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The Sloan Digital Sky Survey has recently initiated its 5th survey generation (SDSS-V), with a central focus on stellar spectroscopy. In particular, SDSS-V Milky Way Mapper program will deliver multi-epoch optical and near-infrared spectra…
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…
We introduce the STAR-MELT Python package that we developed to facilitate the analysis of time-resolved emission line spectroscopy of young stellar objects. STAR-MELT automatically extracts, identifies and fits emission lines. We summarise…
Multimodal density estimation is a fundamental problem in scientific computing. Determining the number of modes in a distribution is a core numerical challenge with applications across ecology, economics, genomics, and astronomy. While the…
We investigate star-galaxy classification for astronomical surveys in the context of four methods enabling the interpretation of black-box machine learning systems. The first is outputting and exploring the decision boundaries as given by…
Upcoming large-scale spectroscopic surveys such as WEAVE and 4MOST will provide thousands of spectra of massive stars, which need to be analysed in an efficient and homogeneous way. Studies on massive stars are usually based on samples of a…
In this series of papers, we employ several machine learning (ML) methods to classify the point-like sources from the miniJPAS catalogue, and identify quasar candidates. Since no representative sample of spectroscopically confirmed sources…
We investigate the application of neural networks to the automation of MK spectral classification. The data set for this project consists of a set of over 5000 optical (3800-5200 AA) spectra obtained from objective prism plates from the…
Summary: Coarse-grained normal mode analysis (NMA) is a fast computational technique to study the dynamics of biomolecules. Here we present the Najmanovich Research Group Toolkit for Elastic Networks (NRGTEN). NRGTEN is a Python toolkit…
Neural Machine Translation (NMT) is widely applied in software engineering tasks. The effectiveness of NMT for code retrieval relies on the ability to learn from the sequence of tokens in the source language to the sequence of tokens in the…
Accurately determining resonance frequencies and quality factors (Q) is crucial in accelerator physics and radiofrequency engineering, as these factors have direct impacts on system design, operational stability, and research results. The…
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…
Additive models offer accurate and interpretable predictions for tabular data, a critical tool for statistical modeling. Recent advances in Neural Additive Models (NAMs) allow these models to handle complex machine learning tasks, including…
The increasing importance of Computational Science and Engineering has highlighted the need for high-quality scientific software. However, research software development is often hindered by limited funding, time, staffing, and technical…
In this paper we describe the FIT\textit{spec} code, a data mining tool for the automatic fitting of synthetic stellar spectra. The program uses a database of 27\,000 {\sc cmfgen} models of stellar atmospheres arranged in a six-dimensional…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…
In response to a concerning trend of selectively emphasizing metrics in medical image segmentation (MIS) studies, we introduce \texttt{seg-metrics}, an open-source Python package for standardized MIS model evaluation. Unlike existing…
This paper presents hep-aid, a modular Python library conceived for utilising, implementing, and developing parameter scan algorithms. Originally devised for sample-efficient, multi-objective active search approaches in computationally…
Raman spectroscopy is a non-destructive and label-free chemical analysis technique, which plays a key role in the analysis and discovery cycle of various branches of science. Nonetheless, progress in Raman spectroscopic analysis is still…
In this paper we present MLaut (Machine Learning AUtomation Toolbox) for the python data science ecosystem. MLaut automates large-scale evaluation and benchmarking of machine learning algorithms on a large number of datasets. MLaut provides…