Magdalena Lederbauer

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I am a visiting machine learning scientist in chemistry at Entalpic and an incoming PhD student at MIT (CSE-ChemE, Chemical Engineering and Computing). Previously, I did my master’s at ETH Zurich with a focus on machine learning, spectroscopy and catalysis. I am interested in solving problems in chemistry – in particular, structure elucidation and catalysis – using state-of-the-art data-driven methods.

Academic CV

For any inquiries, please do get in touch via social media or e-mail.

What’s New

  • [25/06] Selected as one of the Lindau Spirit Fellowship awardees, I will be presenting my master’s thesis on automated structure elucidation of mass spectra using neural networks at the 74th Lindau Nobel Laureate Meeting in Chemistry!
  • [25/05] I joined Entalpic as a visiting machine learning scientist in chemistry. At the startup, I am working on the large language models for the automated discovery of catalysts to decarbonize industrial chemistry. Part of this effort will be leading the synthesis extraction working group within the Open Source Community LeMaterial.
  • [25/03] I published a Chemical Education column on Artificial Intelligence in Chemistery. The open source article “Learning Chemical Intuition: From Molecular Models to Neural Networks” is available here!
  • [24/10] I joined the Massachusetts Institute of Technology for my master’s thesis! In the Department of Chemical Engineering in the group of Connor W. Coley, I am working on structure elucidation of mass spectra using neural networks. My work is supported by the Zeno Karl Schindler Master’s Thesis Grant in Engineering, the Excellence Scholarship and Opportunity Programme (ESOP) and the Swiss European Mobility Programme.
  • [24/09] I presented my work from my internship at the Laboratory of Artificial Chemical Intelligence (LIAC) at EPFL at the Faraday Discussions in data-driven discovery in the chemical sciences in Oxford, UK, and received a poster award. I worked with Prof. Dr. Philippe Schwaller and Andres M. Bran on large language model agents in heterogeneous catalysis.
  • [24/05] I presented my work from my internship at the Copéret group at ETH Zurich at the Chemcial Compound Space Conference 2024 in Heidelberg, Germany, and received a poster award.