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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…
Numpy and SciPy are program libraries for the Python scripting language, which apply to a large spectrum of numerical and scientific computing tasks. The Sage project provides a multiplatform software environment which enables one to use,…
Effective communication within universities is crucial for addressing the diverse information needs of students, alumni, and external stakeholders. However, existing chatbot systems often fail to deliver accurate, context-specific…
The evolution of architectures, programming models, and algorithms is driving communication towards greater asynchrony and concurrency, usually in multithreaded environments. We present LCI, a communication library designed for efficient…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…
Data pre-processing is a fundamental component in any data-driven application. With the increasing complexity of data processing operations and volume of data, Cylon, a distributed dataframe system, is developed to facilitate data…
Where Prolog is commonly seen as a component in a Web application that is either embedded or communicates using a proprietary protocol, we propose an architecture where Prolog communicates to other components in a Web application using the…
This paper proposes a non-intrusive, declarative, dynamic and transparent system called `HiQ` to track Python program runtime information without compromising on the run-time system performance and losing insight. HiQ can be used for…
Algorithmic fairness has received considerable attention due to the failures of various predictive AI systems that have been found to be unfairly biased against subgroups of the population. Many approaches have been proposed to mitigate…
To enhance system performance of future heterogeneous wireless networks the co-design of PHY, MAC, and higher layer protocols is inevitable. In this work, we present WiSCoP - a novel embedded platform for experimentation, prototyping and…
Laboratory research is a complex, collaborative process that involves several stages, including hypothesis formulation, experimental design, data generation and analysis, and manuscript writing. Although reproducibility and data sharing are…
CapyMOA is an open-source Python library for efficient machine learning on data streams and online continual learning. It provides a structured framework for real-time learning, supporting adaptive models that evolve over time. CapyMOA's…
The connect-fill-run workflow paradigm, widely adopted in mature software engineering, accelerates collaborative development. However, computational chemistry, computational materials science, and computational biology face persistent…
QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a modular design that facilitates…
NIFTY, "Numerical Information Field Theory", is a software package designed to enable the development of signal inference algorithms that operate regardless of the underlying spatial grid and its resolution. Its object-oriented framework is…
GitHub is the most popular social coding platform and widely used by developers and organizations to host their open-source projects around the world. Besides that, the platform has a web API that allow developers collect information from…
Mayavi is an open-source, general-purpose, 3D scientific visualization package. It seeks to provide easy and interactive tools for data visualization that fit with the scientific user's workflow. For this purpose, Mayavi provides several…
Existing Python libraries and tools lack the ability to efficiently compute statistical test results for large datasets in the presence of missing values. This presents an issue as soon as constraints on runtime and memory availability…
The principles of automation and innovation serve as foundational elements for advancement in contemporary science and technology. Here, we introduce Pygen, an automation platform designed to empower researchers, technologists, and…
The amazing advances being made in the fields of machine and deep learning are a highlight of the Big Data era for both enterprise and research communities. Modern applications require resources beyond a single node's ability to provide.…