Machine Learning for Molecular Simulation
Noé, Frank, Tkatchenko, Alexandre, Müller, Klaus-Robert, Clementi, Cecilia
Published in Annual review of physical chemistry (20.04.2020)
Published in Annual review of physical chemistry (20.04.2020)
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Journal Article
Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space
Hansen, Katja, Biegler, Franziska, Ramakrishnan, Raghunathan, Pronobis, Wiktor, von Lilienfeld, O. Anatole, Müller, Klaus-Robert, Tkatchenko, Alexandre
Published in The journal of physical chemistry letters (18.06.2015)
Published in The journal of physical chemistry letters (18.06.2015)
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Journal Article
Unmasking Clever Hans predictors and assessing what machines really learn
Lapuschkin, Sebastian, Wäldchen, Stephan, Binder, Alexander, Montavon, Grégoire, Samek, Wojciech, Müller, Klaus-Robert
Published in Nature communications (11.03.2019)
Published in Nature communications (11.03.2019)
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Journal Article
Methods for interpreting and understanding deep neural networks
Montavon, Grégoire, Samek, Wojciech, Müller, Klaus-Robert
Published in Digital signal processing (01.02.2018)
Published in Digital signal processing (01.02.2018)
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Journal Article
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Keith, John A, Vassilev-Galindo, Valentin, Cheng, Bingqing, Chmiela, Stefan, Gastegger, Michael, Müller, Klaus-Robert, Tkatchenko, Alexandre
Published in Chemical reviews (25.08.2021)
Published in Chemical reviews (25.08.2021)
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Journal Article
Towards exact molecular dynamics simulations with machine-learned force fields
Chmiela, Stefan, Sauceda, Huziel E., Müller, Klaus-Robert, Tkatchenko, Alexandre
Published in Nature communications (24.09.2018)
Published in Nature communications (24.09.2018)
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Journal Article
Many-Body Descriptors for Predicting Molecular Properties with Machine Learning: Analysis of Pairwise and Three-Body Interactions in Molecules
Pronobis, Wiktor, Tkatchenko, Alexandre, Müller, Klaus-Robert
Published in Journal of chemical theory and computation (12.06.2018)
Published in Journal of chemical theory and computation (12.06.2018)
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Journal Article
Bypassing the Kohn-Sham equations with machine learning
Brockherde, Felix, Vogt, Leslie, Li, Li, Tuckerman, Mark E., Burke, Kieron, Müller, Klaus-Robert
Published in Nature communications (11.10.2017)
Published in Nature communications (11.10.2017)
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Journal Article
Quantum chemical accuracy from density functional approximations via machine learning
Bogojeski, Mihail, Vogt-Maranto, Leslie, Tuckerman, Mark E., Müller, Klaus-Robert, Burke, Kieron
Published in Nature communications (16.10.2020)
Published in Nature communications (16.10.2020)
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Journal Article
Machine Learning Force Fields
Unke, Oliver T, Chmiela, Stefan, Sauceda, Huziel E, Gastegger, Michael, Poltavsky, Igor, Schütt, Kristof T, Tkatchenko, Alexandre, Müller, Klaus-Robert
Published in Chemical reviews (25.08.2021)
Published in Chemical reviews (25.08.2021)
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Journal Article
"What is relevant in a text document?": An interpretable machine learning approach
Arras, Leila, Horn, Franziska, Montavon, Grégoire, Müller, Klaus-Robert, Samek, Wojciech
Published in PloS one (11.08.2017)
Published in PloS one (11.08.2017)
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Journal Article
Single-trial analysis and classification of ERP components — A tutorial
Blankertz, Benjamin, Lemm, Steven, Treder, Matthias, Haufe, Stefan, Müller, Klaus-Robert
Published in NeuroImage (Orlando, Fla.) (15.05.2011)
Published in NeuroImage (Orlando, Fla.) (15.05.2011)
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Journal Article
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies
Hansen, Katja, Montavon, Grégoire, Biegler, Franziska, Fazli, Siamac, Rupp, Matthias, Scheffler, Matthias, von Lilienfeld, O. Anatole, Tkatchenko, Alexandre, Müller, Klaus-Robert
Published in Journal of chemical theory and computation (13.08.2013)
Published in Journal of chemical theory and computation (13.08.2013)
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Journal Article
Explaining the unique nature of individual gait patterns with deep learning
Horst, Fabian, Lapuschkin, Sebastian, Samek, Wojciech, Müller, Klaus-Robert, Schöllhorn, Wolfgang I.
Published in Scientific reports (20.02.2019)
Published in Scientific reports (20.02.2019)
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Journal Article
Introduction to machine learning for brain imaging
Lemm, Steven, Blankertz, Benjamin, Dickhaus, Thorsten, Müller, Klaus-Robert
Published in NeuroImage (Orlando, Fla.) (15.05.2011)
Published in NeuroImage (Orlando, Fla.) (15.05.2011)
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Journal Article