{"id":"https://openalex.org/W4408737875","doi":"https://doi.org/10.1021/acs.jcim.4c02042","title":"Hierarchical Deep Potential with Structure Constraints for Efficient Coarse-Grained Modeling","display_name":"Hierarchical Deep Potential with Structure Constraints for Efficient Coarse-Grained Modeling","publication_year":2025,"publication_date":"2025-03-22","ids":{"openalex":"https://openalex.org/W4408737875","doi":"https://doi.org/10.1021/acs.jcim.4c02042","pmid":"https://pubmed.ncbi.nlm.nih.gov/40119793"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c02042","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02042","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101573943","display_name":"Qi Huang","orcid":"https://orcid.org/0009-0002-7302-329X"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210147322","display_name":"Shanghai Institute of Microsystem and Information Technology","ror":"https://ror.org/04nytyj38","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210147322"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qi Huang","raw_affiliation_strings":["College of Materials Science and Optoelectronic Technology","National Key Laboratory of Materials for Integrated Circuits","Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences","University of Chinese Academy of Sciences","College of Materials Science and Optoelectronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China","National Key Laboratory of Materials for Integrated Circuits, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China"],"raw_orcid":"https://orcid.org/0009-0002-7302-329X","affiliations":[{"raw_affiliation_string":"College of Materials Science and Optoelectronic Technology","institution_ids":[]},{"raw_affiliation_string":"National Key Laboratory of Materials for Integrated Circuits","institution_ids":[]},{"raw_affiliation_string":"Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences","institution_ids":["https://openalex.org/I4210147322"]},{"raw_affiliation_string":"University of Chinese Academy of Sciences","institution_ids":["https://openalex.org/I4210165038"]},{"raw_affiliation_string":"College of Materials Science and Optoelectronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China","institution_ids":["https://openalex.org/I4210165038"]},{"raw_affiliation_string":"National Key Laboratory of Materials for Integrated Circuits, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210147322"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009763264","display_name":"Yedi Li","orcid":null},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210147322","display_name":"Shanghai Institute of Microsystem and Information Technology","ror":"https://ror.org/04nytyj38","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210147322"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yedi Li","raw_affiliation_strings":["National Key Laboratory of Materials for Integrated Circuits","Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences","National Key Laboratory of Materials for Integrated Circuits, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Key Laboratory of Materials for Integrated Circuits","institution_ids":[]},{"raw_affiliation_string":"Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences","institution_ids":["https://openalex.org/I4210147322"]},{"raw_affiliation_string":"National Key Laboratory of Materials for Integrated Circuits, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210147322"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Lei Zhu","orcid":null},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210147322","display_name":"Shanghai Institute of Microsystem and Information Technology","ror":"https://ror.org/04nytyj38","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210147322"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Lei Zhu","raw_affiliation_strings":["College of Materials Science and Optoelectronic Technology","National Key Laboratory of Materials for Integrated Circuits","Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences","University of Chinese Academy of Sciences","College of Materials Science and Optoelectronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China","National Key Laboratory of Materials for Integrated Circuits, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Materials Science and Optoelectronic Technology","institution_ids":[]},{"raw_affiliation_string":"National Key Laboratory of Materials for Integrated Circuits","institution_ids":[]},{"raw_affiliation_string":"Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences","institution_ids":["https://openalex.org/I4210147322"]},{"raw_affiliation_string":"University of Chinese Academy of Sciences","institution_ids":["https://openalex.org/I4210165038"]},{"raw_affiliation_string":"College of Materials Science and Optoelectronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China","institution_ids":["https://openalex.org/I4210165038"]},{"raw_affiliation_string":"National Key Laboratory of Materials for Integrated Circuits, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210147322"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100311530","display_name":"Wenjie Yu","orcid":"https://orcid.org/0009-0006-1884-3315"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210147322","display_name":"Shanghai Institute of Microsystem and Information Technology","ror":"https://ror.org/04nytyj38","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210147322"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wenjie Yu","raw_affiliation_strings":["College of Materials Science and Optoelectronic Technology","National Key Laboratory of Materials for Integrated Circuits","Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences","University of Chinese Academy of Sciences","College of Materials Science and Optoelectronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China","National Key Laboratory of Materials for Integrated Circuits, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Materials Science and Optoelectronic Technology","institution_ids":[]},{"raw_affiliation_string":"National Key Laboratory of Materials for Integrated Circuits","institution_ids":[]},{"raw_affiliation_string":"Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences","institution_ids":["https://openalex.org/I4210147322"]},{"raw_affiliation_string":"University of Chinese Academy of Sciences","institution_ids":["https://openalex.org/I4210165038"]},{"raw_affiliation_string":"College of Materials Science and Optoelectronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China","institution_ids":["https://openalex.org/I4210165038"]},{"raw_affiliation_string":"National Key Laboratory of Materials for Integrated Circuits, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210147322"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210147322","https://openalex.org/I4210165038"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.02258702,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"65","issue":"7","first_page":"3203","last_page":"3214"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12080","display_name":"Injection Molding Process and Properties","score":0.9769999980926514,"subfield":{"id":"https://openalex.org/subfields/2210","display_name":"Mechanical 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/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.975600004196167,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6138233542442322},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.32178229093551636}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6138233542442322},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.32178229093551636}],"mesh":[{"descriptor_ui":"D011108","descriptor_name":"Polymers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011108","descriptor_name":"Polymers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011137","descriptor_name":"Polystyrenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011137","descriptor_name":"Polystyrenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c02042","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02042","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40119793","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40119793","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,"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":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/2","score":0.6499999761581421,"display_name":"Zero hunger"}],"awards":[{"id":"https://openalex.org/G8049449993","display_name":null,"funder_award_id":"62474183","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":67,"referenced_works":["https://openalex.org/W1519815927","https://openalex.org/W1559700605","https://openalex.org/W1837560931","https://openalex.org/W1936090558","https://openalex.org/W1969455492","https://openalex.org/W1975997599","https://openalex.org/W1978215757","https://openalex.org/W1986356457","https://openalex.org/W1993765343","https://openalex.org/W1995407066","https://openalex.org/W1997073285","https://openalex.org/W2003949305","https://openalex.org/W2017158178","https://openalex.org/W2022320562","https://openalex.org/W2025444507","https://openalex.org/W2026737855","https://openalex.org/W2036479410","https://openalex.org/W2058614389","https://openalex.org/W2061308254","https://openalex.org/W2061768183","https://openalex.org/W2062291586","https://openalex.org/W2066005503","https://openalex.org/W2085822586","https://openalex.org/W2088226405","https://openalex.org/W2089006288","https://openalex.org/W2093979176","https://openalex.org/W2095927856","https://openalex.org/W2096184149","https://openalex.org/W2114711439","https://openalex.org/W2137074957","https://openalex.org/W2145173973","https://openalex.org/W2174254251","https://openalex.org/W2315744487","https://openalex.org/W2329330188","https://openalex.org/W2333744559","https://openalex.org/W2519084708","https://openalex.org/W2541404351","https://openalex.org/W2560194540","https://openalex.org/W2725385188","https://openalex.org/W2742127985","https://openalex.org/W2750435656","https://openalex.org/W2789106493","https://openalex.org/W2809212986","https://openalex.org/W2901995873","https://openalex.org/W2944279492","https://openalex.org/W2989913562","https://openalex.org/W3021947507","https://openalex.org/W3045213745","https://openalex.org/W3103390675","https://openalex.org/W3105774298","https://openalex.org/W3112630525","https://openalex.org/W3125727666","https://openalex.org/W3126679164","https://openalex.org/W3128698945","https://openalex.org/W3133931590","https://openalex.org/W3153684938","https://openalex.org/W3201073812","https://openalex.org/W3215255282","https://openalex.org/W4225405705","https://openalex.org/W4300537282","https://openalex.org/W4315631504","https://openalex.org/W4383995031","https://openalex.org/W4386757757","https://openalex.org/W4386765036","https://openalex.org/W4389784588","https://openalex.org/W4396708749","https://openalex.org/W4405574099"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W4391913857","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W4396696052"],"abstract_inverted_index":{"Coarse-grained":[0],"molecular":[1],"dynamics":[2],"is":[3,79],"a":[4,41,63,73],"powerful":[5],"approach":[6,113],"for":[7,30,57,156],"simulating":[8],"large-scale":[9],"systems":[10,131],"by":[11],"reducing":[12],"the":[13,20,89,95,102,107,119,126,142,150],"number":[14],"of":[15,17,22,91,97,106,129,144,152],"degrees":[16],"freedom.":[18],"Nonetheless,":[19],"development":[21,151],"accurate":[23],"coarse-grained":[24,54,108,153],"force":[25,55,154],"fields":[26,56,155],"remains":[27,134],"challenging,":[28],"particularly":[29],"complex":[31],"systems,":[32,116],"such":[33],"as":[34],"polymers.":[35],"In":[36],"this":[37],"study,":[38],"we":[39],"introduce":[40],"novel":[42],"framework,":[43],"hierarchical":[44,82],"deep":[45,74],"potential":[46,96],"with":[47,72],"structure":[48],"constraints":[49],"(HDP-SC),":[50],"designed":[51],"to":[52],"construct":[53],"polymer":[58,157],"materials.":[59,158],"Our":[60,139],"methodology":[61],"integrates":[62],"prior":[64],"energy":[65],"term":[66],"obtained":[67],"through":[68],"direct":[69],"Boltzmann":[70],"inversion":[71],"neural":[75],"network":[76],"potential,":[77],"which":[78],"trained":[80],"using":[81,114],"bead":[83],"environment":[84],"descriptors.":[85],"This":[86],"framework":[87],"facilitates":[88],"reproduction":[90],"structural":[92,127],"distributions":[93],"and":[94,104],"mean":[98],"force,":[99],"thus":[100],"enhancing":[101],"accuracy":[103],"efficiency":[105],"model.":[109],"We":[110],"validate":[111],"our":[112],"polystyrene":[115],"demonstrating":[117],"that":[118],"HDP-SC":[120],"model":[121],"not":[122],"only":[123],"successfully":[124],"reproduces":[125],"properties":[128],"these":[130],"but":[132],"also":[133],"applicable":[135],"at":[136],"larger":[137],"scales.":[138],"findings":[140],"underscore":[141],"promise":[143],"machine":[145],"learning-based":[146],"techniques":[147],"in":[148],"advancing":[149]},"counts_by_year":[],"updated_date":"2026-07-28T07:46:37.118299","created_date":"2025-10-10T00:00:00"}
