josiehong/awesome-smallmol-massspec-ml
Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods
This resource helps analytical chemists, metabolomics researchers, and biochemists stay updated on the latest machine learning methods applied to small molecule mass spectrometry. It provides a curated list of research papers and codebases, along with comprehensive databases for molecular properties, mass spectrometry, retention time, and collision cross section data. The goal is to inform practitioners about advanced computational techniques for interpreting mass spectra and predicting molecular characteristics.
Use this if you are a scientist working with small molecule mass spectrometry and want to explore how machine learning can enhance your data analysis, property predictions, or compound identification.
Not ideal if you are looking for a ready-to-use software tool or a step-by-step tutorial for implementing machine learning, as this is primarily a curated list of research and resources.
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MIT
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Last pushed
Jan 18, 2026
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