Machine learning molecular dynamics for the simulation of infrared spectra

por Gastegger, Michael, Behler, Jörg, Marquetand, Philipp
Publicado 2017

Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics

por Westermayr, Julia, Gastegger, Michael, Marquetand, Philipp
Publicado 2020

Machine learning of solvent effects on molecular spectra and reactions

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

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 enables long time scale molecular photodynamics simulations

por Westermayr, Julia, Gastegger, Michael, Menger, Maximilian F. S. J., Mai, Sebastian, González, Leticia, Marquetand, Philipp
Publicado 2019

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

Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems

por Keith, John A., Vassilev-Galindo, Valentin, Cheng, Bingqing, Chmiela, Stefan, Gastegger, Michael, Müller, Klaus-Robert, Tkatchenko, Alexandre
Publicado 2021

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