Related papers: Fast periodic Gaussian density fitting by range se…

We develop a method to evaluate the generalized degrees of freedom (GDF), which is a key quantity of a model selection criterion, for linear regression with sparse regularization. Using the replica method, GDF is expressed by the variables…

The specification of a covariance function is of paramount importance when employing Gaussian process models, but the requirement of positive definiteness severely limits those used in practice. Designing flexible stationary covariance…

Image segmentation is a complex mathematical problem, especially for images that contain intensity inhomogeneity and tightly packed objects with missing boundaries in between. For instance, Magnetic Resonance (MR) muscle images often…

We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…

We consider the problem of approximating a truncated Gaussian kernel using Fourier (trigonometric) functions. The computation-intensive bilateral filter can be expressed using fast convolutions by applying such an approximation to its range…

Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $\Gamma$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J.…

With the growing reliance of modern supercomputers on accelerator-based architectures such a GPUs, the development and optimization of electronic structure methods to exploit these massively parallel resources has become a recent priority.…

We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent…

3D editing plays a crucial role in editing and reusing existing 3D assets, thereby enhancing productivity. Recently, 3DGS-based methods have gained increasing attention due to their efficient rendering and flexibility. However, achieving…

We present exact Hartree-Fock-Bogoliubov calculations with the finite range density dependent Gogny force using a triaxial basis. For the first time, all contributions to the Pairing and Fock Fields arising from the Gogny and Coulomb…

Computing persistent homology using Gaussian kernels is useful in the domains of topological data analysis and machine learning as shown by Phillips, Wang and Zheng [SoCG 2015]. However, contrary to the case of computing persistent homology…

3D Gaussian Splatting has revolutionized neural rendering with real-time performance. However, scaling this approach to large scenes using Level-of-Detail methods faces critical challenges: inefficient serial traversal consuming over 60\%…

We introduce a Fourier-based fast algorithm for Gaussian process regression in low dimensions. It approximates a translationally-invariant covariance kernel by complex exponentials on an equispaced Cartesian frequency grid of $M$ nodes.…

We present a new program implementation of the gaussian process regression adaptive density-guided approach [J. Chem. Phys. 153 (2020) 064105] in the MidasCpp program. A number of technical and methodological improvements made allowed us to…

In this paper, we propose RFF-GP-HSMM, a fast unsupervised time-series segmentation method that incorporates random Fourier features (RFF) to address the high computational cost of the Gaussian process hidden semi-Markov model (GP-HSMM).…

Signed distance-radiance field (SDF-NeRF) is a promising environment representation that offers both photo-realistic rendering and geometric reasoning such as proximity queries for collision avoidance. However, the slow training speed and…

In this paper, we study the problem of learning multi-dimensional Gaussian Mixture Models (GMMs), with a specific focus on model order selection and efficient mixing distribution estimation. We first establish an information-theoretic lower…

A new method for estimation of intragranular strain fields in polycrystalline materials based on scanning three-dimensional X-ray diffraction data (scanning-3DXRD) is presented and evaluated. Given an apriori known anisotropic compliance,…

Radial Basis Function (RBF), or Gaussian, kernels are among the most widely used parametric kernels in machine learning, particularly in methods such as Support Vector Machines (SVM) and kernel-based subspace approaches. The kernel…

3D Gaussian Splatting (3DGS) has begun incorporating rich information from 2D foundation models. However, most approaches rely on a bottom-up optimization process that treats raw 2D features as ground truth, incurring increased…