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The use of Python is noticeably growing among the scientific community, and Astronomy is not an exception. The power of Python consists of being an extremely versatile high-level language, easy to program that combines both traditional…

Extracting actionable knowledge from industrial visual data is fundamentally bottlenecked by extreme class imbalance and the prohibitive computational complexity of modern foundation models. In semi-conductor manufacturing, identifying…

Quantum algorithms are a very promising field. However, creating and manipulating these kind of algorithms is a very complex task, specially for software engineers used to work at higher abstraction levels. The work presented here is part…

Many claims of computational advantages have been made for quantum computing over classical, but they have not been demonstrated for practical problems. Here, we present algorithms for solving time-dependent PDEs, with particular reference…

The Python package fluidfft provides a common Python API for performing Fast Fourier Transforms (FFT) in sequential, in parallel and on GPU with different FFT libraries (FFTW, P3DFFT, PFFT, cuFFT). fluidfft is a comprehensive FFT framework…

We introduce PrivPy, a practical privacy-preserving collaborative computation framework, especially optimized for machine learning tasks. PrivPy provides an easy-to-use and highly compatible Python programming front-end which supports…

Pauli matrices and Pauli strings are widely used in quantum computing. These mathematical objects are useful to describe or manipulate the quantum state of qubits. They offer a convenient basis to express operators and observables used in…

Compound AI applications, which compose calls to ML models using a general-purpose programming language like Python, are widely used for a variety of user-facing tasks, from software engineering to enterprise automation, making their…

One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…

To execute scientific computing programs such as deep learning at high speed, GPU acceleration is a powerful option. With the recent advancements in web technologies, interfaces like WebGL and WebGPU, which utilize GPUs on the client side…

Wavelets are a useful basis for constructing solutions of the integral and differential equations of scattering theory. Wavelet bases efficiently represent functions with smooth structures on different scales, and the matrix representation…

An introduction to the Quantum Chemistry Package (QCP), implemented in the computer algebra system Maple, is presented. The QCP combines sophisticated electronic structure methods and Maple's easy-to-use graphical interface to enable…

Many problems in Physics and Chemistry are formulated as the minimization of a functional. Therefore, methods for solving these problems typically require differentiating maps whose input and/or output are functions -- commonly referred to…

A major challenge in the deployment of scientific software solutions is the adaptation of research prototypes to production-grade code. While high-level languages like MATLAB are useful for rapid prototyping, they lack the resource…

In the Python world, NumPy arrays are the standard representation for numerical data. Here, we show how these arrays enable efficient implementation of numerical computations in a high-level language. Overall, three techniques are applied…

Quantum computing has the potential to surpass the capabilities of current classical computers when solving complex problems. Combinatorial optimization has emerged as one of the key target areas for quantum computers as problems found in…

Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…

The field of quantum algorithms is vibrant. Still, there is currently a lack of programming languages for describing quantum computation on a practical scale, i.e., not just at the level of toy problems. We address this issue by introducing…

Spherical harmonics provide a smooth, orthogonal, and symmetry-adapted basis to expand functions on a sphere, and they are used routinely in physical and theoretical chemistry as well as in different fields of science and technology, from…

The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…