{"id":"https://openalex.org/W4409408324","doi":"https://doi.org/10.1038/s43588-025-00790-0","title":"Extending atomic decomposition and many-body representation with a chemistry-motivated approach to machine learning potentials","display_name":"Extending atomic decomposition and many-body representation with a chemistry-motivated approach to machine learning potentials","publication_year":2025,"publication_date":"2025-04-14","ids":{"openalex":"https://openalex.org/W4409408324","doi":"https://doi.org/10.1038/s43588-025-00790-0","pmid":"https://pubmed.ncbi.nlm.nih.gov/40229410"},"language":"en","primary_location":{"id":"doi:10.1038/s43588-025-00790-0","is_oa":false,"landing_page_url":"https://doi.org/10.1038/s43588-025-00790-0","pdf_url":null,"source":{"id":"https://openalex.org/S4210228084","display_name":"Nature Computational Science","issn_l":"2662-8457","issn":["2662-8457"],"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Computational Science","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://orbilu.uni.lu/handle/10993/64782","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5004060782","display_name":"Qi Yu","orcid":"https://orcid.org/0000-0002-2030-0671"},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Qi Yu","raw_affiliation_strings":["Department of Chemistry, Fudan University, Shanghai, China. qi_yu@fudan.edu.cn","Shanghai Innovation Institute, Shanghai, China. qi_yu@fudan.edu.cn"],"raw_orcid":"https://orcid.org/0000-0002-2030-0671","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Fudan University, Shanghai, China. qi_yu@fudan.edu.cn","institution_ids":["https://openalex.org/I24943067"]},{"raw_affiliation_string":"Shanghai Innovation Institute, Shanghai, China. qi_yu@fudan.edu.cn","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007046399","display_name":"Ruitao Ma","orcid":null},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ruitao Ma","raw_affiliation_strings":["Department of Chemistry, Fudan University, Shanghai, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Fudan University, Shanghai, China","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071923786","display_name":"Chen Qu","orcid":"https://orcid.org/0000-0001-8889-4851"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Chen Qu","raw_affiliation_strings":["Independent Researcher, Toronto, Ontario, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Independent Researcher, Toronto, Ontario, Canada","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029027689","display_name":"Riccardo Conte","orcid":"https://orcid.org/0000-0003-3026-3875"},"institutions":[{"id":"https://openalex.org/I189158943","display_name":"University of Milan","ror":"https://ror.org/00wjc7c48","country_code":"IT","type":"education","lineage":["https://openalex.org/I189158943"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Riccardo Conte","raw_affiliation_strings":["Dipartimento di Chimica, Universit\u00e0 degli Studi di Milano, Milan, Italy"],"raw_orcid":"https://orcid.org/0000-0003-3026-3875","affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica, Universit\u00e0 degli Studi di Milano, Milan, Italy","institution_ids":["https://openalex.org/I189158943"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023209828","display_name":"Apurba Nandi","orcid":"https://orcid.org/0000-0002-6191-5584"},"institutions":[{"id":"https://openalex.org/I186903577","display_name":"University of Luxembourg","ror":"https://ror.org/036x5ad56","country_code":"LU","type":"education","lineage":["https://openalex.org/I186903577"]}],"countries":["LU"],"is_corresponding":false,"raw_author_name":"Apurba Nandi","raw_affiliation_strings":["Department of Physics and Materials Science, University of Luxembourg, Luxembourg City, Luxembourg"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics and Materials Science, University of Luxembourg, Luxembourg City, Luxembourg","institution_ids":["https://openalex.org/I186903577"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101545854","display_name":"Priyanka Pandey","orcid":"https://orcid.org/0000-0002-6930-792X"},"institutions":[{"id":"https://openalex.org/I150468666","display_name":"Emory University","ror":"https://ror.org/03czfpz43","country_code":"US","type":"education","lineage":["https://openalex.org/I150468666"]},{"id":"https://openalex.org/I4210117810","display_name":"Emerson (United States)","ror":"https://ror.org/02aga1t67","country_code":"US","type":"company","lineage":["https://openalex.org/I4210117810"]},{"id":"https://openalex.org/I90022754","display_name":"Atlanta University Center","ror":"https://ror.org/01wmj1g45","country_code":"US","type":"education","lineage":["https://openalex.org/I90022754"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Priyanka Pandey","raw_affiliation_strings":["Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA, USA","institution_ids":["https://openalex.org/I90022754","https://openalex.org/I4210117810","https://openalex.org/I150468666"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023296050","display_name":"Paul L. Houston","orcid":"https://orcid.org/0000-0003-2566-9539"},"institutions":[{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Paul L. Houston","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, USA","institution_ids":["https://openalex.org/I205783295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039069280","display_name":"Dong H. Zhang","orcid":"https://orcid.org/0000-0001-9426-8822"},"institutions":[{"id":"https://openalex.org/I180585399","display_name":"Dalian Institute of Chemical Physics","ror":"https://ror.org/00prkya54","country_code":"CN","type":"facility","lineage":["https://openalex.org/I180585399","https://openalex.org/I19820366"]},{"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"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Dong H. Zhang","raw_affiliation_strings":["State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, China"],"raw_orcid":"https://orcid.org/0000-0001-9426-8822","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, China","institution_ids":["https://openalex.org/I180585399","https://openalex.org/I19820366"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5064654490","display_name":"Joel M. Bowman","orcid":"https://orcid.org/0000-0001-9692-2672"},"institutions":[{"id":"https://openalex.org/I150468666","display_name":"Emory University","ror":"https://ror.org/03czfpz43","country_code":"US","type":"education","lineage":["https://openalex.org/I150468666"]},{"id":"https://openalex.org/I4210117810","display_name":"Emerson (United States)","ror":"https://ror.org/02aga1t67","country_code":"US","type":"company","lineage":["https://openalex.org/I4210117810"]},{"id":"https://openalex.org/I90022754","display_name":"Atlanta University Center","ror":"https://ror.org/01wmj1g45","country_code":"US","type":"education","lineage":["https://openalex.org/I90022754"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Joel M. Bowman","raw_affiliation_strings":["Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA, USA"],"raw_orcid":"https://orcid.org/0000-0001-9692-2672","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA, USA","institution_ids":["https://openalex.org/I90022754","https://openalex.org/I4210117810","https://openalex.org/I150468666"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5004060782"],"corresponding_institution_ids":["https://openalex.org/I24943067"],"apc_list":{"value":9750,"currency":"EUR","value_usd":11690},"apc_paid":null,"fwci":3.6169,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.9322097,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"5","issue":"5","first_page":"418","last_page":"426"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":1.0,"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":1.0,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9977999925613403,"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"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9937000274658203,"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/decomposition","display_name":"Decomposition","score":0.7050045728683472},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.6175209283828735},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4786832928657532},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4110580086708069},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.39008575677871704},{"id":"https://openalex.org/keywords/cognitive-science","display_name":"Cognitive science","score":0.3762524127960205},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.32741454243659973},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.1985887885093689},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07596185803413391}],"concepts":[{"id":"https://openalex.org/C124681953","wikidata":"https://www.wikidata.org/wiki/Q339062","display_name":"Decomposition","level":2,"score":0.7050045728683472},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.6175209283828735},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4786832928657532},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4110580086708069},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.39008575677871704},{"id":"https://openalex.org/C188147891","wikidata":"https://www.wikidata.org/wiki/Q147638","display_name":"Cognitive science","level":1,"score":0.3762524127960205},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.32741454243659973},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.1985887885093689},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07596185803413391},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1038/s43588-025-00790-0","is_oa":false,"landing_page_url":"https://doi.org/10.1038/s43588-025-00790-0","pdf_url":null,"source":{"id":"https://openalex.org/S4210228084","display_name":"Nature Computational Science","issn_l":"2662-8457","issn":["2662-8457"],"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Computational Science","raw_type":"journal-article"},{"id":"pmid:40229410","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40229410","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":"Nature computational science","raw_type":null},{"id":"pmh:oai:orbilu.uni.lu:10993/64782","is_oa":true,"landing_page_url":"https://orbilu.uni.lu/handle/10993/64782","pdf_url":null,"source":{"id":"https://openalex.org/S4306401815","display_name":"Open Repository and Bibliography (University of Luxembourg)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I186903577","host_organization_name":"University of Luxembourg","host_organization_lineage":["https://openalex.org/I186903577"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"Nature computational science (2025-04-14)","raw_type":"peer reviewed"},{"id":"pmh:oai:air.unimi.it:2434/1160842","is_oa":true,"landing_page_url":"https://hdl.handle.net/2434/1160842","pdf_url":null,"source":{"id":"https://openalex.org/S4306400516","display_name":"Archivio Istituzionale della Ricerca (Universita Degli Studi Di Milano)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I189158943","host_organization_name":"University of Milan","host_organization_lineage":["https://openalex.org/I189158943"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:orbilu.uni.lu:10993/64782","is_oa":true,"landing_page_url":"https://orbilu.uni.lu/handle/10993/64782","pdf_url":null,"source":{"id":"https://openalex.org/S4306401815","display_name":"Open Repository and Bibliography (University of Luxembourg)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I186903577","host_organization_name":"University of Luxembourg","host_organization_lineage":["https://openalex.org/I186903577"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"Nature computational science (2025-04-14)","raw_type":"peer reviewed"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":80,"referenced_works":["https://openalex.org/W1496833370","https://openalex.org/W1585365932","https://openalex.org/W1964882117","https://openalex.org/W1977668506","https://openalex.org/W1986350436","https://openalex.org/W1997630751","https://openalex.org/W2008435912","https://openalex.org/W2016757806","https://openalex.org/W2025444507","https://openalex.org/W2033777798","https://openalex.org/W2040818206","https://openalex.org/W2050765243","https://openalex.org/W2053666223","https://openalex.org/W2056286580","https://openalex.org/W2061620672","https://openalex.org/W2064780160","https://openalex.org/W2066085728","https://openalex.org/W2067910314","https://openalex.org/W2068473123","https://openalex.org/W2071267590","https://openalex.org/W2083415705","https://openalex.org/W2098614082","https://openalex.org/W2108968495","https://openalex.org/W2111218731","https://openalex.org/W2236623899","https://openalex.org/W2312528888","https://openalex.org/W2508146432","https://openalex.org/W2511310272","https://openalex.org/W2520205627","https://openalex.org/W2527189750","https://openalex.org/W2597429058","https://openalex.org/W2644930549","https://openalex.org/W2742127985","https://openalex.org/W2770351155","https://openalex.org/W2778051509","https://openalex.org/W2786791309","https://openalex.org/W2788652239","https://openalex.org/W2791042565","https://openalex.org/W2886120629","https://openalex.org/W2900475422","https://openalex.org/W2923693308","https://openalex.org/W2940310853","https://openalex.org/W2968558338","https://openalex.org/W2971894235","https://openalex.org/W3016366862","https://openalex.org/W3028893194","https://openalex.org/W3036877262","https://openalex.org/W3043992084","https://openalex.org/W3090555547","https://openalex.org/W3092659814","https://openalex.org/W3094123954","https://openalex.org/W3100398096","https://openalex.org/W3102271855","https://openalex.org/W3104644561","https://openalex.org/W3104884436","https://openalex.org/W3106310231","https://openalex.org/W3141927472","https://openalex.org/W3173107846","https://openalex.org/W4213440087","https://openalex.org/W4223580858","https://openalex.org/W4225405705","https://openalex.org/W4233998925","https://openalex.org/W4281709715","https://openalex.org/W4292293021","https://openalex.org/W4308637847","https://openalex.org/W4313481788","https://openalex.org/W4318952097","https://openalex.org/W4319162181","https://openalex.org/W4376872830","https://openalex.org/W4378745743","https://openalex.org/W4378745805","https://openalex.org/W4385406529","https://openalex.org/W4390062618","https://openalex.org/W4394622979","https://openalex.org/W4400776655","https://openalex.org/W4403326311","https://openalex.org/W4410241167","https://openalex.org/W6847177133","https://openalex.org/W6911816478","https://openalex.org/W6921039606"],"related_works":["https://openalex.org/W2961085424","https://openalex.org/W4306674287","https://openalex.org/W4387369504","https://openalex.org/W4394896187","https://openalex.org/W3170094116","https://openalex.org/W4386462264","https://openalex.org/W3107602296","https://openalex.org/W4364306694","https://openalex.org/W4312192474","https://openalex.org/W4283697347"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":6}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}
