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Khaled Kahouli, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller, Shinichi Nakajima, Stefan Gugler, Niklas Wolf Andreas Gebauer

Molecular relaxation by reverse diffusion with time step prediction

April 16, 2024

Kim Andrea Nicoli, Christopher Anders, Lena Funcke, Karl Jansen, Shinichi Nakajima

NeuLat: a toolbox for neural samplers in lattice field theories

December 27, 2023

Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T Unke, Adil Kabylda, Huziel E Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller

Accurate global machine learning force fields for molecules with hundreds of atoms

January 11, 2023

Philipp Keyl, Philip Bischoff, Gabriel Dernbach, Michael Bockmayr, Rebecca Fritz, David Horst, Nils Blüthgen, Gregoire Montavon, Klaus-Robert Müller, Frederick Klauschen et al.

Single-cell gene regulatory network prediction by explainable AI


Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, Igor Poltavsky, Alexandre Tkatchenko

Towards Linearly Scaling and Chemically Accurate Global Machine Learning Force Fields for Large Molecules

September 08, 2022

Huziel E. Sauceda, Luis E. Galvez-Gonzalez, Stefan Chmiela, Lauro Oliver Paz-Borbon, Klaus-Robert Müller, Alexandre Tkatchenko

BIGDML— Towards accurate quantum machine learning force fields for materials

June 29, 2022

Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Müller, Alexandre Tkatchenko

Towards exact molecular dynamics simulations with machine-learned force fields

September 24, 2018