Authors: Guangping Li | Junzhi Wang | Zhao Wang
Source: Chinese Science Bulletin (Chinese Version) (article, 2025-03-25)
Field: Materials Science — Materials Chemistry

Applications of machine learning in astrochemistry <sec><p indent="0mm">Astrochemistry, a multidisciplinary field that bridges astronomy and chemistry, seeks to understand the properties and distribution of molecules throughout the universe. Recent advances in machine learning (ML) have played a crucial role in accelerating progress in this field, particularly by enhancing the precision and efficiency of spectroscopic analyses and aiding in the identification and characterization of molecules in interstellar space. In particular, deep learning techniques have proven effective at extracting critical information from complex observational data, allowing for the prediction of chemical parameters and reaction pathways in astrophysical environments. These tools are invaluable for studying the formation and evolution of molecules under varying interstellar conditions. </sec><sec> This progress reports on key applications of ML in astrochemistry, emphasizing several innovative developments, including the introduction of ML algorithms and the improvement of existing models. These advancements have significantly improved our understanding of the molecular composition of the universe and provided fresh perspectives on long-standing questions in astrochemistry. A central focus is on how ML is being applied to address core issues, such as the interactions between interstellar molecules, dust, and radiation, as well as the chemical evolution occurring in star-forming regions and molecular clouds. </sec><sec> The progress of ML in astrochemistry is closely tied to advancements in observational instruments, such as the IRAM 30-meter telescope and the Atacama large millimeter/submillimeter array. These instruments have greatly enhanced the resolution and sensitivity of spectroscopic measurements, leading to the discovery of over 300 interstellar molecules. However, the sheer volume of data generated by modern observations presents challenges in data processing and analysis. ML has become an essential tool in addressing the so-called “data explosion”, particularly through supervised learning methods like classification and regression. These techniques enable astronomers to classify celestial bodies and predict the chemical composition or evolutionary history of interstellar matter, offering valuable insights into the chemical processes involved in star formation. </sec><sec> ML applications in astrochemistry began to gain traction in the 2010s. Initial efforts focused on studying molecular cloud properties, using techniques such as Bayesian inference and neural networks to estimate parameters like gas density and cosmic ray ionization rates. More recent work has employed deep learning algorithms to model chemical evolution and predict molecular abundances in complex interstellar environments. However, the reliability of these models remains a subject of debate, as the quality of training data and the assumptions underlying the algorithms can influence their results. This highlights the need for robust validation methods. A key challenge moving forward will be balancing data-driven approaches with traditional theoretical modeling, ensuring that ML complements rather than replaces conventional methods. Achieving this balance is essential for overcoming the limitations of purely data-driven models and ensuring that they accurately reflect the underlying physical processes. </sec><sec> Despite the promise of ML in astrochemistry, several challenges persist. A major concern is the dependence of ML models on the quality of the training data. Poorly curated or biased datasets can lead to inaccurate or misleading outcomes, particularly when models are applied outside the scope of their training. Additionally, deep learning models are often criticized for their “black-box” nature, which makes it difficult to interpret the underlying physics driving their predictions. This lack of interpretability can hinder scientific progress. As a result, there is growing interest in developing interpretable ML models for astrophysical applications. Furthermore, integrating ML with physical principles, such as through physics-informed neural networks, offers a promising direction for future research. With continued advancements, ML is poised to play a transformative role in enhancing our understanding of the molecular universe. </sec> Medicine Machine Learning in Materials Science ; Astrophysics and Star Formation Studies ; Gaussian Processes and Bayesian Inference