Related papers: EZInput: A Cross-Environment Python Library for Ea…
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…
Jupyter notebooks allow to bundle executable code with its documentation and output in one interactive environment, and they represent a popular mechanism to document and share computational workflows, including for research publications.…
Automated debugging, long pursued in a variety of fields from software engineering to cybersecurity, requires a framework that offers the building blocks for a programmable debugging workflow. However, existing debuggers are primarily…
In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standard scikit-learn interface, allowing intuitive usage and easy…
Many kinds of Evolutionary Algorithms (EAs) have been described in the literature since the last 30 years. However, though most of them share a common structure, no existing software package allows the user to actually shift from one model…
We present Binaspect, an open-source Python library for binaural audio analysis, visualization, and feature generation. Binaspect generates interpretable "azimuth maps" by calculating modified interaural time and level difference…
We introduce AInsteinBench, a large-scale benchmark for evaluating whether large language model (LLM) agents can operate as scientific computing development agents within real research software ecosystems. Unlike existing scientific…
The increasing heterogeneity of high-performance computing (HPC) systems and the transition to exascale architectures require systematic and reproducible performance evaluation across diverse workloads. While continuous integration (CI)…
An increase in diverse technology stacks and third-party library usage has led developers to inevitably switch technologies. To assist these developers, maintainers have started to release their libraries to multiple technologies, i.e., a…
Meta-learning researchers face two fundamental issues in their empirical work: prototyping and reproducibility. Researchers are prone to make mistakes when prototyping new algorithms and tasks because modern meta-learning methods rely on…
Like other engineering disciplines, software engineering should also have principles to guide the construction of sustainable computer applications. Tangible properties include a) unlimited scalability, b) maximal reproducibility, and c)…
Scientific literature is growing exponentially, creating a critical bottleneck for researchers to efficiently synthesize knowledge. While general-purpose Large Language Models (LLMs) show potential in text processing, they often fail to…
Testing and evaluation of robotics systems is a difficult and oftentimes tedious task due to the systems' complexity and a lack of tools to conduct reproducible robotics experiments. Additionally, almost all available tools are either…
During the ESCAPE project, a pilot analysis facility was developed with a bottom-up approach, in collaboration with all the project partners. As a result, the CERN Virtual Research Environment (VRE) initiative proposes a workspace that…
Python is a popular programming language known for its flexibility, usability, readability, and focus on developer productivity. The quantum software community has adopted Python on a number of large-scale efforts due to these…
Simulation-driven development of intelligent machines benefits from artificial terrains with controllable, well-defined characteristics. However, most existing tools for terrain generation focus on artist-driven workflows and visual…
Combinatorial optimization problems are prevalent across a wide variety of domains. These problems are often nuanced, their optimal solutions might not be efficiently obtainable, and they may require lots of time and compute resources to…
In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea…
The Message Passing Interface (MPI) is the prevalent programming model used on today's supercomputers. Therefore, MPI library developers are looking for the best possible performance (shortest run-time) of individual MPI functions across…
Life sciences research depends heavily on open-source academic software, yet many tools remain underused due to practical barriers. These include installation requirements that hinder adoption and limited developer resources for software…