Related papers: Exact analytical algorithm for solvent accessible …
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
In this paper, we present a two phase method for solving nonlinear programming problems called Nonlinear Polyhedral Active Set Algorithm (NPASA) that has global and local convergence guarantees under reasonable assumptions. The first phase…
This paper intends to apply the sample-average-approximation (SAA) scheme to solve a system of stochastic equations (SSE), which has many applications in a variety of fields. The SAA is an effective paradigm to address risks and uncertainty…
In this paper, we present a GPU-accelerated direct-sum 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…
Adaptive simulated annealing (ASA) is a global optimization algorithm based on an associated proof that the parameter space can be sampled much more efficiently than by using other previous simulated annealing algorithms. The author's ASA…
Explicit neural surface representations allow for exact and efficient extraction of the encoded surface at arbitrary precision, as well as analytic derivation of differential geometric properties such as surface normal and curvature. Such…
Sensitivity analysis plays an important role in searching for constitutive parameters (e.g. permeability) subsurface flow simulations. The mathematics behind is to solve a dynamic constrained optimization problem. Traditional methods like…
The Spherical Geometry Algorithm (SGA) demonstrates superior capability in achieving efficient and precise spaceborne SAR image formation processing, even under challenging imaging conditions including non-linear radar trajectories and…
Stationary subspace analysis (SSA) is a blind source separation framework that decomposes linearly mixed multivariate data into stationary and nonstationary components. We extend SSA to spatially indexed data by introducing spatial…
The quadratic assignment problem (QAP) is one of the most difficult combinatorial optimization problems. An effective heuristic for obtaining approximate solutions to the QAP is simulated annealing (SA). Here we describe an SA…
Stochastic approximation (SA) is a powerful and scalable computational method for iteratively estimating the solution of optimization problems in the presence of randomness, particularly well-suited for large-scale and streaming data…
We present a massively parallel, GPU-accelerated implementation of the Bethe-Salpeter equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical absorption spectra of condensed and molecular systems, starting…
This paper presents a high-order accurate numerical quadrature algorithm for evaluating integrals over curved surfaces and regions defined implicitly via a level set of a given function restricted to a hyperrectangle. The domain is divided…
The Gillespie algorithm is commonly used to simulate and analyze complex chemical reaction networks. Here, we leverage recent breakthroughs in deep learning to develop a fully differentiable variant of the Gillespie algorithm. The…
This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…
Synthetic aperture sonar (SAS) image reconstruction, or beamforming as it is often referred to within the SAS community, comprises a class of computationally intensive algorithms for creating coherent high-resolution imagery from successive…
In many real-world applications data exhibits non-stationarity, i.e., its distribution changes over time. One approach to handling non-stationarity is to remove or minimize it before attempting to analyze the data. In the context of brain…
Recent advances in 3D Gaussian splatting have significantly improved real-time novel view synthesis, yet insufficient geometric constraints during scene optimization often result in blurred reconstructions of fine-grained details,…
The 2D Least Median of Squares (LMS) is a popular tool in robust regression because of its high breakdown point: up to half of the input data can be contaminated with outliers without affecting the accuracy of the LMS estimator. The…
We equip dynamic geometry software (DGS) with a user-friendly method that enables massively parallel calculations on the graphics processing unit (GPU). This interplay of DGS and GPU opens up various applications in education and…