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Current benchmarks for evaluating the reasoning capabilities of Large Language Models (LLMs) face significant limitations: task oversimplification, data contamination, and flawed evaluation items. These deficiencies necessitate more…
Protein-ligand binding affinity prediction is essential for drug discovery and toxicity assessment. While machine learning (ML) promises fast and accurate predictions, its progress is constrained by the availability of reliable data. In…
One of the few ways that we can understand the environment around dusty stars and how much material they contribute back to the Universe, is by fitting their brightness at different wavelengths with models that account for how the energy…
We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at \url{https://github.com/LCPQ/qcmath}. This…
eQuilibrator (equilibrator.weizmann.ac.il) is a calculator for biochemical equilibrium constants and Gibbs free energies, originally designed as a web-based interface. While the website now counts ${\sim}1000$ distinct monthly users, its…
Radiomics enables the extraction of quantitative biomarkers from medical images for precision modeling, but reproducibility and scalability remain limited due to heterogeneous software implementations and incomplete adherence to standards.…
Photons are the physical system of choice for performing experimental tests of the foundations of quantum mechanics. Furthermore, photonic quantum technology is a main player in the second quantum revolution, promising the development of…
We introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, fermionic encoding, ansatz…
partycls is a Python framework for cluster analysis of systems of interacting particles. By grouping particles that share similar structural or dynamical properties, partycls enables rapid and unsupervised exploration of the system's…
We introduce ASSIST, a software package for ephemeris-quality integrations of test particles. ASSIST is an extension of the REBOUND framework and makes use of its IAS15 integrator to integrate test particle trajectories in the field of the…
Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way. It is intended to help beginners rapidly develop web-based…
Bibliometric analysis is a critical tool for understanding the structure, dynamics, and impact of scientific research. Traditional methods often fall short in capturing the intricate relationships and evolving trends within scientific…
Numerical stability is a crucial requirement of reliable scientific computing. However, despite the pervasiveness of Python in data science, analyzing large Python programs remains challenging due to the lack of scalable numerical analysis…
The field of machine learning for drug discovery is witnessing an explosion of novel methods. These methods are often benchmarked on simple physicochemical properties such as solubility or general druglikeness, which can be readily…
Numerical simulations of Einstein's field equations provide unique insights into the physics of compact objects moving at relativistic speeds, and which are driven by strong gravitational interactions. Numerical relativity has played a key…
Modern time series analysis demands frameworks that are flexible, efficient, and extensible. However, many existing Python libraries exhibit limitations in modularity and in their native support for irregular, multi-source, or sparse data.…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…
Python has emerged as one of the most popular programming languages, extensively utilized in domains such as machine learning, data analysis, and web applications. Python's dynamic nature and extensive usage make it an attractive candidate…
We present celmech, an open-source Python package designed to facilitate a wide variety of celestial mechanics calculations. The package allows users to formulate and integrate equations of motion incorporating user-specified terms from the…
Quantum parameter estimation promises a high-precision measurement in theory, however, how to design the optimal scheme in a specific scenario, especially under a practical condition, is still a serious problem that needs to be solved case…