Stefan Gugler ⚗️
Stefan Gugler

Postdoc

About Me

I am a postdoc at TU Berlin in the machine learning group of Prof. Dr. Klaus-Robert Müller. My research concerns novel machine learning methods like probabilistic diffusion models and their applications to theoretical chemistry.

Interests
  • Diffusion models
  • Artificial photosynthesis
  • Chemical reaction networks
Education
  • PhD quantum chemistry

    ETH Zurich

  • MSc computational inorganic chemistry

    Massachusetts Institute of Technology

📚 My Research

I did my PhD at the Laboratory for Physical Chemistry (now: Institute of Molecular Physical Science) at ETH Zurich. I worked in the research group of Prof. Markus Reiher. I developed procedures to apply methods from the field of machine learning and artificial intelligence to theoretical chemistry. My first paper applies Gaussian process regression and Bayesian sampling to dispersion interaction between organic compounds to yield more accurate results as well as streamline the pipeline of starting new reference calculations for compounds too dissimilar to the training set.

Before, I worked at MIT under Prof. Heather J. Kulik for my Master thesis, on transition metal complexes for multifidelity machine learning. The work was published and won an MSDE award. Another collaboration was published and a follow up to my thesis.

From 2013 to 2018 I studied Interdisciplinary Science at ETH Zurich with a major in Computational and Physical Chemistry.