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PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
The classification of file fragments of various file formats is an essential task in various applications such as firewalls, intrusion detection systems, anti-viruses, web content filtering, and digital forensics. However, the community…
Isogeometric analysis (IGA) represents a recently developed technology in computational mechanics that offers the possibility of integrating methods for analysis and Computer Aided Design (CAD) into a single, unified process. The…
We discuss how to implement the linear finite element method for solving the Poisson equation. We begin with the data structure to represent the triangulation and boundary conditions, introduce the sparse matrix, and then discuss the…
We propose an adaptive polygonal finite element formulation for collapse plastic analysis of solids. The article contributes into four crucial points: 1) Wachspress shape functions at vertex and bubble nodes handled at a primal-mesh level;…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
This study assesses the capability of ChatGPT to generate finite element code for geotechnical engineering applications from a set of prompts. We tested three different initial boundary value problems using a hydro-mechanically coupled…
This paper discusses the design and implementation of a Python-based toolset to aid in assessing the response of the UK's Advanced Gas Reactor nuclear power stations to earthquakes. The seismic analyses themselves are carried out with a…
We present a novel computational paradigm for process design in manufacturing processes that incorporates simulation responses to optimize manufacturing process parameters in high-dimensional temporal and spatial design spaces. We developed…
Algorithms that promise to leverage resources of quantum computers efficiently to accelerate the finite element method have emerged. However, the finite element method is usually incorporated into a high-level numerical scheme which allows…
Development of computational tools to analyze and assess the building capacities has had a major impact in civil engineering. The interaction with the structural software packages is becoming easier and the modeling tools are becoming…
Microscopy and particle-based simulations are both powerful techniques to study aggregated particulate matter such as colloidal gels. The data provided by these techniques often contains information on a wide array of length scales, but…
We present a next-generation version of EDIpack, a flexible, high-performance numerical library using Lanczos-based exact diagonalization to solve generic quantum impurity problems, such as those introduced in Dynamical Mean-Field Theory to…
Complex computer codes, for instance simulating physical phenomena, are often too time expensive to be directly used to perform uncertainty, sensitivity, optimization and robustness analyses. A widely accepted method to circumvent this…
Differential equations are fundamental to modeling dynamic systems in physics, engineering, biology, and economics. While analytical solutions are ideal, most real-world problems necessitate numerical approaches. This study conducts a…
Determination of fundamental mechanisms of disease often hinges on histopathology visualization and quantitative image analysis. Currently, the analysis of multi-channel fluorescence tissue images is primarily achieved by manual…
Matching two images while estimating their relative geometry is a key step in many computer vision applications. For decades, a well-established pipeline, consisting of SIFT, RANSAC, and 8-point algorithm, has been used for this task.…
Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution…
The realistic modelling of medical interventions is the key requirement for development of high-fidelity medical simulators. In this work, a parameterized model suitable for real-time haptic feedback of needle interaction with tissue has…