Related papers: PySLSQP: A transparent Python package for the SLSQ…
Three-dimensional topology optimization (TO) is a powerful technique in engineering design, but readily usable, open-source implementations remain limited within the popular Python scientific environment. This paper introduces PyTopo3D, a…
In a recent publication we showed that permutation symmetry reduces the numerical complexity of Lindblad quantum master equations for identical multi-level systems from exponential to polynomial scaling. This is important for open system…
PyMembrane is a software package for simulating liquid and elastic membranes using a discretisation of the continuum description based on unstructured triangulated two-dimensional meshes embedded in three-dimensional space. The package is…
We introduce a Python framework designed to automate the most common tasks associated with the extraction and upscaling of the statistics of single-impact crater functions to inform coefficients of continuum equations describing surface…
Probabilistic programming (PP) allows flexible specification of Bayesian statistical models in code. PyMC3 is a new, open-source PP framework with an intutive and readable, yet powerful, syntax that is close to the natural syntax…
While classical skyline queries identify interesting data within large datasets, flexible skylines introduce preferences through constraints on attribute weights, and further reduce the data returned. However, computing these queries can be…
Scikit-learn is a Python module integrating a wide range of state-of-the-art machine learning algorithms for medium-scale supervised and unsupervised problems. This package focuses on bringing machine learning to non-specialists using a…
Access to vast amounts of data along with affordable computational power stimulated the reincarnation of neural networks. The progress could not be achieved without adequate software tools, lowering the entry bar for the next generations of…
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.…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
The rapid development of computation power and machine learning algorithms has paved the way for automating scientific discovery with a scanning probe microscope (SPM). The key elements towards operationalization of automated SPM are the…
One major challenge in science is to make all results potentially reproducible. Thus, along with the raw data, every step from basic processing of the data, evaluation, to the generation of the figures, has to be documented as clearly as…
Recent advances in computing hardware and modeling software have given rise to new applications for numerical optimization. These new applications occasionally uncover bottlenecks in existing optimization algorithms and necessitate further…
Multi-modal Large Language Models (MLLMs) have demonstrated strong capabilities in general-purpose perception and reasoning, but they still struggle with tasks that require spatial understanding of the 3D world. To address this, we…
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of…
We present a new version of the FIT3D and Pipe3D codes, two packages to derive properties of the stellar populations and the ionized emission lines from optical spectroscopy and integral field spectroscopy data respectively. The new codes…
Our understanding of the dynamics of the interstellar medium is informed by the study of the detailed velocity structure of emission line observations. One approach to study the velocity structure is to decompose the spectra into individual…
pPython seeks to provide a parallel capability that provides good speed-up without sacrificing the ease of programming in Python by implementing partitioned global array semantics (PGAS) on top of a simple file-based messaging library…
This paper presents a distributed platform for Natural Language Processing called PyPLN. PyPLN leverages a vast array of NLP and text processing open source tools, managing the distribution of the workload on a variety of configurations:…
The PSLQ algorithm is one of the most popular algorithm for finding nontrivial integer relations for several real numbers. In the present work, we present an incremental version of PSLQ. For some applications needing to call PSLQ many…