Machine learning of solvent effects on molecular spectra and reactions

por Gastegger, Michael, Schütt, Kristof T., Müller, Klaus-Robert
Publicado 2021

Quantum-chemical insights from deep tensor neural networks

por Schütt, Kristof T., Arbabzadah, Farhad, Chmiela, Stefan, Müller, Klaus R., Tkatchenko, Alexandre
Publicado 2017

Machine learning meets quantum physics

por Schütt, Kristof, Chmiela, Stefan, Lilienfeld, O, Tkatchenko, Alexandre, Tsuda, Koji, Müller, Klaus-Robert
Publicado 2020

Automatic identification of chemical moieties

por Lederer, Jonas, Gastegger, Michael, Schütt, Kristof T., Kampffmeyer, Michael, Müller, Klaus-Robert, Unke, Oliver T.
Publicado 2023

Machine learning of accurate energy-conserving molecular force fields

por Chmiela, Stefan, Tkatchenko, Alexandre, Sauceda, Huziel E., Poltavsky, Igor, Schütt, Kristof T., Müller, Klaus-Robert
Publicado 2017

Autonomous robotic nanofabrication with reinforcement learning

por Leinen, Philipp, Esders, Malte, Schütt, Kristof T., Wagner, Christian, Müller, Klaus-Robert, Tautz, F. Stefan
Publicado 2020

SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects

por Unke, Oliver T., Chmiela, Stefan, Gastegger, Michael, Schütt, Kristof T., Sauceda, Huziel E., Müller, Klaus-Robert
Publicado 2021

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

por Gebauer, Niklas W. A., Gastegger, Michael, Hessmann, Stefaan S. P., Müller, Klaus-Robert, Schütt, Kristof T.
Publicado 2022

Machine Learning Force Fields

por Unke, Oliver T., Chmiela, Stefan, Sauceda, Huziel E., Gastegger, Michael, Poltavsky, Igor, Schütt, Kristof T., Tkatchenko, Alexandre, Müller, Klaus-Robert
Publicado 2021