{"id":"https://openalex.org/W4380355297","doi":"https://doi.org/10.1021/acs.jcim.3c00472","title":"Rapid Prediction of a Liquid Structure from a Single Molecular Configuration Using Deep Learning","display_name":"Rapid Prediction of a Liquid Structure from a Single Molecular Configuration Using Deep Learning","publication_year":2023,"publication_date":"2023-06-12","ids":{"openalex":"https://openalex.org/W4380355297","doi":"https://doi.org/10.1021/acs.jcim.3c00472","pmid":"https://pubmed.ncbi.nlm.nih.gov/37307434"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00472","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00472","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.3c00472","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100410481","display_name":"Chunhui Li","orcid":null},"institutions":[{"id":"https://openalex.org/I148283060","display_name":"Lawrence Berkeley National Laboratory","ror":"https://ror.org/02jbv0t02","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I148283060","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Chunhui Li","raw_affiliation_strings":["Energy Geosciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States"],"affiliations":[{"raw_affiliation_string":"Energy Geosciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States","institution_ids":["https://openalex.org/I148283060"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038624768","display_name":"Benjamin Gilbert","orcid":"https://orcid.org/0000-0003-0853-0826"},"institutions":[{"id":"https://openalex.org/I148283060","display_name":"Lawrence Berkeley National Laboratory","ror":"https://ror.org/02jbv0t02","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I148283060","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Benjamin Gilbert","raw_affiliation_strings":["Energy Geosciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States"],"affiliations":[{"raw_affiliation_string":"Energy Geosciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States","institution_ids":["https://openalex.org/I148283060"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081549062","display_name":"Steven Farrell","orcid":"https://orcid.org/0000-0003-1854-4113"},"institutions":[{"id":"https://openalex.org/I148283060","display_name":"Lawrence Berkeley National Laboratory","ror":"https://ror.org/02jbv0t02","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I148283060","https://openalex.org/I39565521"]},{"id":"https://openalex.org/I4210151627","display_name":"National Energy Research Scientific Computing Center","ror":"https://ror.org/05v3mvq14","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I148283060","https://openalex.org/I39565521","https://openalex.org/I4210151627"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Steven Farrell","raw_affiliation_strings":["NERSC, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States"],"affiliations":[{"raw_affiliation_string":"NERSC, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States","institution_ids":["https://openalex.org/I148283060","https://openalex.org/I4210151627"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069714764","display_name":"Piotr Zarzycki","orcid":"https://orcid.org/0000-0003-3891-7159"},"institutions":[{"id":"https://openalex.org/I148283060","display_name":"Lawrence Berkeley National Laboratory","ror":"https://ror.org/02jbv0t02","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I148283060","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Piotr Zarzycki","raw_affiliation_strings":["Energy Geosciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States"],"affiliations":[{"raw_affiliation_string":"Energy Geosciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States","institution_ids":["https://openalex.org/I148283060"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5100410481"],"corresponding_institution_ids":["https://openalex.org/I148283060"],"apc_list":null,"apc_paid":null,"fwci":0.4726,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.54472824,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"63","issue":"12","first_page":"3742","last_page":"3750"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"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":0.9998999834060669,"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/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9952999949455261,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical 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/T10044","display_name":"Protein Structure and Dynamics","score":0.9832000136375427,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7967416048049927},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.5505053997039795},{"id":"https://openalex.org/keywords/convergence","display_name":"Convergence (economics)","score":0.5485353469848633},{"id":"https://openalex.org/keywords/radial-distribution-function","display_name":"Radial distribution function","score":0.525331974029541},{"id":"https://openalex.org/keywords/work","display_name":"Work (physics)","score":0.5225317478179932},{"id":"https://openalex.org/keywords/domain","display_name":"Domain (mathematical analysis)","score":0.4959164559841156},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4680955708026886},{"id":"https://openalex.org/keywords/homogeneous","display_name":"Homogeneous","score":0.4622070789337158},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.4500822424888611},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.36929309368133545},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.32885223627090454},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.28213322162628174},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.21350431442260742},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.20732110738754272},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.17389824986457825},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.11678192019462585}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7967416048049927},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5505053997039795},{"id":"https://openalex.org/C2777303404","wikidata":"https://www.wikidata.org/wiki/Q759757","display_name":"Convergence (economics)","level":2,"score":0.5485353469848633},{"id":"https://openalex.org/C135508586","wikidata":"https://www.wikidata.org/wiki/Q651160","display_name":"Radial distribution function","level":3,"score":0.525331974029541},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.5225317478179932},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.4959164559841156},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4680955708026886},{"id":"https://openalex.org/C66882249","wikidata":"https://www.wikidata.org/wiki/Q169336","display_name":"Homogeneous","level":2,"score":0.4622070789337158},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.4500822424888611},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.36929309368133545},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.32885223627090454},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.28213322162628174},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.21350431442260742},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.20732110738754272},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.17389824986457825},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.11678192019462585},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C50522688","wikidata":"https://www.wikidata.org/wiki/Q189833","display_name":"Economic growth","level":1,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013696","descriptor_name":"Temperature","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":"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":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","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":false}],"locations_count":7,"locations":[{"id":"doi:10.1021/acs.jcim.3c00472","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00472","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:37307434","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37307434","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},{"id":"pmh:oai:escholarship.org:ark:/13030/qt44r9n1v0","is_oa":true,"landing_page_url":"https://escholarship.org/uc/item/44r9n1v0","pdf_url":"https://escholarship.org/content/qt44r9n1v0/qt44r9n1v0.pdf","source":{"id":"https://openalex.org/S4306400115","display_name":"eScholarship (California Digital Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2801248553","host_organization_name":"California Digital Library","host_organization_lineage":["https://openalex.org/I2801248553"],"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":"Journal of Chemical Information and Modeling, vol 63, iss 12","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:10302466","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10302466","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10302466/pdf/ci3c00472.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:ark:/13030/qt44r9n1v0","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"pmh:oai:osti.gov:1984730","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1984730","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"pmh:oai:osti.gov:2228863","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/2228863","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.3c00472","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00472","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1286236842","display_name":null,"funder_award_id":"-AC02-05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G1677143136","display_name":null,"funder_award_id":"05CH11231","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G3083819904","display_name":null,"funder_award_id":"05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G425189044","display_name":null,"funder_award_id":"DE-AC02-05CH","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G4369507515","display_name":null,"funder_award_id":"NERSC","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G4610648879","display_name":null,"funder_award_id":"DE-AC02-05CH112","funder_id":"https://openalex.org/F4320338292","funder_display_name":"Lawrence Berkeley National Laboratory"},{"id":"https://openalex.org/G4979187122","display_name":null,"funder_award_id":"DE-AC02-05CH1123","funder_id":"https://openalex.org/F4320338292","funder_display_name":"Lawrence Berkeley National Laboratory"},{"id":"https://openalex.org/G5076365615","display_name":null,"funder_award_id":"AC02-05CH11231","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G515535788","display_name":null,"funder_award_id":"DE-AC02-05CH1123","funder_id":"https://openalex.org/F4320337744","funder_display_name":"Chemical Sciences, Geosciences, and Biosciences Division"},{"id":"https://openalex.org/G5315912995","display_name":null,"funder_award_id":"11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G6330738325","display_name":null,"funder_award_id":"DE_AC02_05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G6348972864","display_name":null,"funder_award_id":"AC02-05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G6429026066","display_name":null,"funder_award_id":"DE-AC02-05CH112","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G6558272803","display_name":null,"funder_award_id":"DE-AC02","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G6866408141","display_name":null,"funder_award_id":"BES-ERCAP-0024871","funder_id":"https://openalex.org/F4320338292","funder_display_name":"Lawrence Berkeley National Laboratory"},{"id":"https://openalex.org/G7212399052","display_name":null,"funder_award_id":"DE-AC02-05CH11231","funder_id":"https://openalex.org/F4320337744","funder_display_name":"Chemical Sciences, Geosciences, and Biosciences Division"},{"id":"https://openalex.org/G7340683655","display_name":null,"funder_award_id":"E-AC02-05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G7354628648","display_name":null,"funder_award_id":"05CH11231","funder_id":"https://openalex.org/F4320338292","funder_display_name":"Lawrence Berkeley National Laboratory"},{"id":"https://openalex.org/G7406122311","display_name":null,"funder_award_id":"AC02-05CH1123","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G7825954517","display_name":null,"funder_award_id":"DE-AC02-05CH1123","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G7861570460","display_name":null,"funder_award_id":"DE-AC02-05CH1123","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G788683510","display_name":null,"funder_award_id":"BES-ERCAP-0024868","funder_id":"https://openalex.org/F4320338292","funder_display_name":"Lawrence Berkeley National Laboratory"},{"id":"https://openalex.org/G8306346728","display_name":null,"funder_award_id":"AC02-05CH11231","funder_id":"https://openalex.org/F4320338292","funder_display_name":"Lawrence Berkeley National Laboratory"},{"id":"https://openalex.org/G8414908677","display_name":null,"funder_award_id":"DE-AC0","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G969889393","display_name":null,"funder_award_id":"DE-AC02-","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"}],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320317220","display_name":"National Energy Research Scientific Computing Center","ror":"https://ror.org/05v3mvq14"},{"id":"https://openalex.org/F4320337480","display_name":"Basic Energy Sciences","ror":"https://ror.org/05mg91w61"},{"id":"https://openalex.org/F4320337744","display_name":"Chemical Sciences, Geosciences, and Biosciences Division","ror":null},{"id":"https://openalex.org/F4320338292","display_name":"Lawrence Berkeley National Laboratory","ror":"https://ror.org/02jbv0t02"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1988771277","https://openalex.org/W2003949305","https://openalex.org/W2025444507","https://openalex.org/W2029205115","https://openalex.org/W2047968138","https://openalex.org/W2057858097","https://openalex.org/W2064993255","https://openalex.org/W2093221728","https://openalex.org/W2093806300","https://openalex.org/W2530960271","https://openalex.org/W2604320291","https://openalex.org/W2728789193","https://openalex.org/W2746244909","https://openalex.org/W2775708988","https://openalex.org/W2788652239","https://openalex.org/W2891365537","https://openalex.org/W2892113269","https://openalex.org/W2961492614","https://openalex.org/W2987682252","https://openalex.org/W2988055229","https://openalex.org/W2993880730","https://openalex.org/W3012168067","https://openalex.org/W3094128450","https://openalex.org/W3098321015","https://openalex.org/W3101568640","https://openalex.org/W3106310231","https://openalex.org/W3113616921","https://openalex.org/W3133931590","https://openalex.org/W3163857962","https://openalex.org/W3201073812","https://openalex.org/W4205426733","https://openalex.org/W4206889924","https://openalex.org/W4311583194","https://openalex.org/W4318613037"],"related_works":["https://openalex.org/W1598955744","https://openalex.org/W2023156907","https://openalex.org/W4384111961","https://openalex.org/W2144602163","https://openalex.org/W2204136089","https://openalex.org/W1967141122","https://openalex.org/W2050889776","https://openalex.org/W2081307035","https://openalex.org/W4206683096","https://openalex.org/W1990570751"],"abstract_inverted_index":{"Molecular":[0],"dynamics":[1],"simulation":[2],"is":[3],"an":[4],"indispensable":[5],"tool":[6],"for":[7,26],"understanding":[8],"the":[9,17,54,58,78,114,127,133],"collective":[10],"behavior":[11],"of":[12,48,57,81],"atoms":[13],"and":[14,16,101,105,110,137],"molecules":[15],"phases":[18],"they":[19],"form.":[20],"Statistical":[21],"mechanics":[22],"provides":[23],"accurate":[24],"routes":[25],"predicting":[27],"macroscopic":[28],"properties":[29,80],"as":[30],"time-averages":[31],"over":[32],"visited":[33,49],"molecular":[34,59,86],"configurations":[35,143],"-":[36],"microstates.":[37],"However,":[38],"to":[39,53,67,75],"obtain":[40],"convergence,":[41],"we":[42,64],"need":[43],"a":[44,69,84],"sufficiently":[45],"long":[46],"record":[47],"microstates,":[50],"which":[51],"translates":[52],"high-computational":[55],"cost":[56],"simulations.":[60],"In":[61],"this":[62],"work,":[63],"show":[65],"how":[66],"use":[68],"point":[70],"cloud-based":[71],"deep":[72,119],"learning":[73],"strategy":[74],"rapidly":[76],"predict":[77],"structural":[79],"liquids":[82,95],"from":[83],"single":[85],"configuration.":[87],"We":[88],"tested":[89],"our":[90],"approach":[91],"using":[92],"three":[93],"homogeneous":[94],"with":[96,141],"progressively":[97],"more":[98],"complex":[99],"entities":[100],"interactions:":[102],"Ar,":[103],"NO,":[104],"H<sub>2</sub>O":[106],"under":[107],"varying":[108],"pressure":[109],"temperature":[111],"conditions":[112],"within":[113],"liquid":[115,128],"state":[116],"domain.":[117],"Our":[118],"neural":[120],"network":[121],"architecture":[122],"allows":[123],"rapid":[124],"insight":[125],"into":[126],"structure,":[129],"here":[130],"probed":[131],"by":[132,145],"radial":[134],"distribution":[135],"function,":[136],"can":[138],"be":[139],"used":[140],"molecular/atomistic":[142],"generated":[144],"either":[146],"simulation,":[147],"first-principle,":[148],"or":[149],"experimental":[150],"methods.":[151]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1}],"updated_date":"2026-04-13T07:58:08.660418","created_date":"2025-10-10T00:00:00"}