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Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way. It is intended to help beginners rapidly develop web-based…
We present an implementation of algorithms for the symbolic integration of hyperlogarithms multiplied by rational functions in the computer algebra system FORM. This implementation encompasses cases where hyperlogarithms have rational…
Deep Frequency Modulation Interferometry (DFMI) is an emerging laser interferometry technique for high-precision metrology, offering picometer-level displacement measurements and the potential for absolute length determination with…
FIAT (the FInite element Automatic Tabulator) provides a powerful Python library for the generation and evaluation of finite element basis functions on a reference element. This release paper describes recent improvements to FIAT aimed at…
A characteristic feature of differential-algebraic equations is that one needs to find derivatives of some of their equations with respect to time, as part of so called index reduction or regularisation, to prepare them for numerical…
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…
Implementing and executing numerical algorithms to solve fractional differential equations has been less straightforward than using their integer-order counterparts, posing challenges for practitioners who wish to incorporate fractional…
The rise of automated code generation tools, such as large language models (LLMs), has introduced new challenges in ensuring the correctness and efficiency of scientific software, particularly in complex kernels, where numerical stability,…
When neural networks are used to solve differential equations, they usually produce solutions in the form of black-box functions that are not directly mathematically interpretable. We introduce a method for generating symbolic expressions…
I present a Mathematica package designed for manipulations and evaluations of triple-K integrals and conformal correlation functions in momentum space. Additionally, the program provides tools for evaluation of a large class of 2- and…
$\tt DsixTools$ is a Mathematica package for the handling of the Standard Model Effective Field Theory (SMEFT) and the Low-energy Effective Field Theory (LEFT) with operators up to dimension six, both at the algebraic and numerical level.…
We demonstrate how methods in Functional Programming can be used to implement a computer algebra system. As a proof-of-concept, we present the computational-algebra package. It is a computer algebra system implemented as an embedded…
In this paper we introduce a new mathematical tool to solve fractional equations representing models of fractional systems : The Ultradistributions. Ultradistributions permit us to unify the notion of integral and derivative in one only…
We introduce SciEvalKit, a unified benchmarking toolkit designed to evaluate AI models for science across a broad range of scientific disciplines and task capabilities. Unlike general-purpose evaluation platforms, SciEvalKit focuses on the…
We present version 2 of QuTiP, the Quantum Toolbox in Python. Compared to the preceding version [Comput. Phys. Comm. 183 (2012) 1760], we have introduced numerous new features, enhanced performance, made changes in the Application…
In this paper we introduce Redberry --- an open source computer algebra system with native support of tensorial expressions. It provides basic computer algebra tools (algebraic manipulations, substitutions, basic simplifications etc.) which…
Enhancing the adaptive capabilities of large language models is a critical pursuit in both research and application. Traditional fine-tuning methods require substantial data and computational resources, especially for enhancing specific…
We present version 4.0 of the symbolic manipulation system FORM. The most important new features are manipulation of rational polynomials and the factorization of expressions. Many other new functions and commands are also added; some of…
Additive models offer accurate and interpretable predictions for tabular data, a critical tool for statistical modeling. Recent advances in Neural Additive Models (NAMs) allow these models to handle complex machine learning tasks, including…
Quantum circuits constructed from Josephson junctions and superconducting electronics are key to many quantum computing and quantum optics applications. Designing these circuits involves calculating the Hamiltonian describing their quantum…