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Super-resolution in Molecular Dynamics Trajectory Reconstruction with Bi-Directional Neural Networks


Jan 02, 2022
Ludwig Winkler, Klaus-Robert Müller, Huziel E. Sauceda

* 13 pages, 8 figures, research article 

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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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SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects


May 01, 2021
Oliver T. Unke, Stefan Chmiela, Michael Gastegger, Kristof T. Schütt, Huziel E. Sauceda, Klaus-Robert Müller


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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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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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