Related papers: SIMBA: A Python-based single-point astrochemical s…
We introduce a new chemical enrichment and stellar feedback model into GIZMO, using the SIMBA sub-grid models as a base. Based on the state-of-the-art chemical evolution model of Kobayashi et al., SIMBA-C tracks 34 elements from…
Atomic-level simulations are widely used to study biomolecules and their dynamics. A common goal in such studies is to compare simulations of a molecular system under several conditions -- for example, with various mutations or bound…
Microkinetic models are key for evaluating industrial processes' efficiency and chemicals' environmental impact. Manual construction of these models is difficult and time-consuming, prompting a shift to automated methods. This study…
We employ the SIMBA-C cosmological simulation to study the impact of its upgraded chemical enrichment model (Chem5) on the distribution of metals in the intragroup medium (IGrM). We investigate the projected X-ray emission-weighted…
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of…
Elemental abundances of stars are the result of the complex enrichment history of their galaxy. Interpretation of observed abundances requires flexible modeling tools to explore and quantify the information about Galactic chemical evolution…
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…
Upcoming facilities such as the Herschel Space Observatory or ALMA will deliver a wealth of molecular line observations of young stellar objects (YSOs). Based on line fluxes, chemical abundances can then be estimated by radiative transfer…
With the advent of large spectroscopic surveys the amount of high quality chemo-dynamical data in the Milky Way (MW) increased tremendously. Accurately and correctly capturing and explaining the detailed features in the high-quality…
Accurate chemical kinetics modeling is essential for combustion simulations, as it governs the evolution of complex reaction pathways and thermochemical states. In this work, we introduce Kinetic-Mamba, a Mamba-based neural operator…
In this article, we present Gammapy, an open-source Python package for the analysis of astronomical $\gamma$-ray data, and illustrate the functionalities of its first long-term-support release, version 1.0. Built on the modern Python…
Analysis of emission lines in gaseous nebulae yields direct measures of physical conditions and chemical abundances and is the cornerstone of nebular astrophysics. Although the physical problem is conceptually simple, its practical…
Predictive simulations and experimental design involving extreme aero-chemo-thermo-mechanical regimes require high-fidelity material representation across diverse physical states. However, data for metals, polymers, and propellants,…
Ion Beam Analysis (IBA) comprises a set of analytical techniques suited for material analysis, many of which are rather closely related. Self-consistent analysis of several IBA techniques takes advantage of this close relationship to…
As camera pixel arrays have grown larger and faster, and optical microscopy techniques ever more refined, there has been an explosion in the quantity of data acquired during routine light microcopy. At the single-molecule level, analysis…
The Active Matter Evaluation Package (AMEP) is a Python library for analyzing simulation data of particle-based and continuum simulations. It provides a powerful and simple interface for handling large data sets and for calculating and…
This manuscript details and extends the SIMBa toolbox (System Identification Methods leveraging Backpropagation) presented in previous work, which uses well-established Machine Learning tools for discrete-time linear multi-step-ahead…
Modern language models are evaluated on large benchmarks, which are difficult to make sense of, especially for model selection. Looking at the raw evaluation numbers themselves using a model-centric lens, we propose SimBA, a three phase…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
Accurate simulations of combustion phenomena require the use of detailed chemical kinetics in order to capture limit phenomena such as ignition and extinction as well as predict pollutant formation. However, the chemical kinetic models for…