Related papers: A graphical extension for the Windows version of t…
We propose a partially linear additive Gaussian graphical model (PLA-GGM) for the estimation of associations between random variables distorted by observed confounders. Model parameters are estimated using an $L_1$-regularized maximal…
Near linear scaling fragment based quantum chemical calculations are becoming increasingly popular for treating large systems with high accuracy and is an active field of research. However, it remains difficult to set up these calculations…
Linear solvers for large and sparse systems are a key element of scientific applications, and their efficient implementation is necessary to harness the computational power of current computers. Algebraic MultiGrid (AMG) preconditioners are…
We present the Mathematica package $\texttt{MultiHypExp}$ that allows for the expansion of multivariate hypergeometric functions (MHFs), especially those likely to appear as solutions of multi-loop, multi-scale Feynman integrals, in the…
This article introduces the pammtools package, which facilitates data transformation, estimation and interpretation of Piece-wise exponential Additive Mixed Models. A special focus is on time-varying effects and cumulative effects of…
Creating interactive scenes often involves complex programming tasks. Although large language models (LLMs) like ChatGPT can generate code from natural language, their output is often error-prone, particularly when scripting interactions…
Nonlinear mixed effects modeling is a powerful tool when analyzing data from several entities in an experiment. In this paper, we present NLMEModeling, a package for mixed effects modeling in Wolfram Mathematica. NLMEModeling supports mixed…
The tangent plane scheme is a time-marching scheme for the numerical solution of the nonlinear parabolic Landau-Lifshitz-Gilbert equation (LLG), which describes the time evolution of ferromagnetic configurations. Exploiting the geometric…
Machine-learned interatomic potentials have revolutionized molecular dynamics simulations by providing quantum-mechanical accuracy at empirical-potential speeds. The graphics processing unit molecular dynamics (GPUMD) package, featuring the…
We introduce a diagrammatic quantum field formalism for the evaluation of normalized expectation values of operators, and suitable for systems with localized electrons. It is used to develop a convergent series expansion for the energy in…
We introduce the R package ContaminatedMixt, conceived to disseminate the use of mixtures of multivariate contaminated normal distributions as a tool for robust clustering and classification under the common assumption of elliptically…
Probabilistic graphical models (PGMs) are tools for solving complex probabilistic relationships. However, suboptimal PGM structures are primarily used in practice. This dissertation presents three contributions to the PGM literature. The…
A non-conventional finite element formalism is proposed to solve the dynamic Landau-Lifshitz-Gilbert micromagnetic equations. Two bidimensional test problems are treated to estimate the validity and the accuracy of this finite element…
This paper discusses parGeMSLR, a C++/MPI software library for the solution of sparse systems of linear algebraic equations via preconditioned Krylov subspace methods in distributed-memory computing environments. The preconditioner…
This work deals with the optimization of computer programs targeting Graphics Processing Units (GPUs). The goal is to lift, from programmers to optimizing compilers, the heavy burden of determining program details that are dependent on the…
The implementation of discontinuous Galerkin finite element methods (DGFEMs) represents a very challenging computational task, particularly for systems of coupled nonlinear PDEs, including multiphysics problems, whose parameters may consist…
The present work is a proof of concept of the capabilities of paralellization in the calculation of metamaterials in a non-linear regime. In this work we subdivided the bulk material into subregions where the mechanical properties are…
Computational micromagnetics requires numerical solution of partial differential equations to resolve complex interactions in magnetic nanomaterials. The Virtual Micromagnetics project described here provides virtual machine simulation…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
We present the first general purpose framework for marginal maximum a posteriori estimation of probabilistic program variables. By using a series of code transformations, the evidence of any probabilistic program, and therefore of any…