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Scientific workflows automate the analysis of large-scale scientific data, fostering the reuse of data processing operators as well as the reproducibility and traceability of analysis results. In exploratory research, however, workflows are…

Other Computer Science · Computer Science 2023-09-26 Sebastian Pohl , Nourhan Elfaramawy , Kedi Cao , Birte Kehr , Matthias Weidlich

How can we perform computations over natural language representations to solve tasks that require symbolic and numeric reasoning? We propose natural language embedded programs (NLEP) as a unifying framework for addressing math/symbolic…

Computation and Language · Computer Science 2024-04-01 Tianhua Zhang , Jiaxin Ge , Hongyin Luo , Yung-Sung Chuang , Mingye Gao , Yuan Gong , Xixin Wu , Yoon Kim , Helen Meng , James Glass

We present an overview of Sherpa, an open source Python project, and discuss its development history, broad design concepts and capabilities. Sherpa contains powerful tools for combining parametric models into complex expressions that can…

Misconceptions about program execution hinder many novice programmers. We introduce SimpliPy, a notional machine designed around a carefully chosen Python subset to clarify core control flow and scoping concepts. Its foundation is a precise…

Programming Languages · Computer Science 2025-10-21 Moida Praneeth Jain , Venkatesh Choppella

SfePy (Simple Finite Elements in Python) is a framework for solving various kinds of problems (mechanics, physics, biology, ...) described by partial differential equations in two or three space dimensions by the finite element method. The…

Computational Engineering, Finance, and Science · Computer Science 2014-04-30 Robert Cimrman

This paper presents SunPy (version 0.5), a community-developed Python package for solar physics. Python, a free, cross-platform, general-purpose, high-level programming language, has seen widespread adoption among the scientific community,…

We present ongoing work on Guppy, a domain-specific language embedded in Python that allows users to write high-level hybrid quantum programs with complex control flow in Pythonic syntax, aiming to run them on actual quantum hardware.

Programming Languages · Computer Science 2025-10-15 Mark Koch , Alan Lawrence , Kartik Singhal , Seyon Sivarajah , Ross Duncan

scida is a Python package for reading and analyzing large scientific data sets with support for various cosmological and galaxy formation simulations out-of-the-box. Data access is provided through a hierarchical dictionary-like data…

Instrumentation and Methods for Astrophysics · Physics 2024-02-29 Chris Byrohl , Dylan Nelson

AsaPy is a custom-made Python library designed to simplify and optimize the analysis of aerospace simulation data. Instead of introducing new methodologies, it excels in combining various established techniques, creating a unified,…

Python is a particularly appealing language to carry out data analysis, owing in part to its user-friendly character as well as its access to well maintained and powerful libraries like NumPy and SciPy. Still, for the purpose of analyzing…

High Energy Physics - Lattice · Physics 2024-02-01 Luis Altenkort , David Anthony Clarke , Jishnu Goswami , Hauke Sandmeyer

SpeechPy is an open source Python package that contains speech preprocessing techniques, speech features, and important post-processing operations. It provides most frequent used speech features including MFCCs and filterbank energies…

Sound · Computer Science 2018-07-25 Amirsina Torfi

We introduce GraSPy, a Python library devoted to statistical inference, machine learning, and visualization of random graphs and graph populations. This package provides flexible and easy-to-use algorithms for analyzing and understanding…

Social and Information Networks · Computer Science 2019-10-25 Jaewon Chung , Benjamin D. Pedigo , Eric W. Bridgeford , Bijan K. Varjavand , Hayden S. Helm , Joshua T. Vogelstein

Python has become the prime language for application development in the Data Science and Machine Learning domains. However, data scientists are not necessarily experienced programmers. While Python lets them quickly implement their…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-08-24 Oscar Castro , Pierrick Bruneau , Jean-Sébastien Sottet , Dario Torregrossa

Bayesian Networks (BNs) are used in various fields for modeling, prediction, and decision making. pgmpy is a python package that provides a collection of algorithms and tools to work with BNs and related models. It implements algorithms for…

Machine Learning · Computer Science 2023-04-19 Ankur Ankan , Johannes Textor

Scripting languages such as Python and R have been widely adopted as tools for the productive development of scientific software because of the power and expressiveness of the languages and available libraries. However, deploying scripted…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-07-08 Justin M. Wozniak , Timothy G. Armstrong , Ketan C. Maheshwari , Daniel S. Katz , Michael Wilde , Ian T. Foster

NIFTY, "Numerical Information Field Theory", is a software package designed to enable the development of signal inference algorithms that operate regardless of the underlying spatial grid and its resolution. Its object-oriented framework is…

Instrumentation and Methods for Astrophysics · Physics 2013-06-06 Marco Selig , Michael R. Bell , Henrik Junklewitz , Niels Oppermann , Martin Reinecke , Maksim Greiner , Carlos Pachajoa , Torsten A. Enßlin

ABCpy is a highly modular scientific library for Approximate Bayesian Computation (ABC) written in Python. The main contribution of this paper is to document a software engineering effort that enables domain scientists to easily apply ABC…

Robust estimation provides essential tools for analyzing data that contain outliers, ensuring that statistical models remain reliable even in the presence of some anomalous data. While robust methods have long been available in R, users of…

Computation · Statistics 2024-11-05 Sarah Leyder , Jakob Raymaekers , Peter J. Rousseeuw , Thomas Servotte , Tim Verdonck

Space-filling experimental design techniques are commonly used in many computer modeling and simulation studies to explore the effects of inputs on outputs. This research presents raxpy, a Python package that leverages expressive annotation…

Mathematical Software · Computer Science 2025-01-08 Neil Ranly , Torrey Wagner

The use of several open source scientific packages in the Schr\"odinger Materials Science Suite will be discussed. A typical workflow for materials discovery will be described, discussing how open source packages have been incorporated at…

Computational Physics · Physics 2025-10-28 Alexandr Fonari , Farshad Fallah , Michael Rauch