Related papers: Chempl: a playable package for modeling interstell…
Chemistry plays a key role in many aspects of astrophysical fluids. Atoms and molecules are agents for heating and cooling, determine the ionization fraction, serve as observational tracers, and build the molecular foundation of life. We…
Astrochemical models are important tools to interpret observations of molecular and atomic species in different environments. However, these models are time-consuming, precluding a thorough exploration of the parameter space, leading to…
Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of intramolecular interactions while accounting for mixture…
For the first time, we report a unified microscopic-macroscopic Monte Carlo simulation of gas-grain chemistry in cold interstellar clouds in which both the gas-phase and the grain surface chemistry are simulated by a stochastic technique.…
Large language models (LLMs) are increasingly recognized as powerful tools for scientific discovery, particularly in molecular science. A fundamental requirement for these models is the ability to accurately understand molecular structures,…
Three dimensional models that account for chemistry are useful tools to predict the chemical composition of (exo)planet and brown dwarf atmospheres and interpret observations of future telescopes. Recent Juno observations of the NH3…
Atomized chemical knowledge, such as functional group information of molecules and reactions, plays a pivotal intermediate role in the reasoning process that connects molecular structures with their properties and reactivities. While large…
As large language models (LLMs) become increasingly embedded in software engineering workflows, a critical capability remains underexplored: generating correct code that enables cross-programming-language (CPL) interoperability. This skill…
We present cosmological hydrodynamical simulations of galaxy clusters aimed at studying the process of metal enrichment of the intra--cluster medium (ICM). These simulations have been performed by implementing a detailed model of chemical…
Graphs are central to the chemical sciences, providing a natural language to describe molecules, proteins, reactions, and industrial processes. They capture interactions and structures that underpin materials, biology, and medicine. This…
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from computational chemistry methods. However, achieving this…
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…
Modeling of turbulent combustion system requires modeling the underlying chemistry and the turbulent flow. Solving both systems simultaneously is computationally prohibitive. Instead, given the difference in scales at which the two…
The use of 3D hydrodynamical simulations of stellar surface convection for model atmospheres is computationally expensive. Although these models have been available for quite some time, their use is limited because of the lack of extensive…
The characterization of exoplanet requires reliable determination of the fundamental parameters of their host stars. Spectral fitting plays an important role in this process. For the majority of stellar parameters matching synthetic spectra…
The outflows of asymptotic giant branch (AGB) stars are rich astrochemical laboratories, hosting different chemical regimes: from non-equilibrium chemistry close to the star, to dust formation further out, and finally photochemistry in the…
Transient microstructure in the diffuse interstellar medium has been observed towards galactic and extragalactic sources for decades, usually in lines of atoms and ions, and, more recently, in molecular lines. Evidently, there is a…
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…
For modeling the spectra of exoplanets one must know their atmospheric composition. This is necessary because the abundance of molecules, atoms, ions and condensates is needed to construct the total cross-section for the interaction between…
We introduce ChemPro, a progressive benchmark with 4100 natural language question-answer pairs in Chemistry, across 4 coherent sections of difficulty designed to assess the proficiency of Large Language Models (LLMs) in a broad spectrum of…