Klaus-Robert Müller

ORCID

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 31

Top Venues

Nature communications

Science advances

Nucleic acids research

PLoS computational biology

Technische Universität Berlin Universitätsbibliothek

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Technische Universität Berlin Universitätsbibliothek

Germany

Full Professor :: Software Engineering and Theoretical Computer Science

Publications

J Thorben Frank, Oliver T Unke, Klaus-Robert Müller, Stefan Chmiela
A Euclidean transformer for fast and stable machine learned force fields. Nature communications 15 (1) (2024)
J Thorben Frank, Oliver T Unke, Klaus-Robert Müller, Stefan Chmiela
A Euclidean transformer for fast and stable machine learned force fields. Nature communications 15 (1) (2024)
Oliver T Unke, Martin Stöhr, Stefan Ganscha, Thomas Unterthiner, Hartmut Maennel, Sergii Kashubin, Daniel Ahlin, Michael Gastegger, Leonardo Medrano Sandonas, Joshua T Berryman, Alexandre Tkatchenko, Klaus-Robert Müller
Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments. Science advances 10 (14) (2024)
J Thorben Frank, Oliver T Unke, Klaus-Robert Müller, Stefan Chmiela
A Euclidean transformer for fast and stable machine learned force fields. Nature communications 15 (1) (2024)
Kai J Miller, Klaus-Robert Müller, Gabriela Ojeda Valencia, Harvey Huang, Nicholas M Gregg, Gregory A Worrell, Dora Hermes
Canonical Response Parameterization: Quantifying the structure of responses to single-pulse intracranial electrical brain stimulation. PLoS computational biology 19 (5) (2023)
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T Unke, Adil M Kabylda, Huziel E Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller
Accurate global machine learning force fields for molecules with hundreds of atoms. Science advances 9 (2) (2023)
Joshua Scheidt, Alexander Diener, Michael Maiworm, Klaus-Robert Müller, Rolf Findeisen, Kurt Driessens, F Stefan Tautz, Christian Wagner
Concept for the Real-Time Monitoring of Molecular Configurations during Manipulation with a Scanning Probe Microscope. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (28) (2023)
Philipp Keyl, Philip Bischoff, Gabriel Dernbach, Michael Bockmayr, Rebecca Fritz, David Horst, Nils Blüthgen, Grégoire Montavon, Klaus-Robert Müller, Frederick Klauschen
Single-cell gene regulatory network prediction by explainable AI. Nucleic acids research 51 (4) (2023)
Philipp Keyl, Philip Bischoff, Gabriel Dernbach, Michael Bockmayr, Rebecca Fritz, David Horst, Nils Blüthgen, Grégoire Montavon, Klaus-Robert Müller, Frederick Klauschen
Single-cell gene regulatory network prediction by explainable AI. Nucleic acids research 51 (4) (2023)
Bipeng Wang, Ludwig Winkler, Yifan Wu, Klaus-Robert Müller, Huziel E Sauceda, Oleg V Prezhdo
Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Bidirectional Long Short-Term Memory Networks. The journal of physical chemistry letters (2023)
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T Unke, Adil M Kabylda, Huziel E Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller
Accurate global machine learning force fields for molecules with hundreds of atoms. Science advances 9 (2) (2023)
Philipp Keyl, Philip Bischoff, Gabriel Dernbach, Michael Bockmayr, Rebecca Fritz, David Horst, Nils Blüthgen, Grégoire Montavon, Klaus-Robert Müller, Frederick Klauschen
Single-cell gene regulatory network prediction by explainable AI. Nucleic acids research 51 (4) (2023)
Philipp Keyl, Philip Bischoff, Gabriel Dernbach, Michael Bockmayr, Rebecca Fritz, David Horst, Nils Blüthgen, Grégoire Montavon, Klaus-Robert Müller, Frederick Klauschen
Single-cell gene regulatory network prediction by explainable AI. Nucleic acids research (2023)
Stefan Blücher, Klaus-Robert Müller, Stefan Chmiela
Reconstructing Kernel-Based Machine Learning Force Fields with Superlinear Convergence. Journal of chemical theory and computation (2023)
Rick Wilming, Céline Budding, Klaus-Robert Müller, Stefan Haufe
Scrutinizing XAI using linear ground-truth data with suppressor variables. Machine learning 111 (5) (2022)
Niklas W A Gebauer, Michael Gastegger, Stefaan S P Hessmann, Klaus-Robert Müller, Kristof T Schütt
Inverse design of 3d molecular structures with conditional generative neural networks. Nature communications 13 (1) (2022)
Niklas Frederik Schmitz, Klaus-Robert Müller, Stefan Chmiela
Algorithmic Differentiation for Automated Modeling of Machine Learned Force Fields. The journal of physical chemistry letters 13 (43) (2022)
Philipp Keyl, Michael Bockmayr, Daniel Heim, Gabriel Dernbach, Grégoire Montavon, Klaus-Robert Müller, Frederick Klauschen
Patient-level proteomic network prediction by explainable artificial intelligence. NPJ precision oncology 6 (1) (2022)
Huziel E Sauceda, Luis E Gálvez-González, Stefan Chmiela, Lauro Oliver Paz-Borbón, Klaus-Robert Müller, Alexandre Tkatchenko
BIGDML-Towards accurate quantum machine learning force fields for materials. Nature communications 13 (1) (2022)
Huziel E Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela, Klaus-Robert Müller, Alexandre Tkatchenko
Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature. Nature communications 12 (1) (2021)
Dong-Ok Won, Klaus-Robert Müller, Seong-Whan Lee
An adaptive deep reinforcement learning framework enables curling robots with human-like performance in real-world conditions. Science robotics 5 (46) (2021)
Kai J Miller, Klaus-Robert Müller, Dora Hermes
Basis profile curve identification to understand electrical stimulation effects in human brain networks. PLoS computational biology 17 (9) (2021)
Ji-Yong Kim, Yong Ju Yun, Joshua Jeong, C-Yoon Kim, Klaus-Robert Müller, Seong-Whan Lee
Leaf-inspired homeostatic cellulose biosensors. Science advances 7 (16) (2021)
Oliver T Unke, Stefan Chmiela, Huziel E Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T Schütt, Alexandre Tkatchenko, Klaus-Robert Müller
Machine Learning Force Fields. Chemical reviews 121 (16) (2021)
John A Keith, Valentin Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus-Robert Müller, Alexandre Tkatchenko
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems. Chemical reviews 121 (16) (2021)
Oliver T Unke, Stefan Chmiela, Michael Gastegger, Kristof T Schütt, Huziel E Sauceda, Klaus-Robert Müller
SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects. Nature communications 12 (1) (2021)
Felix Sattler, Jackie Ma, Patrick Wagner, David Neumann, Markus Wenzel, Ralf Schäfer, Wojciech Samek, Klaus-Robert Müller, Thomas Wiegand
Risk estimation of SARS-CoV-2 transmission from bluetooth low energy measurements. NPJ digital medicine 3 (1) (2020)
Felix Sattler, Jackie Ma, Patrick Wagner, David Neumann, Markus Wenzel, Ralf Schäfer, Wojciech Samek, Klaus-Robert Müller, Thomas Wiegand
Risk estimation of SARS-CoV-2 transmission from bluetooth low energy measurements. NPJ digital medicine 3 (2020)
Huziel E Sauceda, Michael Gastegger, Stefan Chmiela, Klaus-Robert Müller, Alexandre Tkatchenko
Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields. The Journal of chemical physics 153 (12) (2020)
Philipp Leinen, Malte Esders, Kristof T Schütt, Christian Wagner, Klaus-Robert Müller, F Stefan Tautz
Autonomous robotic nanofabrication with reinforcement learning. Science advances 6 (36) (2020)
Huziel E Sauceda, Stefan Chmiela, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko
Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces. The Journal of chemical physics 150 (11) (2019)

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Publication Activity (10 Years)

Top Topics

Top Venues

Klaus-Robert Müller