Related papers: Sampling Free Energy Surfaces as Slices by Combini…
Finding and sampling multiple reaction channels for molecular transitions remains an important challenge in physical chemistry. Here we show that the weighted ensemble (WE) path sampling method can readily sample multiple channels. In a…
External biasing forces are often applied to enhance sampling in regions of phase space which would otherwise be rarely observed. While the typical goal of these experiments is to calculate the potential of mean force (PMF) along the…
Metasurfaces represent one of the most vibrant fields of modern science and technology. A metasurface is a complex electromagnetic structure, that is typically deeply subwavelength in thickness, electrically large in transverse size and…
Perimeter control maintains high traffic efficiency within protected regions by controlling transfer flows among regions to ensure that their traffic densities are below critical values. Existing approaches can be categorized as either…
The equilibrium free energy landscape of off-lattice model heteropolymers as a function of an internal coordinate, namely the end-to-end distance, is reconstructed from out-of-equilibrium steered molecular dynamics data. This task is…
We present a spectral-domain (SD) technique for the efficient analysis of metasurfaces. The metasurface is modeled by generalized sheet transition conditions (GSTCs) as a zero-thickness sheet creating a discontinuity in the electromagnetic…
Energy-based models (EBMs) provide a powerful and flexible way of learning a joint probability distribution over data by constructing an energy surface. This energy surface enables insight extraction and conditional sampling. We apply EBMs…
Free energy calculations in molecular simulations have a variety of applications including determining the strength of molecular processes such as solvation and binding. It has been recently shown that when removing the VDW and Coulomb…
The free energy plays a fundamental role in descriptions of many systems in continuum physics. Notably, in multiphysics applications, it encodes thermodynamic coupling between different fields. It thereby gives rise to driving forces on the…
Metasurfaces is an emerging field that enables the manipulation of light by an ultra-thin structure composed of sub-wavelength antennae and fulfills an important requirement for miniaturized optical elements. Finding a new design for a…
The precise reconstruction of 3D objects from a single RGB image in complex scenes presents a critical challenge in virtual reality, autonomous driving, and robotics. Existing neural implicit 3D representation methods face significant…
We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] to…
We propose a unified mixture sampler (UMS) that provides a universal estimation framework for nonlinear state-space models with "exp-exp" likelihood kernels. Unlike existing methods that require deriving new mixture approximations for each…
We propose a metadynamics-based (MetaD-based) approach for constructing the free energy surface (FES) of vacancy dynamics in crystals. In this approach, the vacancy FES can be constructed without explicitly defining a unique vacancy…
Machine-learned interatomic potentials (MLPs) provide near density functional theory (DFT) accuracy at reduced computational cost, but their reliability depends on representative training data and often deteriorates in transition-state…
A general technique for synthesizing both planar and conformal beamforming metasurfaces is presented that utilizes full-wave modeling techniques and rapid optimization methods. The synthesized metasurfaces consist of a patterned metallic…
Soft porous crystals are flexible metal-organic frameworks that respond to physical stimuli such as temperature, pressure, and gas adsorption by large changes in their structure and unit cell volume. While they have attracted a lot of…
Land surface temperature (LST) retrieval from remote sensing data is pivotal for analyzing climate processes and surface energy budgets. However, LST retrieval is an ill-posed inverse problem, which becomes particularly severe when only a…
Normal molecular dynamics simulations are usually unable to simulate chemical reactions due to the low probability of forming the transition state. Therefore, enhanced sampling methods are implemented to accelerate the occurrence of…
Machine learning (ML) potentials are a powerful tool in molecular modeling, enabling ab initio accuracy for comparably small computational costs. Nevertheless, all-atom simulations employing best-performing graph neural network…