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We present and test chemical models for three-dimensional hydrodynamical simulations of galaxies. We explore the effect of changing key parameters such as metallicity, radiation and non-equilibrium versus equilibrium metal cooling…
Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and…
Protein language models (PLMs) have shown promise in improving the understanding of protein sequences, contributing to advances in areas such as function prediction and protein engineering. However, training these models from scratch…
We present a new chemodynamical code - Ramses-CH - for use in simulating the self-consistent evolution of chemical and hydrodynamical properties of galaxies within a fully cosmological framework. We build upon the adaptive mesh refinement…
Chemical reactions on dust grains are of crucial importance in interstellar chemistry because they produce molecular hydrogen and various organic molecules. Due to the submicron size of the grains and the low flux, the surface populations…
This paper provides a simulated laboratory for making use of Reinforcement Learning (RL) for chemical discovery. Since RL is fairly data intensive, training agents `on-the-fly' by taking actions in the real world is infeasible and possibly…
This paper presents a review of ideas that interconnect Astrochemistry and Galactic Dynamics. Since these two areas are vast and not recent, each one has already been covered separately by several reviews. After a general historical…
The advent of simulation engines has revolutionized learning and operational efficiency for robots, offering cost-effective and swift pipelines. However, the lack of a universal simulation platform tailored for chemical scenarios impedes…
We develop a model to implement metal enrichment in a cosmological context based on the hydrodynamical AP3MSPH code described by Tissera, Lambas and Abadi (1997).The star formation model is based on the Schmidt law and has been modified in…
Rapid developments of AI tools are expected to offer unprecedented assistance to the research of natural science including chemistry. However, neither existing unimodal task-specific specialist models nor emerging general large multimodal…
Astrochemistry is a discipline that studies physico-chemical processes in astrophysical environments. Such environments are characterized by conditions that are substantially different from those existing in usual chemical laboratories.…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
We present celmech, an open-source Python package designed to facilitate a wide variety of celestial mechanics calculations. The package allows users to formulate and integrate equations of motion incorporating user-specified terms from the…
A novel framework for designing the molecular structure of chemical compounds with a desired chemical property has recently been proposed. The framework infers a desired chemical graph by solving a mixed integer linear program (MILP) that…
One of the key requirements for incorporating machine learning into the drug discovery process is complete reproducibility and traceability of the model building and evaluation process. With this in mind, we have developed an end-to-end…
Although large language models (LLMs) have significant potential to advance chemical discovery, current LLMs lack core chemical knowledge, produce unreliable reasoning trajectories, and exhibit suboptimal performance across diverse chemical…
[Abridged] This review paper discussed which chemical effects may be at play in a planet-forming disk midplane, which effects are relevant under different conditions, and which tools are available for modelling chemical kinetics in a disk…
This paper introduces ChemGen, a software package that uses code generation to integrate multispecies thermodynamics and chemical kinetics into C+-based computational physics codes. ChemGen aims to make chemical kinetics more accessible in…
We are on the verge of a revolutionary era in space exploration, thanks to advancements in telescopes such as the James Webb Space Telescope (\textit{JWST}). High-resolution, high signal-to-noise spectra from exoplanet and brown dwarf…
Physicochemical models can be powerful tools to trace the chemical evolution of a protostellar system and allow to constrain its physical conditions at formation. The aim of this work is to assess whether source-tailored modelling is needed…