{"id":"https://openalex.org/W2762377283","doi":"https://doi.org/10.1021/acs.jpcb.8b06521","title":"Reinforcement Learning Based Adaptive Sampling: REAPing Rewards by Exploring Protein Conformational Landscapes","display_name":"Reinforcement Learning Based Adaptive Sampling: REAPing Rewards by Exploring Protein Conformational Landscapes","publication_year":2018,"publication_date":"2018-08-20","ids":{"openalex":"https://openalex.org/W2762377283","doi":"https://doi.org/10.1021/acs.jpcb.8b06521","mag":"2762377283","pmid":"https://pubmed.ncbi.nlm.nih.gov/30126271"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpcb.8b06521","doi":"https://doi.org/10.1021/acs.jpcb.8b06521","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcb.8b06521","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/1710.00495","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5086845858","display_name":"Zahra Shamsi","orcid":"https://orcid.org/0009-0002-7296-2981","observed_orcids":["https://orcid.org/0009-0002-7296-2981"]},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zahra Shamsi","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States","***University of Illinois at Urbana-Champaign"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States","institution_ids":["https://openalex.org/I157725225"]},{"raw_affiliation_string":"***University of Illinois at Urbana-Champaign","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101981425","display_name":"Kevin Jose Cheng","orcid":"https://orcid.org/0000-0001-5123-7831","observed_orcids":["https://orcid.org/0000-0001-5123-7831"]},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kevin J. Cheng","raw_affiliation_strings":["Center for Biophysics and Quantitative Biology, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States","***University of Illinois at Urbana-Champaign"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Biophysics and Quantitative Biology, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States","institution_ids":["https://openalex.org/I157725225"]},{"raw_affiliation_string":"***University of Illinois at Urbana-Champaign","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5053940473","display_name":"Diwakar Shukla","orcid":"https://orcid.org/0000-0003-4079-5381","observed_orcids":["https://orcid.org/0000-0003-4079-5381"]},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]},{"id":"https://openalex.org/I19908199","display_name":"National Center for Supercomputing Applications","ror":"https://ror.org/03g9ch715","country_code":"BG","type":"facility","lineage":["https://openalex.org/I19908199"]},{"id":"https://openalex.org/I4210135837","display_name":"National Center for Supercomputing Applications","ror":"https://ror.org/03r10zj06","country_code":"US","type":"facility","lineage":["https://openalex.org/I157725225","https://openalex.org/I4210135837"]}],"countries":["BG","US"],"is_corresponding":true,"raw_author_name":"Diwakar Shukla","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering,\u00a0 Center for Biophysics and Quantitative Biology \u00a0and\u00a0 Department of Plant Biology, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States","Beckman Institute for Advanced Science and Technology","National Center for Supercomputing Applications (NCSA)"],"raw_orcid":"https://orcid.org/0000-0003-4079-5381","affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering,\u00a0 Center for Biophysics and Quantitative Biology \u00a0and\u00a0 Department of Plant Biology, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States","institution_ids":["https://openalex.org/I157725225"]},{"raw_affiliation_string":"Beckman Institute for Advanced Science and Technology","institution_ids":[]},{"raw_affiliation_string":"National Center for Supercomputing Applications (NCSA)","institution_ids":["https://openalex.org/I19908199","https://openalex.org/I4210135837"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5053940473"],"corresponding_institution_ids":["https://openalex.org/I157725225","https://openalex.org/I19908199","https://openalex.org/I4210135837"],"apc_list":null,"apc_paid":null,"fwci":3.356,"has_fulltext":true,"cited_by_count":125,"citation_normalized_percentile":{"value":0.94080875,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":93,"max":100},"biblio":{"volume":"122","issue":"35","first_page":"8386","last_page":"8395"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9940999746322632,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9940999746322632,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0026000000070780516,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.0008999999845400453,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/adaptive-sampling","display_name":"adaptive sampling","score":0.8180000185966492},{"id":"https://openalex.org/keywords/protein-conformational-landscape","display_name":"protein conformational landscape","score":0.8640000224113464},{"id":"https://openalex.org/keywords/reinforcement-learning","display_name":"reinforcement learning","score":0.9409999847412109},{"id":"https://openalex.org/keywords/collective-variables","display_name":"collective variables","score":0.6620000004768372},{"id":"https://openalex.org/keywords/order-parameter","display_name":"order parameter","score":0.6370000243186951},{"id":"https://openalex.org/keywords/conformational-search","display_name":"conformational search","score":0.7639999985694885},{"id":"https://openalex.org/keywords/alanine-dipeptide","display_name":"alanine dipeptide","score":0.8420000076293945},{"id":"https://openalex.org/keywords/src-kinase","display_name":"Src kinase","score":0.9860000014305115}],"concepts":[{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.7735973596572876},{"id":"https://openalex.org/C2780513914","wikidata":"https://www.wikidata.org/wiki/Q18210350","display_name":"Bottleneck","level":2,"score":0.702288806438446},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.6551433801651001},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6323914527893066},{"id":"https://openalex.org/C2781395549","wikidata":"https://www.wikidata.org/wiki/Q4680762","display_name":"Adaptive sampling","level":3,"score":0.4737580418586731},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.44916942715644836},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.4466726779937744},{"id":"https://openalex.org/C139807058","wikidata":"https://www.wikidata.org/wiki/Q352374","display_name":"Adaptation (eye)","level":2,"score":0.42333534359931946},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.412274569272995},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.34495896100997925},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.18999043107032776},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.11347496509552002},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.10054898262023926},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.0},{"id":"https://openalex.org/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.0},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.0},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","level":1,"score":0.0}],"mesh":[],"locations_count":6,"locations":[{"id":"doi:10.1021/acs.jpcb.8b06521","doi":"https://doi.org/10.1021/acs.jpcb.8b06521","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcb.8b06521","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"},{"id":"pmid:30126271","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30126271","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The journal of physical chemistry. B","raw_type":"Journal Article"},{"id":"pmh:oai:arXiv.org:1710.00495","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/1710.00495","pdf_url":"https://arxiv.org/pdf/1710.00495","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":null,"raw_type":"text"},{"id":"mag:2762377283","doi":null,"is_oa":true,"landing_page_url":"http://export.arxiv.org/pdf/1710.00495","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"arXiv (Cornell University)","raw_type":null},{"id":"doi:10.48550/arxiv.1710.00495","doi":"https://doi.org/10.48550/arxiv.1710.00495","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.1710.00495","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":false,"raw_source_name":null,"raw_type":"Preprint"},{"id":"mag:2971336184","doi":null,"is_oa":false,"landing_page_url":"https://pubag.nal.usda.gov/catalog/6126422","pdf_url":null,"source":{"id":"https://openalex.org/S24459064","display_name":"The Journal of Physical Chemistry","issn_l":"0022-3654","issn":["0022-3654","1541-5740"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":"The Journal of Physical Chemistry","raw_type":null}],"best_oa_location":{"id":"pmh:oai:arXiv.org:1710.00495","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/1710.00495","pdf_url":"https://arxiv.org/pdf/1710.00495","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1448048428","display_name":"Leadership Class Scientific and Engineering Computing: Breaking Through the Limits","funder_award_id":"0725070","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G4911334988","display_name":"Sustained-Petascale In Action: Blue Waters Enabling Transformative Science And Engineering","funder_award_id":"1238993","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G5367696895","display_name":null,"funder_award_id":"OCI-0725070","funder_id":"https://openalex.org/F4320332222","funder_display_name":"University of Illinois at Urbana-Champaign"},{"id":"https://openalex.org/G8324313409","display_name":null,"funder_award_id":"ACI-1238993","funder_id":"https://openalex.org/F4320332222","funder_display_name":"University of Illinois at Urbana-Champaign"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306081","display_name":"Ford Foundation","ror":"https://ror.org/02fvtx219"},{"id":"https://openalex.org/F4320307785","display_name":"3M","ror":"https://ror.org/00mgss748"},{"id":"https://openalex.org/F4320332222","display_name":"University of Illinois at Urbana-Champaign","ror":"https://ror.org/047426m28"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2762377283.pdf","grobid_xml":"https://content.openalex.org/works/W2762377283.grobid-xml"},"referenced_works_count":65,"referenced_works":["https://openalex.org/W32403112","https://openalex.org/W1513468570","https://openalex.org/W1542941925","https://openalex.org/W1973712811","https://openalex.org/W1975969507","https://openalex.org/W1976203248","https://openalex.org/W1977969550","https://openalex.org/W1978159078","https://openalex.org/W1978607920","https://openalex.org/W1990593157","https://openalex.org/W1992899488","https://openalex.org/W1998239582","https://openalex.org/W2000545830","https://openalex.org/W2001398410","https://openalex.org/W2003240840","https://openalex.org/W2016336300","https://openalex.org/W2018674686","https://openalex.org/W2021019774","https://openalex.org/W2026623751","https://openalex.org/W2028415754","https://openalex.org/W2032373538","https://openalex.org/W2039369142","https://openalex.org/W2040809566","https://openalex.org/W2041881307","https://openalex.org/W2054466658","https://openalex.org/W2060079863","https://openalex.org/W2062393760","https://openalex.org/W2067076385","https://openalex.org/W2067174909","https://openalex.org/W2067236515","https://openalex.org/W2068805909","https://openalex.org/W2069620421","https://openalex.org/W2073384958","https://openalex.org/W2081645999","https://openalex.org/W2083128709","https://openalex.org/W2086815823","https://openalex.org/W2095487261","https://openalex.org/W2116269912","https://openalex.org/W2120836664","https://openalex.org/W2121400889","https://openalex.org/W2123292519","https://openalex.org/W2129495111","https://openalex.org/W2131824503","https://openalex.org/W2144288821","https://openalex.org/W2160341881","https://openalex.org/W2246932694","https://openalex.org/W2265218244","https://openalex.org/W2337942016","https://openalex.org/W2417954325","https://openalex.org/W2425846372","https://openalex.org/W2502168633","https://openalex.org/W2570547882","https://openalex.org/W2571642833","https://openalex.org/W2607146193","https://openalex.org/W2619232669","https://openalex.org/W2744369598","https://openalex.org/W2745184447","https://openalex.org/W2759853974","https://openalex.org/W2774666201","https://openalex.org/W2782038297","https://openalex.org/W2791947132","https://openalex.org/W2792143480","https://openalex.org/W2794023674","https://openalex.org/W4234993879","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2971336184","https://openalex.org/W4281639102","https://openalex.org/W4293916777","https://openalex.org/W2789455360","https://openalex.org/W4310782520","https://openalex.org/W4389539697","https://openalex.org/W2969610215","https://openalex.org/W3131256334","https://openalex.org/W4413391710","https://openalex.org/W4362692043"],"abstract_inverted_index":{"One":[0],"of":[1,5,14,55,74,79,88,104,162,170,175,180,183],"the":[2,11,35,52,62,67,72,102,108,140,153,159,163,181],"key":[3,173],"limitations":[4],"Molecular":[6],"Dynamics":[7],"(MD)":[8],"simulations":[9,114],"is":[10,177],"computational":[12],"intractability":[13],"sampling":[15,84,109,118],"protein":[16],"conformational":[17,48,149],"landscapes":[18,122],"associated":[19],"with":[20,193],"either":[21],"large":[22],"system":[23],"size":[24],"or":[25,98],"long":[26,111],"time":[27],"scales.":[28],"To":[29,64],"overcome":[30],"this":[31],"bottleneck,":[32],"we":[33],"present":[34],"REinforcement":[36],"learning":[37,51],"based":[38],"Adaptive":[39],"samPling":[40],"(REAP)":[41],"algorithm":[42,68,142],"that":[43,93],"aims":[44],"to":[45,110,147],"efficiently":[46],"sample":[47],"space":[49,150],"by":[50,106],"relative":[53],"importance":[54,182],"each":[56],"order":[57],"parameter":[58],"as":[59,130],"it":[60,188],"samples":[61],"landscape.":[63],"achieve":[65],"this,":[66],"uses":[69],"concepts":[70],"from":[71],"field":[73],"reinforcement":[75],"learning,":[76,81],"a":[77,167],"subset":[78],"machine":[80],"which":[82,186],"rewards":[83],"along":[85],"important":[86],"degrees":[87],"freedom":[89],"and":[90,115,124,126,133],"disregards":[91],"others":[92],"do":[94],"not":[95],"facilitate":[96],"exploration":[97],"exploitation.":[99],"We":[100],"demonstrate":[101],"effectiveness":[103],"REAP":[105,141,176],"comparing":[107,158],"continuous":[112],"MD":[113],"least-counts":[116],"adaptive":[117],"on":[119],"two":[120,155],"model":[121],"(L-shaped":[123],"circular)":[125],"realistic":[127],"systems":[128,192],"such":[129],"alanine":[131],"dipeptide":[132],"Src":[134],"kinase.":[135],"In":[136],"all":[137],"four":[138],"systems,":[139],"consistently":[143],"demonstrates":[144],"its":[145],"ability":[146],"explore":[148],"faster":[151],"than":[152],"other":[154],"methods":[156],"when":[157],"expected":[160],"values":[161],"landscape":[164],"discovered":[165],"for":[166,191],"given":[168],"amount":[169],"time.":[171],"The":[172],"advantage":[174],"on-the-fly":[178],"estimation":[179],"collective":[184],"variables,":[185],"makes":[187],"particularly":[189],"useful":[190],"limited":[194],"structural":[195],"information.":[196]},"counts_by_year":[{"year":2026,"cited_by_count":19},{"year":2025,"cited_by_count":13},{"year":2024,"cited_by_count":19},{"year":2023,"cited_by_count":14},{"year":2022,"cited_by_count":17},{"year":2021,"cited_by_count":16},{"year":2020,"cited_by_count":18},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":2}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2017-10-20T00:00:00"}