Related papers: Chempl: a playable package for modeling interstell…
Characterizing exoplanetary atmospheres via Bayesian retrievals requires assuming some chemistry model, such as thermochemical equilibrium or parameterized abundances. The higher-resolution data offered by upcoming telescopes enables more…
Understanding the chemical evolution in star-forming cores is a necessary pre-condition to correctly assess physical conditions when using molecular emission. We follow the evolution of chemistry and molecular line profiles through the…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
In 1986 Alex Dalgarno published a paper entitled "Is Interstellar Chemistry Useful?" By the middle 1970s, and perhaps even earlier, Alex had hoped that astronomical molecules would prove to: possess significant diagnostic utility; control…
Aims. With the large amount of molecular emission data from (sub)millimeter observatories and incoming James Webb Space Telescope infrared spectroscopy, access to fast forward models of the chemical composition of protoplanetary disks is of…
We develop a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications on natural systems, like silicate and oxide melts,…
Average-atom models are an important tool in studying matter under extreme conditions, such as those conditions experienced in planetary cores, brown and white dwarfs, and during inertial confinement fusion. In the right context,…
Chemellia is an open-source framework for atomistic machine learning in the Julia programming language. The framework takes advantage of Julia's high speed as well as the ability to share and reuse code and interfaces through the paradigm…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
This work introduces SwarmRL, a Python package designed to study intelligent active particles. SwarmRL provides an easy-to-use interface for developing models to control microscopic colloids using classical control and deep reinforcement…
The chemistry of an astrophysical environment is closely coupled to its dynamics, the latter often found to be complex. Hence, to properly model these environments a 3D context is necessary. However, solving chemical kinetics within a 3D…
Multimodal Large Language Models (MLLMs) have seen growing adoption across various scientific disciplines. These advancements encourage the investigation of molecule-text modeling within synthetic chemistry, a field dedicated to designing…
In the real world, a molecule is a 3D geometric structure. Compared to 1D SMILES sequences and 2D molecular graphs, 3D molecules represent the most informative molecular modality. Despite the rapid progress of autoregressive-based language…
Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…
Astrochemistry is a well-established multidisciplinary field devoted to study molecules in space. While most astrochemists are oriented to observe molecules in the gas phase and reproduce their abundances by modeling the physical conditions…
The rapid growth in scale and complexity of both computational and observational astrophysics over the past decade necessitates efficient and intuitive methods for examining and visualizing large datasets. Here, I present {\it AstroBlend},…
Recent advancements in language models have started a new era of superior information retrieval and content generation, with embedding models playing an important role in optimizing data representation efficiency and performance. While…
In recent years, Large Language Models (LLMs) have achieved significant success in natural language processing (NLP) and various interdisciplinary areas. However, applying LLMs to chemistry is a complex task that requires specialized domain…
In this paper we emphasize the close connection between the chemical and spectrophotometric evolution of stellar systems: Chemical yields from stars correspond to a precise fraction of their emitted light. We translate this concept…
The increasing number of observations towards different environments in the Milky Way, as well as theoretical and experimental works, are improving our knowledge of the astrochemical processes in the interstellar medium (ISM). In this…