Learning Free Energy Pathways through Reinforcement Learning of Adaptive Steered Molecular Dynamics

Nicholas Ho; John Kevin Cava; John Vant; Ankita Shukla; Jake Miratsky; Pavan Turaga; Ross Maciejewski; Abhishek Singharoy

doi:10.1101/2022.10.04.510845

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Learning Free Energy Pathways through Reinforcement Learning of Adaptive Steered Molecular Dynamics

Nicholas Ho, John Kevin Cava, John Vant, Ankita Shukla, Jake Miratsky, Pavan Turaga, Ross Maciejewski, Abhishek Singharoy

doi: https://doi.org/10.1101/2022.10.04.510845

Nicholas Ho

1Arizona State University, Tempe AZ, 85281

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For correspondence: nichola2@asu.edu

John Kevin Cava

1Arizona State University, Tempe AZ, 85281

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John Vant

1Arizona State University, Tempe AZ, 85281

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Ankita Shukla

1Arizona State University, Tempe AZ, 85281

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Jake Miratsky

1Arizona State University, Tempe AZ, 85281

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Pavan Turaga

1Arizona State University, Tempe AZ, 85281

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Ross Maciejewski

1Arizona State University, Tempe AZ, 85281

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Abhishek Singharoy

1Arizona State University, Tempe AZ, 85281

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Posted October 05, 2022.

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Learning Free Energy Pathways through Reinforcement Learning of Adaptive Steered Molecular Dynamics

Nicholas Ho, John Kevin Cava, John Vant, Ankita Shukla, Jake Miratsky, Pavan Turaga, Ross Maciejewski, Abhishek Singharoy

bioRxiv 2022.10.04.510845; doi: https://doi.org/10.1101/2022.10.04.510845

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Learning Free Energy Pathways through Reinforcement Learning of Adaptive Steered Molecular Dynamics

Nicholas Ho, John Kevin Cava, John Vant, Ankita Shukla, Jake Miratsky, Pavan Turaga, Ross Maciejewski, Abhishek Singharoy

bioRxiv 2022.10.04.510845; doi: https://doi.org/10.1101/2022.10.04.510845

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