{"id":"https://openalex.org/W4396723792","doi":"https://doi.org/10.1038/s42256-024-00837-3","title":"Predicting equilibrium distributions for molecular systems with deep learning","display_name":"Predicting equilibrium distributions for molecular systems with deep learning","publication_year":2024,"publication_date":"2024-05-08","ids":{"openalex":"https://openalex.org/W4396723792","doi":"https://doi.org/10.1038/s42256-024-00837-3"},"language":"en","primary_location":{"id":"doi:10.1038/s42256-024-00837-3","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s42256-024-00837-3","pdf_url":"https://www.nature.com/articles/s42256-024-00837-3.pdf","source":{"id":"https://openalex.org/S2912241403","display_name":"Nature Machine Intelligence","issn_l":"2522-5839","issn":["2522-5839"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Machine Intelligence","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://www.nature.com/articles/s42256-024-00837-3.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5051093347","display_name":"Shuxin Zheng","orcid":"https://orcid.org/0000-0001-7828-5374"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Shuxin Zheng","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048009884","display_name":"Jiyan He","orcid":"https://orcid.org/0009-0003-4539-1826"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiyan He","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China","University of Science and Technology of China, Hefei, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]},{"raw_affiliation_string":"University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068572605","display_name":"Chang Liu","orcid":"https://orcid.org/0000-0001-5207-5440"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chang Liu","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100328458","display_name":"Yu Shi","orcid":"https://orcid.org/0000-0003-1940-0074"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yu Shi","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088773358","display_name":"Ziheng Lu","orcid":"https://orcid.org/0000-0003-2239-8526"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ziheng Lu","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021310479","display_name":"Weitao Feng","orcid":null},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Weitao Feng","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China","University of Science and Technology of China, Hefei, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]},{"raw_affiliation_string":"University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020656041","display_name":"Fusong Ju","orcid":"https://orcid.org/0000-0002-0467-7858"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Fusong Ju","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100711907","display_name":"Jiaxi Wang","orcid":"https://orcid.org/0000-0002-2016-1747"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiaxi Wang","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053196390","display_name":"Jianwei Zhu","orcid":"https://orcid.org/0000-0002-8272-9190"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jianwei Zhu","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089495153","display_name":"Yaosen Min","orcid":"https://orcid.org/0000-0003-4741-6188"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yaosen Min","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100420099","display_name":"He Zhang","orcid":"https://orcid.org/0000-0001-7864-0305"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"He Zhang","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087976552","display_name":"Shidi Tang","orcid":"https://orcid.org/0000-0001-5493-7411"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shidi Tang","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069647057","display_name":"Hongxia Hao","orcid":"https://orcid.org/0000-0002-4382-200X"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongxia Hao","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017869132","display_name":"Peiran Jin","orcid":null},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Peiran Jin","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100435616","display_name":"Chi Chen","orcid":"https://orcid.org/0000-0001-8008-7043"},"institutions":[{"id":"https://openalex.org/I1290206253","display_name":"Microsoft (United States)","ror":"https://ror.org/00d0nc645","country_code":"US","type":"company","lineage":["https://openalex.org/I1290206253"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chi Chen","raw_affiliation_strings":["Microsoft Quantum, Redmond, WA, USA"],"affiliations":[{"raw_affiliation_string":"Microsoft Quantum, Redmond, WA, USA","institution_ids":["https://openalex.org/I1290206253"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055016850","display_name":"Frank No\u00e9","orcid":"https://orcid.org/0000-0003-4169-9324"},"institutions":[{"id":"https://openalex.org/I4210087053","display_name":"Microsoft (Germany)","ror":"https://ror.org/001dd4s60","country_code":"DE","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210087053"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Frank No\u00e9","raw_affiliation_strings":["Microsoft Research AI4Science, Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Berlin, Germany","institution_ids":["https://openalex.org/I4210087053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072407378","display_name":"Haiguang Liu","orcid":"https://orcid.org/0000-0001-7324-6632"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Haiguang Liu","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101884287","display_name":"Tie\u2010Yan Liu","orcid":"https://orcid.org/0000-0002-0476-8020"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tie-Yan Liu","raw_affiliation_strings":["Microsoft Research AI4Science, Beijing, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research AI4Science, Beijing, China","institution_ids":["https://openalex.org/I4210113369"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":18,"corresponding_author_ids":["https://openalex.org/A5051093347"],"corresponding_institution_ids":["https://openalex.org/I4210113369"],"apc_list":{"value":9750,"currency":"EUR","value_usd":11690},"apc_paid":{"value":9750,"currency":"EUR","value_usd":11690},"fwci":13.6678,"has_fulltext":false,"cited_by_count":118,"citation_normalized_percentile":{"value":0.99797915,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"6","issue":"5","first_page":"558","last_page":"567"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9997000098228455,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer 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":0.6477964520454407},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6008788347244263},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.5763340592384338},{"id":"https://openalex.org/keywords/sampling","display_name":"Sampling (signal processing)","score":0.5390927195549011},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.49505606293678284},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.43350082635879517},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3568353056907654},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.21631062030792236},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.1958368420600891},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1528826653957367}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6477964520454407},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6008788347244263},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.5763340592384338},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.5390927195549011},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.49505606293678284},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.43350082635879517},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3568353056907654},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.21631062030792236},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1958368420600891},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1528826653957367},{"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/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1038/s42256-024-00837-3","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s42256-024-00837-3","pdf_url":"https://www.nature.com/articles/s42256-024-00837-3.pdf","source":{"id":"https://openalex.org/S2912241403","display_name":"Nature Machine Intelligence","issn_l":"2522-5839","issn":["2522-5839"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Machine Intelligence","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1038/s42256-024-00837-3","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s42256-024-00837-3","pdf_url":"https://www.nature.com/articles/s42256-024-00837-3.pdf","source":{"id":"https://openalex.org/S2912241403","display_name":"Nature Machine Intelligence","issn_l":"2522-5839","issn":["2522-5839"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Machine Intelligence","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G6424503130","display_name":null,"funder_award_id":"U20B204","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":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4396723792.pdf"},"referenced_works_count":41,"referenced_works":["https://openalex.org/W1513873506","https://openalex.org/W1983452151","https://openalex.org/W1991111872","https://openalex.org/W2013035813","https://openalex.org/W2015197254","https://openalex.org/W2017957151","https://openalex.org/W2024060531","https://openalex.org/W2036239645","https://openalex.org/W2051864856","https://openalex.org/W2065281489","https://openalex.org/W2067236515","https://openalex.org/W2121817924","https://openalex.org/W2141876587","https://openalex.org/W2147357149","https://openalex.org/W2154670681","https://openalex.org/W2792143480","https://openalex.org/W2901995873","https://openalex.org/W2963430672","https://openalex.org/W2972246420","https://openalex.org/W3011537081","https://openalex.org/W3011701533","https://openalex.org/W3054319032","https://openalex.org/W3093999435","https://openalex.org/W3110257065","https://openalex.org/W3164917922","https://openalex.org/W3177828909","https://openalex.org/W3178087467","https://openalex.org/W3187251571","https://openalex.org/W4214847177","https://openalex.org/W4240788980","https://openalex.org/W4244155866","https://openalex.org/W4255584963","https://openalex.org/W4292112379","https://openalex.org/W4297434546","https://openalex.org/W4308463927","https://openalex.org/W4310135808","https://openalex.org/W4313367649","https://openalex.org/W4319166426","https://openalex.org/W4323652503","https://openalex.org/W4386568614","https://openalex.org/W6948918578"],"related_works":["https://openalex.org/W4375867731","https://openalex.org/W2611989081","https://openalex.org/W4230611425","https://openalex.org/W2731899572","https://openalex.org/W4294635752","https://openalex.org/W2023156907","https://openalex.org/W4304166257","https://openalex.org/W4383066092","https://openalex.org/W3215138031","https://openalex.org/W1968806281"],"abstract_inverted_index":{"Abstract":[0],"Advances":[1],"in":[2,67,83,165,177],"deep":[3,60,87],"learning":[4,61],"have":[5],"greatly":[6],"improved":[7],"structure":[8,29,152,158],"prediction":[9],"of":[10,25,37,75,103,122,128,132,141],"molecules.":[11],"However,":[12],"many":[13],"macroscopic":[14],"observations":[15],"that":[16],"are":[17,22,50],"important":[18],"for":[19,41,167],"real-world":[20],"applications":[21,140],"not":[23],"functions":[24],"a":[26,59,92,101,104,109,113,162],"single":[27],"molecular":[28,47,76,105,145,170,179],"but":[30],"rather":[31],"determined":[32],"from":[33],"the":[34,72,80,96,119,178],"equilibrium":[35,73,97],"distribution":[36,74,94],"structures.":[38],"Conventional":[39],"methods":[40],"obtaining":[42],"these":[43],"distributions,":[44],"such":[45,107],"as":[46,108],"dynamics":[48],"simulation,":[49],"computationally":[51],"expensive":[52],"and":[53,125,156],"often":[54],"intractable.":[55],"Here":[56],"we":[57],"introduce":[58],"framework,":[62],"called":[63],"Distributional":[64],"Graphormer":[65],"(DiG),":[66],"an":[68],"attempt":[69],"to":[70,90],"predict":[71],"systems.":[77],"Inspired":[78],"by":[79],"annealing":[81],"process":[82],"thermodynamics,":[84],"DiG":[85,142,160],"uses":[86],"neural":[88],"networks":[89],"transform":[91],"simple":[93],"towards":[95],"distribution,":[98],"conditioned":[99],"on":[100,143],"descriptor":[102],"system":[106],"chemical":[110],"graph":[111],"or":[112],"protein":[114,148],"sequence.":[115],"This":[116],"framework":[117],"enables":[118],"efficient":[120],"generation":[121],"diverse":[123],"conformations":[124],"provides":[126],"estimations":[127],"state":[129],"densities,":[130],"orders":[131],"magnitude":[133],"faster":[134],"than":[135],"conventional":[136],"methods.":[137],"We":[138],"demonstrate":[139],"several":[144],"tasks,":[146],"including":[147],"conformation":[149],"sampling,":[150,153],"ligand":[151],"catalyst\u2013adsorbate":[154],"sampling":[155],"property-guided":[157],"generation.":[159],"presents":[161],"substantial":[163],"advancement":[164],"methodology":[166],"statistically":[168],"understanding":[169],"systems,":[171],"opening":[172],"up":[173],"new":[174],"research":[175],"opportunities":[176],"sciences.":[180]},"counts_by_year":[{"year":2026,"cited_by_count":20},{"year":2025,"cited_by_count":75},{"year":2024,"cited_by_count":22},{"year":2022,"cited_by_count":1}],"updated_date":"2026-04-02T15:55:50.835912","created_date":"2025-10-10T00:00:00"}