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Compound identification and structure annotation from mass spectra is a well-established task widely applied in drug detection, criminal forensics, small molecule biomarker discovery and chemical engineering. We propose SpecTUS: Spectral…
Absorption-line spectroscopy is a powerful tool used to estimate element abundances in the nearby as well as distant universe. The accuracy of the abundances thus derived is, naturally, limited by the accuracy of the atomic data assumed for…
Molecular function is largely determined by structure. Accurately aligning molecular structure with natural language is therefore essential for enabling large language models (LLMs) to reason about downstream chemical tasks. However, the…
Linear mixture models have proven very useful in a plethora of applications, e.g., topic modeling, clustering, and source separation. As a critical aspect of the linear mixture models, identifiability of the model parameters is…
The rapid advent of machine learning (ML) and artificial intelligence (AI) has catalyzed major transformations in chemistry, yet the application of these methods to spectroscopic and spectrometric data, referred to as Spectroscopy Machine…
In order to develop a pipeline for automated classification of stars to be observed by the TAUVEX ultraviolet space Telescope, we employ an artificial neural network (ANN) technique for classifying stars by using synthetic spectra in the UV…
Emission-line regions are key to understanding the properties of galaxies, as they trace the exchange of matter and energy between stars and the interstellar medium (ISM). In nearby galaxies, individual nebulae can be identified as HII…
Improving the detailed understanding of the underlying properties and functions of biomolecules has recently attracted growing interest, enabled by the possibility of real-space imaging of single, intact macromolecules using Scanning…
During the next decade a tremendous advance will take place in instrumentation for spectroscopy of the interstellar medium. Major new facilities (ALMA, SOFIA, APEX, LMT, Herschel and others) will be constructed and commissioned, so that the…
We present MARFA (Molecular atmospheric Absorption with Rapid and Flexible Analysis) -- an open-source line-by-line tool for calculating absorption coefficients and cross-sections in planetary atmospheres, particularly under conditions of…
In the first paper of this series (Rhea et al. 2020), we demonstrated that neural networks can robustly and efficiently estimate kinematic parameters for optical emission-line spectra taken by SITELLE at the Canada-France-Hawaii Telescope.…
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…
Line-intensity mapping (LIM) is an emerging observational technique that is used to observe the universe on large scales at low resolution through spectral line emission. Stacking analyses coadd cutouts of LIM data on positions of known…
Analyses of stellar spectra often begin with the determination of a number of parameters that define a model atmosphere. This work presents a prototype for an automated spectral classification system that uses a 15 nm-wide region around…
Line intensity mapping (LIM) is a promising tool to efficiently probe the three-dimensional large-scale structure by mapping the aggregate emission of a spectral line from all sources that trace the matter density field. Spectral lines from…
The Atacama Large Millimeter/Submillimeter Array (ALMA) in the sub-millimeter and the James Webb Space Telescope (JWST) in the infrared have achieved robust spectroscopic detections of emission lines from the interstellar medium (ISM) in…
Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current methods. Existing molecular property…
We present an interactive IDL program for viewing and analyzing astronomical spectra in the context of modern imaging surveys. SpecPro's interactive design lets the user simultaneously view spectroscopic, photometric, and imaging data,…
Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key…
Over the past five decades, radio astronomy has shown that molecular complexity is a natural outcome of interstellar chemistry, in particular in star forming regions. However, the pathways that lead to the formation of complex molecules are…