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An increasing volume of studies utilize geocomputation methods in large spatial data. There is a bottleneck in scalable computation for general scientific use as the existing solutions require high-performance computing domain knowledge and…
PyPose is an open-source library for robot learning. It combines a learning-based approach with physics-based optimization, which enables seamless end-to-end robot learning. It has been used in many tasks due to its meticulously designed…
Structural equation modelling (SEM) is a multivariate statistical technique for estimating complex relationships between observed and latent variables. Although numerous SEM packages exist, each of them has limitations. Some packages are…
The study of complex many-body systems via analysis of the trajectories of the units that dynamically move and interact within them is a non-trivial task. The workflow for extracting meaningful information from the raw trajectory data is…
AsaPy is a custom-made Python library designed to simplify and optimize the analysis of aerospace simulation data. Instead of introducing new methodologies, it excels in combining various established techniques, creating a unified,…
We present Simphony, a free and open-source software toolbox for abstracting and simulating photonic integrated circuits, implemented in Python. The toolbox is both fast and easily extensible; plugins can be written to provide compatibility…
Simulation models are an absolute necessity in the human and social sciences, which can only very exceptionally use experimental science methods to construct their knowledge. Models enable the simulation of social processes by replacing the…
Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We…
The comparison of computer generated protein structural models is an important element of protein structure prediction. It has many uses including model quality evaluation, selection of the final models from a large set of candidates or…
Numerical simulation of plasma discharges is often performed by models developed in-house and coupling externally and separately written codes. The MOOSE (Multiphysics Object Oriented Simulation Environment) framework provides tools for…
This paper introduces cozy, a tool for analyzing and visualizing differences between two versions of a software binary. The primary use case for cozy is validating "micropatches": small binary or assembly-level patches inserted into…
The surge in high-throughput omics data has reshaped the landscape of biological research, underlining the need for powerful, user-friendly data analysis and interpretation tools. This paper presents GenoCraft, a web-based comprehensive…
SimOmics is an R package designed to generate realistic, multivariate, and multi-omics synthetic datasets. It is intended for use in benchmarking, method development, and reproducibility in bioinformatics, particularly in the context of…
Most particle induced X-ray emission (PIXE) data analysis codes are not focused on handling multilayered samples. We have developed an open-source library called "LibCPIXE", for PIXE data analysis. It is written in standard C and implements…
Motivation: High-throughput omics technologies generate complex datasets with thousands of features that are quantified across multiple experimental conditions, but often suffer from incomplete measurements, missing values and individually…
We present PyMoosh, a Python-based simulation library designed to provide a comprehensive set of numerical tools allowing to compute essentially all optical characteristics of multilayered structures, ranging from reflectance and…
The rise of the programmable web offers new opportunities for the empirically driven social sciences. The access, compilation and preparation of data from the programmable web for statistical analysis can, however, involve substantial…
This article reports prototype web apps that use commodity, open-source technologies for augmented and virtual reality to provide immersive, interactive human-computer interfaces for chemistry, structural biology and related disciplines.…
The growing complexity of Cyber-Physical Systems (CPS), together with increasingly available parallelism provided by multi-core chips, fosters the parallelization of simulation. Simulation speed-ups are expected from co-simulation and…
Astrochemical modeling is needed for understanding the formation and evolution of interstellar molecules, and for extracting physical information from spectroscopic observations of interstellar clouds. The modeling usually involves handling…