A Large Language Model–Powered Map of Metabolomics Research

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Abstract
We present a comprehensive map of the metabolomics research landscape, synthesizing insights from over 80,000 publications. Using PubMedBERT, we transformed abstracts into 768-dimensional embeddings that capture the nuanced thematic structure of the field. Dimensionality reduction with t-SNE revealed distinct clusters corresponding to key domains, such as analytical chemistry, plant biology, pharmacology, and clinical diagnostics. In addition, a neural topic modeling pipeline refined with GPT-4o mini reclassified the corpus into 20 distinct topics─ranging from "Plant Stress Response Mechanisms" and "NMR Spectroscopy Innovations" to "COVID-19 Metabolomic and Immune Responses." Temporal analyses further highlight trends including the rise of deep learning methods post-2015 and a continued focus on biomarker discovery. Integration of metadata such as publication statistics and sample sizes provides additional context to these evolving research dynamics. An interactive web application (https://metascape.streamlit.app/) enables the dynamic exploration of these insights. Overall, this study offers a robust framework for literature synthesis that empowers researchers, clinicians, and policymakers to identify emerging research trajectories and address critical challenges in metabolomics while also sharing our perspectives on key trends shaping the field.
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Funding Information
  • National Cancer Institute (1R01CA218664, 5R61CA281667)
  • National Institute of Diabetes and Digestive and Kidney Diseases (R01DK132369, U01DK134191)
  • Division of Engineering Education and Centers (EEC-1648035)

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