Related papers: Fast and accurate multidimensional free energy int…
In this paper, we present a parallel higher-order boundary integral method to solve the linear Poisson-Boltzmann (PB) equation. In our method, a well-posed boundary integral formulation is used to ensure the fast convergence of Krylov…
A unified treatment for fast and spectrally accurate evaluation of electrostatic potentials subject to periodic boundary conditions in any or none of the three spatial dimensions is presented. Ewald decomposition is used to split the…
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of…
We describe a novel framework for estimating subsurface properties, such as rock permeability and porosity, from time-lapse observed seismic data by coupling full-waveform inversion, subsurface flow processes, and rock physics models. For…
A simple, efficient, and accurate method is proposed to map multi-dimensional free energy landscapes. The method combines the temperature-accelerated molecular dynamics (TAMD) proposed in [Maragliano & Vanden-Eijnden, Chem. Phys. Lett. 426,…
Sampling of sharp posteriors in high dimensions is a challenging problem, especially when gradients of the likelihood are unavailable. In low to moderate dimensions, affine-invariant methods, a class of ensemble-based gradient-free methods,…
The rapidly changing landscapes of modern optimization problems require algorithms that can be adapted in real-time. This paper introduces an Adaptive Metaheuristic Framework (AMF) designed for dynamic environments. It is capable of…
Adaptive inference schemes reduce the cost of machine learning inference by assigning smaller models to easier examples, attempting to avoid invocation of larger models when possible. In this work we explore a simple, effective adaptive…
Consciousness about power consumption at the appliance level can assist user in promoting energy efficiency in households. In this paper, a superior non-intrusive appliance recognition method that can provide particular consumption…
To design a method to solve the issues of handling 'dirty' and highly complex geometries, the topology-free method combined with the immersed boundary method is presented for viscous and incompressible flows at a high Reynolds number. The…
This paper presents a general end-to-end framework for constructing robust and reliable layered safety filters that can be leveraged to perform dynamic collision avoidance over a broad range of applications using only local perception data.…
Alternating structure-adapted proximal (ASAP) gradient algorithm (M. Nikolova and P. Tan, SIAM J Optim, 29:2053-2078, 2019) has drawn much attention due to its efficiency in solving nonconvex nonsmooth optimization problems. However, the…
Machine learning has been making great success in many application areas. However, for the non-expert practitioners, it is always very challenging to address a machine learning task successfully and efficiently. Finding the optimal machine…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
The feedback particle filter (FPF), a resampling-free algorithm proposed over a decade ago, modifies the particle filter (PF) by incorporating a feedback structure. Each particle in FPF is regulated via a feedback gain function (lacking a…
In this paper we propose an efficient second order well balanced finite volume method for modeling complex free surface flows at the aid of a simple diffuse interface method. The employed physical model is a two-phase model derived from the…
In this paper we accomplish the development of the fast rank-adaptive solver for tensor-structured symmetric positive definite linear systems in higher dimensions. In [arXiv:1301.6068] this problem is approached by alternating minimization…
In this work, we propose an adaptive radial basis function (RBF) approach for the efficient solution of multidimensional spatiotemporal integrodifferential equations. Our approach can automatically adjust the shape of RBFs and provide an…
Divergence constraints are present in the governing equations of numerous physical phenomena, and they usually lead to a Poisson equation whose solution represents a bottleneck in many simulation codes. Algebraic Multigrid (AMG) is arguably…