Related papers: atoMEC: An open-source average-atom Python code
In biomolecular systems (especially all-atom models) with many degrees of freedom such as proteins and nucleic acids, there exist an astronomically large number of local-minimum-energy states. Conventional simulations in the canonical…
With the launch of the James Webb Space Telescope, we are firmly in the era of exoplanet atmosphere characterization. Understanding exoplanet spectra requires atmospheric chemical and climate models that span the diversity of planetary…
Particle-Mesh (PM) codes are still very useful tools for testing predictions of cosmological models in cases when extra high resolution is not very important. We release for public use a cosmological PM N-body code. We provide a complete…
Large Language Models (LLMs) have become a popular choice for many Natural Language Processing (NLP) tasks due to their versatility and ability to produce high-quality results. Specifically, they are increasingly used for automatic code…
Scanning tunneling and atomic force microscopies (STM/nc-AFM) are rapidly progressing to offer unprecedented spatial resolution of a diverse array of chemical species. In particular, they are employed to characterize on-surface chemical…
Atmospheric studies of exoplanets and brown dwarfs are a cutting-edge and rapidly evolving area of astrophysics research. Calculating models of exoplanet or brown dwarf spectra requires knowledge of the wavelength-dependent absorption of…
Driven by the unprecedented computational power available to scientific research, the use of computers in solid-state physics, chemistry and materials science has been on a continuous rise. This review focuses on the software used for the…
Anomaly detectors are widely used in industrial manufacturing to detect and localize unknown defects in query images. These detectors are trained on anomaly-free samples and have successfully distinguished anomalies from most normal…
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…
We introduce a stable, well tested Python implementation of the affine-invariant ensemble sampler for Markov chain Monte Carlo (MCMC) proposed by Goodman & Weare (2010). The code is open source and has already been used in several published…
Model merging aims to combine multiple task-specific expert models into a single model while preserving generalization across diverse tasks. However, interference among experts, especially when they are trained on different objectives,…
We present an expository overview of technical and cultural challenges to the development and adoption of automation at various stages in the data science prediction lifecycle, restricting focus to supervised learning with structured…
We present ATOMIC, an atlas of everyday commonsense reasoning, organized through 877k textual descriptions of inferential knowledge. Compared to existing resources that center around taxonomic knowledge, ATOMIC focuses on inferential…
Background: As traditional coding tasks in education become increasingly vulnerable to the use of Generative AI, there is a critical need for authentic, project-based assessments that evaluate students' scientific inquiry. To address this…
This paper introduces Mov-Avg, the Python software package for time series analysis that requires little computer programming experience from the user. The package allows the identification of trends, patterns, and the prediction of future…
Currently, data-intensive scientific applications require vast amounts of compute resources to deliver world-leading science. The climate emergency has made it clear that unlimited use of resources (e.g., energy) for scientific discovery is…
Recent improvements in the predictive quality of natural language processing systems are often dependent on a substantial increase in the number of model parameters. This has led to various attempts of compressing such models, but existing…
Average atom models are widely used to make equation of state tables and for calculating other properties of materials over a wide range of conditions, from zero temperature isolated atom to fully ionized free electron gases. The numerical…
Control system middle layers act as a co-ordination and communication bridge between end users, including operators, system experts, scientists, and experimental users, and the low-level control system interface. This article describes a…
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…