Researchers discover unknown molecules with the help of AI

Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS

Characterizing biological and environmental samples at a molecular level primarily uses tandem mass spectroscopy (MS/MS), yet the interpretation of tandem mass spectra from untargeted metabolomics experiments remains a challenge. Existing computational methods for predictions from mass spectra rely on limited spectral libraries and on hard-coded human expertise. Here we introduce a transformer-based neural network pre-trained in a self-supervise…

Researchers discover unknown molecules with the help of AI

Researchers have developed a machine learning model called DreaMS, which significantly accelerates the analysis of previously unknown molecules. The study is published in Nature Biotechnology.

A new machine learning model called DreaMS significantly accelerates the analysis of previously unknown molecules, according to research published in Nature Biotechnology.