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The AlphaFold series has transformed protein structure prediction with remarkable accuracy, often matching experimental methods. AlphaFold2, AlphaFold-Multimer, and the latest AlphaFold3 represent significant strides in predicting single…

This report provides an introduction to the ensmallen numerical optimization library, as well as a deep dive into the technical details of how it works. The library provides a fast and flexible C++ framework for mathematical optimization of…

Mathematical Software · Computer Science 2023-11-16 Ryan R. Curtin , Marcus Edel , Rahul Ganesh Prabhu , Suryoday Basak , Zhihao Lou , Conrad Sanderson

Performance analysis is challenging as different components (e.g.,different libraries, and applications) of a complex system can interact with each other. However, few existing tools focus on understanding such interactions. To bridge this…

Performance · Computer Science 2024-10-24 Steven , Tang , Mingcan Xiang , Yang Wang , Bo Wu , Jianjun Chen , Tongping Liu

scikit-image is an image processing library that implements algorithms and utilities for use in research, education and industry applications. It is released under the liberal "Modified BSD" open source license, provides a well-documented…

Data-adaptive (machine learning-based) effect estimators are increasingly popular to reduce bias in high-dimensional bioinformatic and clinical studies (e.g. real-world data, target trials, -omic discovery). Their relative statistical…

Methodology · Statistics 2022-06-13 Xiang Meng , Jonathan Huang

This paper introduces XFL, an industrial-grade federated learning project. XFL supports training AI models collaboratively on multiple devices, while utilizes homomorphic encryption, differential privacy, secure multi-party computation and…

Machine Learning · Computer Science 2023-02-13 Hong Wang , Yuanzhi Zhou , Chi Zhang , Chen Peng , Mingxia Huang , Yi Liu , Lintao Zhang

We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…

Machine Learning · Computer Science 2025-11-26 Michael Kilgour , Mark E. Tuckerman , Jutta Rogal

We present X-sifter, a software package designed for near-optimal detection of sources in X-ray images and other forms of photon images in the Poisson-noise regime. The code is based on the Poisson-noise-matched filter (Ofek & Zackay),…

Instrumentation and Methods for Astrophysics · Physics 2024-12-12 Maayane T. Soumagnac , Eran O. Ofek , Shachar S. Israeli , Guy Nir , Imri A. Dickstein

PDFgetX3 is a new software application for converting X-ray powder diffraction data to atomic pair distribution function (PDF). PDFgetX3 has been designed for ease of use, speed and automated operation. The software can readily process…

Materials Science · Physics 2013-03-15 Pavol Juhas , Timur Davis , Christopher L. Farrow , Simon J. L. Billinge

swdatatoolkit is a Python-based scientific software library designed to support the acquisition, preprocessing, and analysis of solar and space weather data. The toolkit consolidates functionality across multiple domains, including data…

Instrumentation and Methods for Astrophysics · Physics 2026-04-27 Dustin Kempton , Griffin Goodwin , Tarun Kumar Reddy Thippareddy , Reet Gupta , Viacheslav Sadykov , Rafal Angryk

The typical processors used for scientific computing have fixed-width data-paths. This implies that mathematical libraries were specifically developed to target each of these fixed precisions (binary16, binary32, binary64). However, to…

Mathematical Software · Computer Science 2020-05-07 David Defour , Pablo de Oliveira Castro , Matei Istoan , Eric Petit

In recent years, there has been a proliferation of spatiotemporal foundation models in different scientific disciplines. While promising, these models are often domain-specific and are only assessed within the particular applications for…

XQCAT (eXtra Quark Combined Analysis Tool) is a tool aimed at determining exclusion confidence levels for scenarios of new physics characterised by the presence of one or multiple heavy extra quarks which interact through Yukawa couplings…

High Energy Physics - Phenomenology · Physics 2016-05-04 D. Barducci , A. Belyaev , M. Buchkremer , J. Marrouche , S. Moretti , L. Panizzi

In recent years, open-source software (OSS) has become increasingly prevalent in developing software products. While OSS documentation is the primary source of information provided by the developers' community about a product, its role in…

Software Engineering · Computer Science 2024-03-07 Aaron Imani , Shiva Radmanesh , Iftekhar Ahmed , Mohammad Moshirpour

$\textbf{scqubits}$ is an open-source Python package for simulating and analyzing superconducting circuits. It provides convenient routines to obtain energy spectra of common superconducting qubits, such as the transmon, fluxonium, flux,…

Quantum Physics · Physics 2021-11-24 Peter Groszkowski , Jens Koch

This is an announcement of the first official release ver.1.0 of a Python system NZMATH for number theory. We overview all functions in NZMATH 1.0, show main properties after former report on NZMATH 0.5.0, and describe new features for…

Number Theory · Mathematics 2010-05-24 Satoru Tanaka , Naoki Ogura , Ken Nakamula , Tetsushi Matsui , Shigenori Uchiyama

Fitting PDFs requires the integration of a broad range of datasets, both from data and theory side, into a unique framework. While for data the integration mainly consists in the standardization of the data format, for the theory…

High Energy Physics - Phenomenology · Physics 2022-11-22 Andrea Barontini , Alessandro Candido , Juan Cruz-Martinez , Felix Hekhorn , Giacomo Magni , Christopher Schwan

The recent rise of large language models (LLMs) has resulted in increased efforts towards running LLMs at reduced precision. Running LLMs at lower precision supports resource constraints and furthers their democratization, enabling users to…

Machine Learning · Computer Science 2023-07-10 Lakshmi Nair , Mikhail Bernadskiy , Arulselvan Madhavan , Craig Chan , Ayon Basumallik , Darius Bunandar

This manual describes a set of utilities developed for Lattice QCD computations. They are collectively called QCDUtils. They comprise a set of Python programs each of them with a specific function: download gauge ensembles from the public…

High Energy Physics - Lattice · Physics 2012-02-23 Massimo Di Pierro

Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…

Materials Science · Physics 2024-11-28 Y. -C. Hu , J. Tian