https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#Head https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM http://www.nanopub.org/nschema#hasAssertion https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#assertion https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM http://www.nanopub.org/nschema#hasProvenance https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#provenance https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM http://www.nanopub.org/nschema#hasPublicationInfo https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#pubinfo https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://www.nanopub.org/nschema#Nanopublication https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#assertion https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#SAC++ http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://www.w3.org/2002/07/owl#Class https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#SAC++ http://www.w3.org/2000/01/rdf-schema#label Estimating Reaction Barriers with Deep Reinforcement Learning https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#SAC++ http://www.w3.org/2000/01/rdf-schema#subClassOf http://www.wikidata.org/entity/Q8366 https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#SAC++ http://www.w3.org/2004/02/skos/core#definition 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://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#SAC++ http://www.w3.org/2004/02/skos/core#relatedMatch http://www.wikidata.org/entity/Q830687 https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#provenance https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#assertion http://www.w3.org/ns/prov#wasGeneratedBy https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#research-activity https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#document http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://purl.org/ontology/bibo/Manuscript https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#research-activity http://purl.org/dc/terms/description https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#document https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#pubinfo http://www.wikidata.org/entity/Q830687 https://w3id.org/np/o/ntemplate/hasLabelFromApi reinforcement learning - field of machine learning http://www.wikidata.org/entity/Q8366 https://w3id.org/np/o/ntemplate/hasLabelFromApi algorithm - sequence of instructions to perform a task https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#sig http://purl.org/nanopub/x/hasAlgorithm RSA https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#sig http://purl.org/nanopub/x/hasPublicKey MIGfMA0GCSqGSIb3DQEBAQUAA4GNADCBiQKBgQCgf5e4OjFQxWlVxXTS0fn6d6Bs2sjO0XW9AIzKzz3I5q9i4eZQWoMYrCtjxsGc+bjyf0+gGfOH0GPt6SgKJf7tkjS67BheM2uEAeB6ryPO77TTZUUanMSuUvdD/jMR1pFeO2CgE/9O0oeI+hxer5upIw43wcdnsuJfeDFnO1204QIDAQAB https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#sig http://purl.org/nanopub/x/hasSignature nvaicvALhZ8cpCbVTks/OUNSXPwAK+7ovGHDOiSnfKxKieuIKgoxLz/XD3ycyLaBMb87CiUJzodfrvdsOVjq96PbXaoTFO69wxvRElLuh2K62oQ0T41GB2nvInbagUBzodTnu4wZw115U1NnMKFO8dvhhQGjfmjJCduhtofJ1Ho= https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#sig http://purl.org/nanopub/x/hasSignatureTarget https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#sig http://purl.org/nanopub/x/signedBy https://orcid.org/0009-0005-0705-7768 https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM http://purl.org/dc/terms/created 2024-09-29T19:14:24.257Z https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM http://purl.org/dc/terms/creator https://orcid.org/0009-0005-0705-7768 https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM http://purl.org/dc/terms/license https://creativecommons.org/licenses/by/4.0/ https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM http://purl.org/nanopub/x/introduces https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM#SAC++ https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM http://purl.org/nanopub/x/wasCreatedAt https://nanodash.knowledgepixels.com/ https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://purl.org/nanopub/x/DraftNanopub https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM http://www.w3.org/2000/01/rdf-schema#label Class: Estimating Reaction Barriers with Deep Reinforcement Learning https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM https://w3id.org/np/o/ntemplate/wasCreatedFromProvenanceTemplate http://purl.org/np/RA4LGtuOqTIMqVAkjnfBXk1YDcAPNadP5CGiaJiBkdHCQ https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM https://w3id.org/np/o/ntemplate/wasCreatedFromPubinfoTemplate http://purl.org/np/RAA2MfqdBCzmz9yVWjKLXNbyfBNcwsMmOqcNUxkk1maIM https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM https://w3id.org/np/o/ntemplate/wasCreatedFromPubinfoTemplate http://purl.org/np/RAbi5DDAdvk1G9P8KsHY_3-hDG6Ev5j0Ax0mKhJuM2gbE https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM https://w3id.org/np/o/ntemplate/wasCreatedFromPubinfoTemplate http://purl.org/np/RAh1gm83JiG5M6kDxXhaYT1l49nCzyrckMvTzcPn-iv90 https://w3id.org/np/RA0JAKZR_z1jwkGeEVFh4rApkHM8CDGX2PJqXSpty3iKM https://w3id.org/np/o/ntemplate/wasCreatedFromTemplate https://w3id.org/np/RAxfD9wQMHU4DmWta5uRpo723ZgKpizglley4gtcxG0hg