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We present SPIKE (Spectrometry Processing Innovative KErnel), an open-source Python package dedicated to Fourier spectroscopies. It provides basic functionalities such as apodisation, a complete set of Fourier transforms, phasing for NMR),…

Cooper is an open-source package for solving constrained optimization problems involving deep learning models. Cooper implements several Lagrangian-based first-order update schemes, making it easy to combine constrained optimization…

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…

Computational docking is the core process of computer-aided drug design; it aims at predicting the best orientation and conformation of a small drug molecule when bound to a target large protein receptor. The docking quality is typically…

With the large diversity of platforms and devices used by students, web applications increasingly suggest themselves as the solution of choice. Developing adequate educational programming environments in the browser, however, remains a…

We introduce pyGSL, a Python library that provides efficient implementations of state-of-the-art graph structure learning models along with diverse datasets to evaluate them on. The implementations are written in GPU-friendly ways, allowing…

Python is rapidly becoming the lingua franca of machine learning and scientific computing. With the broad use of frameworks such as Numpy, SciPy, and TensorFlow, scientific computing and machine learning are seeing a productivity boost on…

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.…

This paper proposes Scalene, a profiler specialized for Python. Scalene combines a suite of innovations to precisely and simultaneously profile CPU, memory, and GPU usage, all with low overhead. Scalene's CPU and memory profilers help…

We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…

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…

The purpose of this paper is to show how existing scientific software can be parallelized using a separate thin layer of Python code where all parallel communication is implemented. We provide specific examples on such layers of code, and…

High-Content Digital Microscopy enhances user comfort, data storage and analysis throughput, paving the way to new researches and medical diagnostics. A digital microscopy platform aims at capturing an image of a cover slip, at storing…

We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various…

Platforms like Stack Overflow and GitHub's gist system promote the sharing of ideas and programming techniques via the distribution of code snippets designed to illustrate particular tasks. Python, a popular and fast-growing programming…

Seglearn is an open-source python package for machine learning time series or sequences using a sliding window segmentation approach. The implementation provides a flexible pipeline for tackling classification, regression, and forecasting…

Distributed quantum computing (DQC) is a promising proposal for overcoming the scalability challenges of quantum computing. However, the evaluation of DQC hardware and software is difficult due to the relative dearth of classical simulation…

Natural language processing is used for solving a wide variety of problems. Some scholars and interest groups working with language resources are not well versed in programming, so there is a need for a good graphical framework that allows…

We present MapReader, a free, open-source software library written in Python for analyzing large map collections (scanned or born-digital). This library transforms the way historians can use maps by turning extensive, homogeneous map sets…

We present NeuralOperator, an open-source Python library for operator learning. Neural operators generalize neural networks to maps between function spaces instead of finite-dimensional Euclidean spaces. They can be trained and inferenced…