Nanopublication

Article: Estimating Reaction Barriers with Deep Reinforcement Learning DataScience ResearchPaper ScholarlyWork

https://doi.org/10.3233/DS-240063 doi:10.3233/DS-240063 http://www.w3.org/1999/02/22-rdf-syntax-ns#type is a http://purl.org/spar/fabio/ResearchPaper research paper .

https://doi.org/10.3233/DS-240063 doi:10.3233/DS-240063 http://purl.org/dc/terms/title has the title (this is a literal) "Estimating Reaction Barriers with Deep Reinforcement Learning" .

https://doi.org/10.3233/DS-240063 doi:10.3233/DS-240063 http://purl.org/dc/terms/abstract has the abstract (this is a literal) "Stable states in complex systems correspond to local minima on the associated potential energy surface. Transitions between these local minima govern the dynamics of such systems. Precisely determining the transition pathways in complex and high-dimensional systems is challenging because these transitions are rare events, and isolating the relevant species in experiments is difficult. Most of the time, the system remains near a local minimum, with rare, large fluctuations leading to transitions between minima. The probability of such transitions decreases exponentially with the height of the energy barrier, making the system's dynamics highly sensitive to the calculated energy barriers. This work aims to formulate the problem of finding the minimum energy barrier between two stable states in the system's state space as a cost-minimization problem. It is proposed to solve this problem using reinforcement learning algorithms. The exploratory nature of reinforcement learning agents enables efficient sampling and determination of the minimum energy barrier for transitions." .

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https://ror.org/03yrrjy16 03yrrjy16 http://xmlns.com/foaf/0.1/name has the name (this is a literal) "Institut for Matematik og Datalogi, Syddansk Universitet, Campusvej 55, 5230 Odense M, Denmark" .

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https://orcid.org/0000-0002-1267-0234 Tobias Kuhn http://xmlns.com/foaf/0.1/name has the name (this is a literal) "Tobias Kuhn" .

https://orcid.org/0009-0005-0705-7768 Adittya Pal http://xmlns.com/foaf/0.1/name has the name (this is a literal) "Adittya Pal" .

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This is a local identifier minted within the nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9...#sig sig http://purl.org/nanopub/x/signedBy is signed by https://orcid.org/0000-0002-1267-0234 Tobias Kuhn .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication http://purl.org/nanopub/x/wasCreatedAt was created at https://nanodash.knowledgepixels.com/ nanodash.knowledgepixels.com .

Adittya Pal (author), Tobias Kuhn (creator), 4 Oct 2024, 09:40:38 UTC

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