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Artificial intelligence is transforming molecular and materials science, but its growing computational and data demands raise critical sustainability challenges. In this Perspective, we examine resource considerations across the AI-driven…
Astrochemical modeling is needed for understanding the formation and evolution of interstellar molecules, and for extracting physical information from spectroscopic observations of interstellar clouds. The modeling usually involves handling…
Machine learning (ML) has become a standard tool for the exploration of chemical space. Much of the performance of such models depends on the chosen database for a given task. Here, this aspect is investigated for "chemical tasks" including…
Machine Learning algorithms are good tools for both classification and prediction purposes. These algorithms can further be used for scientific discoveries from the enormous data being collected in our era. We present ways of discovering…
Interstellar medium widely exists in the universe at multi-scales. In this study, we introduce the {\it Multi-scale Decomposition Reconstruction} method, an equation-based model designed to derive width maps of interstellar medium…
Clusters of galaxies are massive enough to be considered representative samples of the Universe, and to retain all of the heavy elements synthesized in their constituent stars. Since most of these metals reside in hot plasma, X-ray…
Star formation is a multi-scale problem, and only global simulations that account for the connection from the molecular cloud scale gas flow to the accreting protostar can reflect the observed complexity of protostellar systems.…
The Galaxy is in continuous elemental evolution. Since new elements produced by dying stars are delivered to the interstellar medium, the formation of new enerations of stars and planetary systems is influenced by this metal enrichment. We…
There is increasing adoption of artificial intelligence in drug discovery. However, existing studies use machine learning to mainly utilize the chemical structures of molecules but ignore the vast textual knowledge available in chemistry.…
Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. Especially, saturated, hydrogen-rich molecules are formed through surface chemistry.…
Topological phases of matter$\unicode{x2013}$comprising both insulators and semimetals$\unicode{x2013}$offer great potential for quantum applications, but identifying new candidates remains challenging due to expensive first-principles…
Stars form within molecular clouds but our understanding of this fundamental process remains hampered by the complexity of the physics that drives their evolution. We review our observational and theoretical knowledge of molecular clouds…
Spectral line surveys of the Taurus Molecular Cloud-1 (TMC-1) have led to the detection of more than 100 new molecular species, making it the most prolific source of interstellar molecular discoveries. These wide-band, high-sensitivity line…
Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…
Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling…
The use of machine learning is becoming ubiquitous in astronomy, but remains rare in the study of the atmospheres of exoplanets. Given the spectrum of an exoplanetary atmosphere, a multi-parameter space is swept through in real time to find…
The chemical composition of diffuse interstellar clouds is not fully established. They host an active chemistry despite their relatively low density and the ubiquitous presence of far-UV radiation. To further explore the chemical…
Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…
The high metallicity of the intra-cluster medium (ICM) is generally interpreted on the base of the galactic wind scenario for elliptical galaxies. In this framework, we develop a toy-model to follow the chemical evolution of the ICM,…
Context. The detection of NH2CH2CH2OH (ethanolamine) in molecular cloud G+0.693-0.027 adds an additional player to the prebiotic molecules discovered so far in the interstellar medium (ISM). As this molecule might be formed through…