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We present a machine-learning workflow for the calculation of the infrared spectrum of molecules, and more generally of other temperature-dependent electronic observables. The main idea is to use the Jacobi-Legendre cluster expansion to…
A brief introduction and overview of the astrochemistry of dust, ice and gas and their interplay is presented, aimed at non-specialists. The importance of basic chemical physics studies of critical reactions is illustrated through a number…
Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…
The latest developments in astrochemistry have shown how some molecular species can be used as a tool to study the early stages of the solar-type star formation process. Among them, the more relevant species are the interstellar complex…
This paper presents the Learning the Universe Implicit Likelihood Inference (LtU-ILI) pipeline, a codebase for rapid, user-friendly, and cutting-edge machine learning (ML) inference in astrophysics and cosmology. The pipeline includes…
The interstellar medium (ISM) is a fundamental component of the Milky Way. Studying its chemical composition and the level of its chemical diversity gives us insight into the evolution of the Milky Way and the role of gas in the Galactic…
Interstellar space hosts nanometre- to micron-sized dust grains. The carbonaceous-rich component of these grain populations emits in infrared bands, observed remotely for decades with telescopes and satellites. They are a key ingredient of…
Stars are fossils that retain the history of their host galaxies. Elements heavier than helium are created inside stars and are ejected when they die. From the spatial distribution of elements in galaxies, it is therefore possible to…
Advances in infrared and submillimeter technology have allowed for detailed observations of the molecular content of the planet-forming regions of protoplanetary disks. In particular, disks around solar-type stars now have growing molecular…
Bipolar outflows constitute some of the best laboratories to study shock chemistry in the interstellar medium. A number of molecular species have their abundance enhanced by several orders of magnitude in the outflow gas, likely as a…
My thesis work aims to study the inter-relation between various physical and chemical conditions in a wide range of astrophysical environments. Our studied regions range from the super-hot regions (i.e., nebular, photon-dominated, or…
To date, 241 individual molecular species, comprised of 19 different elements, have been detected in the interstellar and circumstellar medium by astronomical observations. These molecules range in size from two atoms to seventy, and have…
It is long debated if pre-biotic molecules are indeed present in the interstellar medium. Despite substantial works pointing to their existence, pre-biotic molecules are yet to be discovered with a complete confidence. In this paper, our…
Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a…
The role of hydrodynamic mixing in astrophysics is reviewed, emphasizing connections with laser physics experiments and inertial confinement fusion (ICF). Computer technology now allows two dimensional (2D) simulations, with complex…
We apply machine learning techniques in an attempt to predict and classify stellar properties from noisy and sparse time series data. We preprocessed over 94 GB of Kepler light curves from MAST to classify according to ten distinct physical…
Machine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the compound-to-property prediction paradigm into…
Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…
Episodic accretion in protostars leads to luminosity outbursts that end up heating their surroundings. This rise in temperature pushes the snow lines back, enabling the desorption of chemical species from dust grain surfaces, which may…
The multi-messenger exploration of dark matter and physics beyond the Standard Model has emerged as a central direction in modern astro-particle physics, particularly following the discovery of gravitational waves. In this work, we present…