It is given by the best value obtained by approximation with inscribed polyhedral surfaces.…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
3D Gaussian Splatting (3DGS) has revolutionized fast novel view synthesis, yet its opacity-based formulation makes surface extraction fundamentally difficult. Unlike implicit methods built on Signed Distance Fields or occupancy, 3DGS lacks…
Gaussian Splatting and its dynamic extensions are effective for reconstructing 3D scenes from 2D images when there is significant camera movement to facilitate motion parallax and when scene objects remain relatively static. However, in…
Changing the microstructure properties of a space-time metamaterial while a wave is propagating through it, in general requires addition or removal of energy, which can be of exponential form depending on the type of modulation. This limits…
Inspired by thermodynamic integration, we propose a method for the calculation of time-independent free energy profiles from history-dependent biased simulations via Mean Force Integration (MFI). MFI circumvents the need for computing the…
We consider the problem of prescribing the Gaussian and the geodesic curvatures of a compact surface with boundary by a conformal deformation of the metric. We derive some existence results using a variational approach, either by…
Starting from a classical Budyko-Sellers-Ghil energy balance model for the average surface temperature of the Earth, a nonautonomous version is designed by allowing the solar irradiance and the cloud cover coefficients to vary with time in…
The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation. Recently, diffusion models such as BioEmu have emerged as powerful equilibrium samplers that…
Application of Jarzynski nonequilibrium work relation to free energy calculation is limited by the very slow convergence of the estimate when dissipation is high. We present a novel perturbation protocol able to improve the convergence of…
We present numerical studies of wetting on various topographic substrates, including random topographies. We find good agreement with recent predictions based on an analytical interface-displacement-type theory \cite{Herminghaus2012,…
In this paper we expose the results of our recent work on the dynamical TAP approach to mean field glassy systems. Our aim is to clarify the connection between free energy landscape and out of equilibrium dynamics in solvable models.…
The dynamics of a membrane is a coupled system comprising a moving elastic surface and an incompressible membrane fluid. We will consider a reduced elastic surface model, which involves the evolution equations of the moving surface, the…
An analytical solution based on a diffuse interface model is presented for an isothermal evaporation problem under sub-saturation pressure. The macroscopic equations are derived from the free-energy method, widely recognized in the lattice…
The qualitative solvent- and temperature-dependent conformational behavior of a peptide in the proximity of solid substrates with different adsorption properties is investigated by means of a simple lattice model. The resulting pseudophase…
The free-energy landscape of the alpha-helix of protein G is studied by means of metadynamics coupled with a solute tempering algorithm. Metadynamics allows to overcome large energy barriers, whereas solute tempering improves the sampling…
We show that density models describing multiple observables with (i) hard boundaries and (ii) dependence on external parameters may be created using an auto-regressive Gaussian mixture model. The model is designed to capture how observable…