Interpreting 200 million mass spectra of small molecules using DreaMS neural network - webinar
You are cordially invited to attend a lecture from the series “Artificial Intelligence – New Horizons in Science,” which will take place on Friday, January 16, 2026, at 12:00 PM.
The lecture in English entitled “Interpreting 200 million mass spectra of small molecules using DreaMS neural network" will be delivered by Roman Bushuiev from the Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences in Prague and the Czech Technical University in Prague.
It is estimated that over 90% of small molecules from nature remain undiscovered, holding opportunities for progress in molecular biology, drug discovery, and environmental research. Meanwhile, public metabolomics repositories such as MassIVE GNPS contain millions of uncharacterized tandem mass spectra corresponding to these undiscovered compounds. Here, we introduce DreaMS—a large language model for interpreting tandem mass spectra of small molecules. Trained in a self-supervised way on spectra from MassIVE GNPS, DreaMS learns rich representations of underlying molecular structures. We use these representations to build the DreaMS Atlas: a molecular network of 200 million spectra that provides a new way to connect and analyze molecules across thousands of distinct scientific studies. We also show that DreaMS can be fine-tuned for virtually any mass spectrum interpretation task. For example, fine-tuning DreaMS to identify fluorinated compounds led to the discovery of a new class of plant fluorinated metabolites (at least 9 new structures) while previously only several relatively simple structures were known.
Roman Bushuiev
PhD student at the Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences in Prague and at the Czech Technical University in Prague, co-supervised by Dr. Tomáš Pluskal and Dr. Josef Sivic. His primary research interest lies in developing machine-learning methods for discovering new molecules from nature (e.g., potential medicines from plants).
Zoom Webinar Invitation
Topic: Interpreting 200 million mass spectra of small molecules using DreaMS neural network
Time: 16 sty 2026 12:00 Warszawa
Click the link below to join the webinar:
Meeting ID: 980 2694 0605