Related papers: PySAGES: flexible, advanced sampling methods accel…

Leveraging Graphics Processing Units (GPUs) to accelerate scientific software has proven to be highly successful, but in order to extract more performance, GPU programmers must overcome the high latency costs associated with their use. One…

Deep learning has achieved great success in a wide spectrum of multimedia applications such as image classification, natural language processing and multimodal data analysis. Recent years have seen the development of many deep learning…

The use of Bayesian adaptive designs for randomised controlled trials has been hindered by the lack of software readily available to statisticians. We have developed a new software package (Bayesian Adaptive Trials Simulator Software -…

We propose a method for efficient simulations in extended ensembles, useful, e.g., for the study of problems with complex energy landscapes and for free energy calculations. The main difficulty in such simulations is the estimation of the a…

We present an application, EasyScan_HEP, for connecting programs to scan the parameter space of High Energy Physics (HEP) models using various sampling algorithms. We develop EasyScan_HEP according to the principle of flexibility and…

The increasing importance of Computational Science and Engineering has highlighted the need for high-quality scientific software. However, research software development is often hindered by limited funding, time, staffing, and technical…

Nowadays interactive digital scientific environments have become an integral part of scientific computing in solving various scientific tasks in research, but also STEM education. We introduce SageMath or shortly Sage -- a free open…

The rapid expansion of Transformer-based large language models has dramatically increased the need for high-performance GPUs. As a result, there is growing demand for fast, accurate, and widely generalizable GPU performance models to…

Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of these methods decreases with increasing number of collective…

The solution of linear systems of equations is a central task in a number of scientific and engineering applications. In many cases the solution of linear systems may take most of the simulation time thus representing a major bottleneck in…

The Active Matter Evaluation Package (AMEP) is a Python library for analyzing simulation data of particle-based and continuum simulations. It provides a powerful and simple interface for handling large data sets and for calculating and…

This paper introduces PyGAD, an open-source easy-to-use Python library for building the genetic algorithm. PyGAD supports a wide range of parameters to give the user control over everything in its life cycle. This includes, but is not…

PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows.…

Despite the prevalence of symmetry in scientific linear systems, these structural properties are often underutilized by standard computational software. This paper introduces PySymmetry, an open-source Sage/Python framework that implements…

TurboGAP is a software package designed for efficient molecular dynamics simulations using Gaussian Approximation Potential (GAP) machine-learning interatomic potentials (MLIP). In this work, we enhance the capabilities of TurboGAP for…

We substantially update the capabilities of the open-source software instrument Modules for Experiments in Stellar Astrophysics (MESA). MESA can now simultaneously evolve an interacting pair of differentially rotating stars undergoing…

A growing challenge in research and industrial engineering applications is the need for repeated, systematic analysis of large-scale computational models, for example, patient-specific digital twins of diseased human organs: The analysis…

Harnessing modern parallel computing resources to achieve complex multi-physics simulations is a daunting task. The Multiphysics Object Oriented Simulation Environment (MOOSE) aims to enable such development by providing simplified…

The absorption and emission of light by exoplanet atmospheres encode details of atmospheric composition, temperature, and dynamics. Fundamentally, simulating these processes requires detailed knowledge of the opacity of gases within an…

After years of using Graphics Processing Units (GPUs) to accelerate scientific applications in fields as varied as tomography, computer vision, climate modeling, digital forensics, geospatial databases, particle physics, radio astronomy,…