High-fidelity molecular dynamics trajectory reconstruction with bi-directional neural networks

Ludwig Winkler, Klaus-Robert Müller, 2, 3, 4, 5, ∗ and Huziel E. Sauceda 6, 7, † Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany BIFOLD – Berlin Institute for the Foundations of Learning and Data, Berlin, Germany Department of Artificial Intelligence, Korea University, Anam-dong, Seongbuk-gu, Seoul 136-713, Korea Max Planck Institute for Informatics, Stuhlsatzenhausweg, 66123 Saarbrücken, Germany Google Research, Brain team, Berlin, Germany BASLEARN, BASF-TU joint Lab, Technische Universität Berlin, 10587 Berlin, Germany Instituto de F́ısica, Universidad Nacional Autónoma de México, Apartado Postal 20-346, 01000 México, D.F., México (Dated: January 5, 2022)

[1]  Antonio-José Almeida,et al.  NAT , 2019, Springer Reference Medizin.

[2]  M. Tuckerman.  Statistical Mechanics: Theory and Molecular Simulation , 2010 .

[3]  P. Alam.  ‘A’ , 2021, Composites Engineering: An A–Z Guide.

[4]  Michael I. Jordan,et al.  Advances in Neural Information Processing Systems 30 , 1995 .

[5]  R. Stephenson.  A and V , 1962, The British journal of ophthalmology.

[6]  Chem. , 2020, Catalysis from A to Z.

[7]  R. Sarpong,et al.  Bio-inspired synthesis of xishacorenes A, B, and C, and a new congener from fuscol† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc02572c , 2019, Chemical science.

[8]  Kevin Barraclough,et al.  I and i , 2001, BMJ : British Medical Journal.

[9]  Yaliang Li,et al.  SCI , 2021, Proceedings of the 30th ACM International Conference on Information & Knowledge Management.

[10]  Amir Barati Farimani,et al.  Graph Neural Networks Accelerated Molecular Dynamics , 2021, ArXiv.

[11]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[12]  P. Koumoutsakos,et al.  Multiscale simulations of complex systems by learning their effective dynamics , 2020, Nature Machine Intelligence.

[13]  Pantelis R. Vlachas,et al.  Accelerated Simulations of Molecular Systems through Learning of their Effective Dynamics , 2021, ArXiv.

[14]  Srihari Keshavamurthy,et al.  Annual Review of Physical Chemistry, 2015 , 2016 .