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SUMMARY:Interpreting 200 million mass spectra of small molecules using Dre
 aMS neural network
DTSTART:20261020T151500
DTEND:20261020T161500
DTSTAMP:20261019T224031Z
UID:0e08a165af0734f68b962403a7b2ba218823e92e0eda8f6b27e81f86
CATEGORIES:Conferences - Seminars
DESCRIPTION:Roman Bushuiev is a final-year PhD student at IOCB Prague and 
 the Czech Technical University\, co-supervised by Dr. Tomáš Pluskal and 
 Dr. Josef Sivic\, and currently interning at Google DeepMind. His research
  applies machine learning to natural product discovery\, with a particular
  emphasis on interpreting small-molecule mass spectrometry data\, where he
  leads the DreaMS and MassSpecGym projects. He also develops machine learn
 ing approaches for protein science\, including protein engineering and fun
 ction prediction.\nIt is estimated that over 90% of small molecules from n
 ature remain undiscovered\, holding opportunities for progress in molecula
 r biology\, drug discovery\, and environmental research. Meanwhile\, publi
 c metabolomics repositories such as MassIVE GNPS contain millions of uncha
 racterized tandem mass spectra corresponding to these undiscovered compoun
 ds. Here\, we introduce DreaMS—a large language model for interpreting t
 andem mass spectra of small molecules. Trained in a self-supervised way on
  spectra from MassIVE GNPS\, DreaMS learns rich representations of underly
 ing 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 identif
 y fluorinated compounds led to the discovery of a new class of plant fluor
 inated metabolites (at least 9 new structures) while previously only sever
 al relatively simple structures were known.
LOCATION:https://epfl.zoom.us/j/68447908297?pwd=OU5JUGJUSUhZc0ZNYjQ2WENvYI
 NRdz09
STATUS:CONFIRMED
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