Understanding dynamics in complex systems is challenging because there are many degrees of freedom, and those that are most important for describing events of interest are often not obvious. The leading eigenfunctions of the transition operator are useful for visualization, and they can provide an efficient basis for computing statistics, such as the likelihood and average time of events (predictions). Here, we develop inexact iterative linear algebra methods for computing these eigenfunctions (spectral estimation) and making predictions from a dataset of short trajectories sampled at finite intervals. We demonstrate the methods on a low-dimensional model that facilitates visualization and a high-dimensional model of a biomolecular system. Implications for the prediction problem in reinforcement learning are discussed.
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3 July 2023
Research Article|
July 06 2023
Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event prediction
Special Collection:
Machine Learning Hits Molecular Simulations
John Strahan;
John Strahan
(Conceptualization, Investigation, Writing – original draft, Writing – review & editing)
1
Department of Chemistry and James Franck Institute, University of Chicago
, Chicago, Illinois 60637, USA
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Spencer C. Guo
;
Spencer C. Guo
(Conceptualization, Investigation, Writing – original draft, Writing – review & editing)
1
Department of Chemistry and James Franck Institute, University of Chicago
, Chicago, Illinois 60637, USA
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Chatipat Lorpaiboon
;
Chatipat Lorpaiboon
(Methodology, Writing – review & editing)
1
Department of Chemistry and James Franck Institute, University of Chicago
, Chicago, Illinois 60637, USA
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Aaron R. Dinner
;
Aaron R. Dinner
a)
(Conceptualization, Funding acquisition, Supervision, Writing – original draft, Writing – review & editing)
1
Department of Chemistry and James Franck Institute, University of Chicago
, Chicago, Illinois 60637, USA
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Jonathan Weare
Jonathan Weare
a)
(Conceptualization, Funding acquisition, Supervision, Writing – original draft, Writing – review & editing)
2
Courant Institute of Mathematical Sciences, New York University
, New York, New York 10012, USA
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Note: This paper is part of the JCP Special Topic on Machine Learning Hits Molecular Simulations.
J. Chem. Phys. 159, 014110 (2023)
Article history
Received:
March 20 2023
Accepted:
June 02 2023
Citation
John Strahan, Spencer C. Guo, Chatipat Lorpaiboon, Aaron R. Dinner, Jonathan Weare; Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event prediction. J. Chem. Phys. 7 July 2023; 159 (1): 014110. https://doi.org/10.1063/5.0151309
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