{"id":"https://openalex.org/W4392933277","doi":"https://doi.org/10.48550/arxiv.2403.10358","title":"GradNav: Accelerated Exploration of Potential Energy Surfaces with Gradient-Based Navigation","display_name":"GradNav: Accelerated Exploration of Potential Energy Surfaces with Gradient-Based Navigation","publication_year":2024,"publication_date":"2024-03-15","ids":{"openalex":"https://openalex.org/W4392933277","doi":"https://doi.org/10.48550/arxiv.2403.10358"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2403.10358","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2403.10358","pdf_url":"https://arxiv.org/pdf/2403.10358","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"text"},"type":"preprint","indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2403.10358","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5001832896","display_name":"Janghoon Ock","orcid":"https://orcid.org/0009-0000-0370-4212"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Ock, Janghoon","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016584137","display_name":"Parisa Mollaei","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Mollaei, Parisa","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5008745801","display_name":"Amir Barati Farimani","orcid":"https://orcid.org/0000-0002-2952-8576"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Farimani, Amir Barati","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5001832896"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13200","display_name":"Spacecraft and Cryogenic Technologies","score":0.9366999864578247,"subfield":{"id":"https://openalex.org/subfields/2202","display_name":"Aerospace Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T13200","display_name":"Spacecraft and Cryogenic Technologies","score":0.9366999864578247,"subfield":{"id":"https://openalex.org/subfields/2202","display_name":"Aerospace Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11082","display_name":"Spacecraft Dynamics and Control","score":0.9333000183105469,"subfield":{"id":"https://openalex.org/subfields/2202","display_name":"Aerospace Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11325","display_name":"Inertial Sensor and Navigation","score":0.9205999970436096,"subfield":{"id":"https://openalex.org/subfields/2202","display_name":"Aerospace Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.5181911587715149},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.42532363533973694},{"id":"https://openalex.org/keywords/environmental-science","display_name":"Environmental science","score":0.3785461485385895},{"id":"https://openalex.org/keywords/geodesy","display_name":"Geodesy","score":0.3537176847457886},{"id":"https://openalex.org/keywords/geology","display_name":"Geology","score":0.34476739168167114},{"id":"https://openalex.org/keywords/aerospace-engineering","display_name":"Aerospace engineering","score":0.34189122915267944},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.20951437950134277},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.16725942492485046},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.09082803130149841}],"concepts":[{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.5181911587715149},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.42532363533973694},{"id":"https://openalex.org/C39432304","wikidata":"https://www.wikidata.org/wiki/Q188847","display_name":"Environmental science","level":0,"score":0.3785461485385895},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.3537176847457886},{"id":"https://openalex.org/C127313418","wikidata":"https://www.wikidata.org/wiki/Q1069","display_name":"Geology","level":0,"score":0.34476739168167114},{"id":"https://openalex.org/C146978453","wikidata":"https://www.wikidata.org/wiki/Q3798668","display_name":"Aerospace engineering","level":1,"score":0.34189122915267944},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.20951437950134277},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.16725942492485046},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.09082803130149841}],"mesh":[],"locations_count":3,"locations":[{"id":"pmh:oai:arXiv.org:2403.10358","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2403.10358","pdf_url":"https://arxiv.org/pdf/2403.10358","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"text"},{"id":"pmh:oai:figshare.com:article/25800336","is_oa":true,"landing_page_url":"https://figshare.com/articles/journal_contribution/GradNav_Accelerated_Exploration_of_Potential_Energy_Surfaces_with_Gradient-Based_Navigation/25800336","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"},{"id":"doi:10.48550/arxiv.2403.10358","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2403.10358","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2403.10358","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2403.10358","pdf_url":"https://arxiv.org/pdf/2403.10358","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"text"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4392933277.pdf","grobid_xml":"https://content.openalex.org/works/W4392933277.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2324615561","https://openalex.org/W2086120259","https://openalex.org/W2245170124","https://openalex.org/W2076393078","https://openalex.org/W3186982001","https://openalex.org/W1984402782","https://openalex.org/W2137941439","https://openalex.org/W2004200960","https://openalex.org/W1999891779","https://openalex.org/W2029513011"],"abstract_inverted_index":{"The":[0],"exploration":[1,52,165],"of":[2,53,60,71,129],"molecular":[3,36,126],"systems'":[4],"potential":[5,62,88,122],"energy":[6,32,55,63,123,142,170],"surface":[7,64],"is":[8,27],"important":[9],"for":[10],"comprehending":[11],"their":[12],"complex":[13],"behaviors,":[14],"particularly":[15],"through":[16],"identifying":[17],"various":[18],"metastable":[19],"states.":[20],"However,":[21],"the":[22,46,51,54,58,61,102,109,130],"transition":[23],"between":[24],"these":[25,133],"states":[26],"often":[28],"hindered":[29],"by":[30,146,158],"substantial":[31],"barriers,":[33],"demanding":[34],"prolonged":[35],"simulations":[37,128],"that":[38],"consume":[39],"considerable":[40],"computational":[41],"efforts.":[42],"Our":[43],"study":[44],"introduces":[45],"GradNav":[47],"algorithm,":[48],"which":[49],"enhances":[50],"surface,":[56],"accelerating":[57],"reconstruction":[59],"(PES).":[65],"This":[66],"algorithm":[67],"employs":[68],"a":[69],"strategy":[70],"initiating":[72],"short":[73],"simulation":[74,173],"runs":[75],"from":[76,81,172],"updated":[77],"starting":[78],"points,":[79],"derived":[80],"prior":[82],"observations,":[83],"to":[84,139],"effectively":[85],"navigate":[86],"across":[87],"barriers":[89],"and":[90,108,125,150],"explore":[91],"new":[92],"regions.":[93],"To":[94],"evaluate":[95],"GradNav's":[96,136],"performance,":[97],"we":[98],"introduce":[99],"two":[100],"metrics:":[101],"deepest":[103],"well":[104],"escape":[105,140],"frame":[106],"(DWEF)":[107],"search":[110],"success":[111],"initialization":[112],"ratio":[113],"(SSIR).":[114],"Through":[115],"applications":[116],"on":[117,154],"Langevin":[118],"dynamics":[119,127],"within":[120],"Mueller-type":[121],"surfaces":[124],"Fs-Peptide":[131],"protein,":[132],"metrics":[134],"demonstrate":[135],"enhanced":[137],"ability":[138],"deep":[141],"wells,":[143],"as":[144],"shown":[145],"reduced":[147,152],"DWEF":[148],"values,":[149],"its":[151],"reliance":[153],"initial":[155],"conditions,":[156],"highlighted":[157],"increased":[159],"SSIR":[160],"values.":[161],"Consequently,":[162],"this":[163],"improved":[164],"capability":[166],"enables":[167],"more":[168],"precise":[169],"estimations":[171],"trajectories.":[174]},"counts_by_year":[],"updated_date":"2026-03-10T16:38:18.471706","created_date":"2024-03-19T00:00:00"}
