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Python libraries are widely used for machine learning and scientific computing tasks today. APIs in Python libraries are deprecated due to feature enhancements and bug fixes in the same way as in other languages. These deprecated APIs are…
Modern computer-assisted synthesis planning (CASP) systems show promises at generating chemically valid reaction steps but struggle to incorporate strategic considerations such as convergent assembly, protecting group minimization, and…
We present an open-source, performant, pure-python molecular dynamics (MD) suite for non-ideal plasmas. The code, Sarkas, aims to accelerate the research process by providing an MD code but also pre- and post-processing tools. Sarkas offers…
SparseChem provides fast and accurate machine learning models for biochemical applications. Especially, the package supports very high-dimensional sparse inputs, e.g., millions of features and millions of compounds. It is possible to train…
Just like the scientific data they generate, simulation workflows for research should be findable, accessible, interoperable, and reusable (FAIR). However, while significant progress has been made towards FAIR data, the majority of science…
SModelS is an automatized tool enabling the fast interpretation of simplified model results from the LHC within any model of new physics respecting a $\mathbb{Z}_2$ symmetry. We here present a new version of SModelS that can use the full…
SciPy is an open source scientific computing library for the Python programming language. SciPy 1.0 was released in late 2017, about 16 years after the original version 0.1 release. SciPy has become a de facto standard for leveraging…
This paper presents a lightweight, open-source and high-performance python package for solving peridynamics problems in solid mechanics. The development of this solver is motivated by the need for fast analysis tools to achieve the large…
Scipp is heavily inspired by the Python library xarray. It enriches raw NumPy-like multi-dimensional arrays of data by adding named dimensions and associated coordinates. Multiple arrays are combined into datasets. On top of this, scipp…
Visual data is used in numerous different scientific workflows ranging from remote sensing to ecology. As the amount of observation data increases, the challenge is not just to make accurate predictions but also to understand the underlying…
We present a new open-source framework for forecasting in Python. Our framework forms part of sktime, a more general machine learning toolbox for time series with scikit-learn compatible interfaces for different learning tasks. Our new…
Simflowny is an open platform which automatically generates efficient parallel code of scientific dynamical models for different simulation frameworks. Here we present major upgrades on this software to support simultaneously a quite…
sQUlearn introduces a user-friendly, NISQ-ready Python library for quantum machine learning (QML), designed for seamless integration with classical machine learning tools like scikit-learn. The library's dual-layer architecture serves both…
This paper presents gnss_lib_py, a Python library used to parse, analyze, and visualize data from a variety of GNSS (Global Navigation Satellite Systems) data sources. The gnss_lib_py library's ease of use, modular capabilities, testing…
We introduce STRAUSS (Sonification Tools and Resources for Analysis Using Sound Synthesis) a modular, self-contained and flexible Python sonification package, operating in a free and open source (FOSS) capacity. STRAUSS is intended to be a…
The `spotoptim` package implements surrogate-model-based optimization of expensive black-box functions in Python. Building on two decades of Sequential Parameter Optimization (SPO) methodology, it provides a Kriging-based optimization loop…
Probabilistic Structured Queries (PSQ) is a cross-language information retrieval (CLIR) method that uses translation probabilities statistically derived from aligned corpora. PSQ is a strong baseline for efficient CLIR using sparse…
One of the most attractive features of R is its linear modeling capabilities. We describe a Python package, salmon, that brings the best of R's linear modeling functionality to Python in a Pythonic way -- by providing composable objects for…
Desktop GIS applications, such as ArcGIS and QGIS, provide tools essential for conducting suitability analysis, an activity that is central in formulating a land-use plan. But, when it comes to building complicated land-use suitability…
Quantum algorithms have begun to surpass classical ones in several computation fields, yet practical application remains challenging due to hardware and software limitations. Here, we introduce a quantum algorithm that quadratically…