Reconstructing Kernel-Based Machine Learning Force Fields with Superlinear Convergence

por Blücher, Stefan, Müller, Klaus-Robert, Chmiela, Stefan
Publicado 2023

Algorithmic Differentiation for Automated Modeling of Machine Learned Force Fields

por Schmitz, Niklas Frederik, Müller, Klaus-Robert, Chmiela, Stefan
Publicado 2022

Towards exact molecular dynamics simulations with machine-learned force fields

por Chmiela, Stefan, Sauceda, Huziel E., Müller, Klaus-Robert, Tkatchenko, Alexandre
Publicado 2018

Efficient interatomic descriptors for accurate machine learning force fields of extended molecules

por Kabylda, Adil, Vassilev-Galindo, Valentin, Chmiela, Stefan, Poltavsky, Igor, Tkatchenko, Alexandre
Publicado 2023

Author Correction: Efficient interatomic descriptors for accurate machine learning force fields of extended molecules

por Kabylda, Adil, Vassilev-Galindo, Valentin, Chmiela, Stefan, Poltavsky, Igor, Tkatchenko, Alexandre
Publicado 2023

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

Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature

por Sauceda, Huziel E., Vassilev-Galindo, Valentin, Chmiela, Stefan, Müller, Klaus-Robert, Tkatchenko, Alexandre
Publicado 2021

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

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

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

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

por Chmiela, Stefan, Vassilev-Galindo, Valentin, Unke, Oliver T., Kabylda, Adil, Sauceda, Huziel E., Tkatchenko, Alexandre, Müller, Klaus-Robert
Publicado 2023

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

BIGDML—Towards accurate quantum machine learning force fields for materials

por Sauceda, Huziel E., Gálvez-González, Luis E., Chmiela, Stefan, Paz-Borbón, Lauro Oliver, Müller, Klaus-Robert, Tkatchenko, Alexandre
Publicado 2022