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BIGDML: Towards Exact Machine Learning Force Fields for Materials


Jun 08, 2021
Huziel E. Sauceda, Luis E. Gálvez-González, Stefan Chmiela, Lauro Oliver Paz-Borbón, Klaus-Robert Müller, Alexandre Tkatchenko

* 15 pages, 8 figures, development of methodology and applications 

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Machine Learning Force Fields


Oct 14, 2020
Oliver T. Unke, Stefan Chmiela, Huziel E. Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T. Schütt, Alexandre Tkatchenko, Klaus-Robert Müller


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Machine learning for molecular simulation


Nov 07, 2019
Frank Noé, Alexandre Tkatchenko, Klaus-Robert Müller, Cecilia Clementi

* No\'e F, Tkatchenko A, M\"uller KR, Clementi C. 2020. Machine learning for molecular simulation. Annu. Rev. Phys. Chem. 71 

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Learning representations of molecules and materials with atomistic neural networks


Dec 11, 2018
Kristof T. Schütt, Alexandre Tkatchenko, Klaus-Robert Müller


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Quantum-chemical insights from interpretable atomistic neural networks


Jun 27, 2018
Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller


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SchNet: A continuous-filter convolutional neural network for modeling quantum interactions


Dec 19, 2017
Kristof T. Schütt, Pieter-Jan Kindermans, Huziel E. Sauceda, Stefan Chmiela, Alexandre Tkatchenko, Klaus-Robert Müller

* Advances in Neural Information Processing Systems 30 (2017), pp. 992-1002 

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Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning


Sep 12, 2011
Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller, O. Anatole von Lilienfeld


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