Mattias Akke

I'm a researcher at the intersection of computational chemistry, machine learning, and mathematical modelling. My work spans molecular dynamics simulations of self-assembling supramolecular systems, Bayesian optimisation, generative models for molecular design, and open-ended discovery with LLMs. Currently working in the Molecular AI Lab at AstraZeneca.

I completed my MSc.Eng. in Engineering Nanoscience at Lund University, with research internships at MIT (Gómez-Bombarelli group), University of Cambridge (Knowles group), Politecnico di Torino (Pavan group), Lund University (Burke group), and Karolinska Institute. I'm a Physics Olympiad medalist, EUCYS winner in Biochemistry, and organizer of the European Girls' Olympiad in Informatics as the chair of Kodsport Sweden. Outside research I run long distances, climb rocks, and teach competitive programming to high-school students.