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." .

https://doi.org/10.3233/DS-240063 doi:10.3233/DS-240063 http://purl.org/dc/terms/date has the publication date (this is a literal) "2024" .

https://doi.org/10.3233/DS-240063 doi:10.3233/DS-240063 http://purl.org/dc/terms/isPartOf is part of the journal with ISSN http://id.crossref.org/issn/2451-8492 2451-8492 .

The journal with ISSN http://id.crossref.org/issn/2451-8492 2451-8492 http://purl.org/dc/terms/title has the title (this is a literal) "Data Science" .

https://doi.org/10.3233/DS-240063 doi:10.3233/DS-240063 links a thing to a part it includes http://purl.org/dc/terms/hasPart includes https://w3id.org/kpxl/ios/ds/np/RAZmAIr2d5... RAZmAIr2d5 .

This is a local identifier minted within the nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9...#author-list This author list This relation links a sequence/list to its element at position 1. http://www.w3.org/1999/02/22-rdf-syntax-ns#_1 has at position 1 https://orcid.org/0009-0005-0705-7768 Adittya Pal .

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" .

https://orcid.org/0009-0005-0705-7768 Adittya Pal http://schema.org/email has the email address (this is a literal) "adpal@imada.sdu.dk" .

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" .

https://orcid.org/0009-0005-0705-7768 Adittya Pal http://schema.org/affiliation has the affiliation https://ror.org/03yrrjy16 03yrrjy16 .

This is the identifier for the assertion of this nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9...#assertion The assertion above http://www.w3.org/ns/prov#wasAttributedTo is attributed to https://orcid.org/0009-0005-0705-7768 Adittya Pal .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication http://purl.org/dc/terms/creator is created by https://orcid.org/0000-0002-1267-0234 me (Tobias Kuhn) .

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" .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication http://purl.org/dc/terms/license is published under the license https://creativecommons.org/licenses/by/4.0/ Attribution 4.0 International (CC BY 4.0) .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication http://purl.org/dc/terms/isPartOf is a part of https://doi.org/10.3233/DS-240063 doi:10.3233/DS-240063 .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication http://purl.org/nanopub/x/hasNanopubType has the type http://purl.org/spar/fabio/ScholarlyWork ScholarlyWork .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication http://purl.org/nanopub/x/hasNanopubType has the type https://w3id.org/kpxl/ios/ds/terms/DataScienceNanopub DataScienceNanopub .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication http://purl.org/nanopub/x/supersedes supersedes https://w3id.org/np/RAP9lmaJ2x... RAP9lmaJ2x .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication http://purl.org/ontology/bibo/authorList has This is a local identifier minted within the nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9...#author-list this author list .

This is a local identifier minted within the nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9...#author-list This author list This relation links a sequence/list to its element at position 1. http://www.w3.org/1999/02/22-rdf-syntax-ns#_1 has at position 1 https://orcid.org/0009-0005-0705-7768 Adittya Pal .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication http://www.w3.org/2000/01/rdf-schema#label has the label (this is a literal) "Article: Estimating Reaction Barriers with Deep Reinforcement Learning" .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication date and time when the nanopublication was created http://purl.org/dc/terms/created was created on (this is a literal) "2024-10-04T09:40:38.275Z" .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication links to the assertion template that was used to create this nanopublication https://w3id.org/np/o/ntemplate/wasCreatedFromTemplate was created from the assertion template https://w3id.org/np/RAeQJfX3lM... RAeQJfX3lM .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication links to the provenance template that was used to create this nanopublication https://w3id.org/np/o/ntemplate/wasCreatedFromProvenanceTemplate was created from the provenance template http://purl.org/np/RAi6zZAwha... RAi6zZAwha .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication links to the publication info template that was used to create this nanopublication https://w3id.org/np/o/ntemplate/wasCreatedFromPubinfoTemplate was created from the publication info template http://purl.org/np/RAA2MfqdBC... RAA2MfqdBC .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication links to the publication info template that was used to create this nanopublication https://w3id.org/np/o/ntemplate/wasCreatedFromPubinfoTemplate was created from the publication info template http://purl.org/np/RAh1gm83Ji... RAh1gm83Ji .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication links to the publication info template that was used to create this nanopublication https://w3id.org/np/o/ntemplate/wasCreatedFromPubinfoTemplate was created from the publication info template http://purl.org/np/RAjpBMlw3o... RAjpBMlw3o .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication links to the publication info template that was used to create this nanopublication https://w3id.org/np/o/ntemplate/wasCreatedFromPubinfoTemplate was created from the publication info template https://w3id.org/np/RA5R_qv3Vs... RA5R_qv3Vs .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication links to the publication info template that was used to create this nanopublication https://w3id.org/np/o/ntemplate/wasCreatedFromPubinfoTemplate was created from the publication info template https://w3id.org/np/RAIabr2sRV... RAIabr2sRV .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication links to the publication info template that was used to create this nanopublication https://w3id.org/np/o/ntemplate/wasCreatedFromPubinfoTemplate was created from the publication info template https://w3id.org/np/RA_JdI7pfD... RA_JdI7pfD .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication links to the publication info template that was used to create this nanopublication https://w3id.org/np/o/ntemplate/wasCreatedFromPubinfoTemplate was created from the publication info template https://w3id.org/np/RAoWx0AJvN... RAoWx0AJvN .

This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... This nanopublication the nanopublication consists of an introduction of the given resource http://purl.org/nanopub/x/introduces introduces https://doi.org/10.3233/DS-240063 doi:10.3233/DS-240063 .

This is a local identifier minted within the nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9...#sig sig http://purl.org/nanopub/x/hasSignatureTarget has as target This is the identifier for this whole nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9... this nanopublication .

This is a local identifier minted within the nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9...#sig sig http://purl.org/nanopub/x/hasAlgorithm has the algorithm (this is a literal) "RSA" .

This is a local identifier minted within the nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9...#sig sig http://purl.org/nanopub/x/hasPublicKey has the public key (this is a literal) "MIGfMA0GCSqGSIb3DQEBAQUAA4GNADCBiQKBgQD4Wj537OijfOWVtsHMznuXKISqBhtGDQZfdO6pbb4hg9EHMcUFGTLbWaPrP783PHv8HMAAPjvEkHLaOHMIknqhaIa5236lfBO3r+ljVdYBElBcLvROmwG+ZGtmPNZf7lMhI15xf5TfoaSa84AFRd5J2EXekK6PhaFQhRm1IpSYtwIDAQAB" .

This is a local identifier minted within the nanopublication. https://w3id.org/kpxl/ios/ds/np/RA9Vd4kQm9...#sig sig http://purl.org/nanopub/x/hasSignature has the signature (this is a literal) "P2liMqdjKcCgpKyo3xqlY3X6lumOUEyG8BWYue+drUewi4yivBJ4hDoC5Hk6ruqCNNYAmHVTikMF6ZnP2Cu1bwykQ2WTWLIOn/GA3Gr4hoxtBEinxHbWBbc/0mtQNtSFHj1RZOesq+0zHBpM/D5m9IMBfZ4dYQLnOGaUcRkeCEo=" .

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

Type Description This is the description of the type this nanopublication belongs to.

Help

Don't hesitate to support ticket if you have any questions or problems, no matter how trivial or how complex.