Related papers: Chempl: a playable package for modeling interstell…
Large Language Models (LLMs) have significantly transformed our daily life and established a new paradigm in natural language processing (NLP). However, the predominant pretraining of LLMs on extensive web-based texts remains insufficient…
Chemists now routinely use software as part of their work. For example, virtual chemistry allows chemical reactions to be simulated. In particular, a selection of software is available for the visualisation of complex 3-dimensional…
We have studied gas-grain chemical models of interstellar clouds to search for nonlinear dynamical evolution. A prescription is given for producing oscillatory solutions when a bistable solution exists in the gas-phase chemistry and we…
Astronomy and cosmology have embraced the internet. We routinely and successfully use the internet as a repository for sharing code, publications and information, and as a computational resource. However the interactive nature of the web,…
Context. An increasing number of high-resolution stellar spectra is available today thanks to many past and ongoing extensive spectroscopic surveys. Consequently, the scientific community needs automatic procedures to derive atmospheric…
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…
Deep learning, a subfield of machine learning, has gained importance in various application areas in recent years. Its growing popularity has led it to enter the natural sciences as well. This has created the need for molecular…
Computational approaches to exploring "chemical universes", i.e., very large sets, potentially infinite sets of compounds that can be constructed by a prescribed collection of reaction mechanisms, in practice suffer from a combinatorial…
Dust grains play a central role in the physics and chemistry of cosmic environments. They influence the optical and thermal properties of the medium due to their interaction with stellar radiation; provide surfaces for the chemical…
Background In analytical chemistry, spatial information about materials is commonly captured through imaging techniques, such as traditional color cameras or with advanced hyperspectral cameras and microscopes. However, efficiently…
Predictions of astrochemical models depend strongly on the reaction rate coefficients used in the simulations. We reviewed a number of key reactions for the chemistry of nitrogen-bearing species in the dense interstellar medium and proposed…
We present a modified TREESPH code to model galaxies in 3d. The model includes a multi-phase description of the interstellar medium which combines two numerical techniques. A diffuse warm/hot gas phase is modelled by SPH while a sticky…
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major…
Text-based representations of chemicals and proteins can be thought of as unstructured languages codified by humans to describe domain-specific knowledge. Advances in natural language processing (NLP) methodologies in the processing of…
Interstellar space is filled with a dilute mixture of charged particles, atoms, molecules and dust grains, called the interstellar medium (ISM). Understanding its physical properties and dynamical behavior is of pivotal importance to many…
In this review I give a summary of the state-of-the-art for what concerns the chemo-dynamical numerical modelling of galaxies in general and of dwarf galaxies in particular. In particular, I focus my attention on (i) initial conditions;…
Interstellar molecules, which play an important role in astrochemistry, are identified using observed spectral lines. Despite the advent of spectral analysis tools in the past decade, the identification of spectral lines remains a tedious…
Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only a limited systematic understanding of the…
Determining the atomic and molecular content of the interstellar medium (ISM) as a function of environmental parameters is of fundamental importance to understand the star-formation process across the epochs. Although there exist various…
Chemistry plays a crucial role in many domains, such as drug discovery and material science. While large language models (LLMs) such as GPT-4 exhibit remarkable capabilities on natural language processing tasks, existing research indicates…