Stefaan S. P. Hessmann

Inverse design of 3d molecular structures with conditional generative neural networks pdf

Michael Gastegger, Kristof T. Schütt, Niklas W. A. Gebauer, 2021, Nature Communications.

SchNetPack 2.0: A neural network toolbox for atomistic machine learning.

Kristof T. Schütt, K. T. Schutt, Stefaan S. P. Hessmann, 2022, The Journal of chemical physics.

Molecular relaxation by reverse diffusion with time step prediction

Stefaan S. P. Hessmann, Shinichi Nakajima, Khaled Kahouli, 2024, Machine Learning: Science and Technology.