Related papers: Computing three-dimensional densities from force d…
Based on recent advancements in using machine learning for classical density functional theory for systems with one-dimensional, planar inhomogeneities, we propose a machine learning model for application in two dimensions (2D) akin to…
This paper discusses a methodology for determining a functional representation of a random process from a collection of scattered pointwise samples. The present work specifically focuses onto random quantities lying in a high dimensional…
Evaluating accessible conformational space is computationally expensive and thermal motions are partly neglected in computer models of molecular interactions. This produces error into the estimates of binding strength. We introduce a method…
Although Score Distillation Sampling (SDS) has exhibited remarkable performance in conditional 3D content generation, a comprehensive understanding of its formulation is still lacking, hindering the development of 3D generation. In this…
Molecular Density Functional Theory (MDFT) offers an efficient implicit- solvent method to estimate molecule solvation free-energies whereas conserving a fully molecular representation of the solvent. Even within a second order ap-…
Volumetry is one of the principal downstream applications of 3D medical image segmentation, for example, to detect abnormal tissue growth or for surgery planning. Conformal Prediction is a promising framework for uncertainty quantification,…
We formulate an optimization problem to estimate probability densities in the context of multidimensional problems that are sampled with uneven probability. It considers detector sensitivity as an heterogeneous density and takes advantage…
We derive a formula to calculate the local change to the log of any density of states for smooth real observables. Using this in Monte-Carlo simulations, we are able to calculate the expectation value of the observable with a precision…
We present a technique for analyzing the full three-dimensional density profiles of a planar crystal-fluid interface in terms of density modes. These density modes can also be related to crystallinity order parameter profiles which are used…
Hard-sphere mixtures provide one a solvable reference system that can be used to improve the density functional theory of realistic molecular fluids. We show how the Kierlik-Rosinberg's scalar version of the fundamental measure density…
A justification of heterogeneous membrane models as zero-thickness limits of a cylindral three-dimensional heterogeneous nonlinear hyperelastic body is proposed in the spirit of Le Dret & Raoult. Specific characterizations of the 2D elastic…
We introduce a dimension reduction method for visualizing the clustering structure obtained from a finite mixture of Gaussian densities. Information on the dimension reduction subspace is obtained from the variation on group means and,…
In this paper, we address a way to reduce the total computational cost of meshless approximation by reducing the required stencil size through spatially varying computational node regularity. Rather than covering the entire domain with…
Paints and coatings often feature interfacial defects due to disturbances during the deposition process which, if they persist until solidification, worsen the product quality. In this article, we investigate the stability of a thin liquid…
In physics, density $\rho(\cdot)$ is a fundamentally important scalar function to model, since it describes a scalar field or a probability density function that governs a physical process. Modeling $\rho(\cdot)$ typically scales poorly…
We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of…
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…
The simple entropic method to statistical reconstructing of heterogeneous three-dimensional media from a single two-dimensional image is briefly reported. We apply the entropic descriptor quantifying spatial inhomogeneity that depends on…
This paper proposes a method for reconstructing three-dimensional turbulent flows from sparse measurements without the need for ground truth data during training. A weight-sharing network is developed to infer the full flow fields from…
We investigated theoretically water evaporation from concentrated supramolecular mixtures, such as solutions of polymers or amphiphilic molecules, using numerical resolutions of a one dimensional model based on mass transport equations.…