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 not hesitate to get in touch via social media or e-mail.

What’s New

  • [25/08] I joined the Massachusetts Institute of Technology as a PhD student in Chemical Engineering and Computing, an interdisciplinary program between the Department of Chemical Engineering and Schwarzmann College of Computing (CSE-ChemE)!
  • [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! Thank you to the Study Foundation of the Austrian Academy of Sciences for further supporting my participation with a travel grant.
  • [25/05] I joined Entalpic as a visiting machine learning scientist in chemistry. At the startup, I am working on large language models for the automated discovery of catalysts to decarbonize industrial chemistry. Part of this effort is leading the synthesis extraction working group within the Open Source Community LeMaterial – I am excited to work with a team of 15+ people (across six timezones) in materials science and deep learning.
  • [25/03] I published a Chemical Education column on Artificial Intelligence in Chemistry. It is a short primer for chemists and educators who are interested in pivoting into machine learning and chemistry. 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.