Malte Franke

Incoming CS PhD student at ETH Zürich

profile_pic.jpg

I’m an incoming PhD student in Machine Learning at ETH Zürich advised by Andreas Krause and Kjell Jorner. I will also be affiliated with the European Laboratory for Learning and Intelligent Systems (ELLIS) as a PhD fellow, co-advised by José Miguel Hernández-Lobato at the University of Cambridge. In my research, I will develop new generative machine learning methods for chemical discovery.

Prior to joining ETH Zürich, I have interned with Dunia working on ML for integrated electrocatalyst discovery. During my studies at RWTH Aachen, I have worked with Alexander Mitsos on numerical optimization for chemical inverse design. I have also done an ERASMUS stay at EPFL, working with Clemence Corminboeuf and Philippe Schwaller on reaction prediction. In my Master’s thesis at MIT with Rafael Gómez-Bombarelli I developed a flow matching model for multi-molecule docking in porous materials.

Reach out if you are interested in working with me!

news

Apr 01, 2025 I have started my internship at Dunia in Berlin!
Mar 01, 2025 I have successfully defended my Master’s thesis at MIT!

selected publications

  1. Deterministic global optimization for sample-efficient molecular design with generative machine learning
    Jan G Rittig, Malte Franke, and Alexander Mitsos
    In AI for Accelerated Materials Design-NeurIPS, 2024
  2. MatDock: Multi-molecule docking in porous materials with flow matching
    Malte Franke, Mingrou Xie, Akshay Subramanian, and 2 more authors
    In AI for Accelerated Materials Design-ICLR, 2025