{"id":"https://openalex.org/W4408934721","doi":"https://doi.org/10.1038/s43588-025-00783-z","title":"Toward a unified benchmark and framework for deep learning-based prediction of nuclear magnetic resonance chemical shifts","display_name":"Toward a unified benchmark and framework for deep learning-based prediction of nuclear magnetic resonance chemical shifts","publication_year":2025,"publication_date":"2025-03-28","ids":{"openalex":"https://openalex.org/W4408934721","doi":"https://doi.org/10.1038/s43588-025-00783-z","pmid":"https://pubmed.ncbi.nlm.nih.gov/40155533"},"language":"en","primary_location":{"id":"doi:10.1038/s43588-025-00783-z","is_oa":false,"landing_page_url":"https://doi.org/10.1038/s43588-025-00783-z","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5113394288","display_name":"Fanjie Xu","orcid":null},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Fanjie Xu","raw_affiliation_strings":["DP Technology, Beijing, China","State Key Laboratory of Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China"],"raw_orcid":"https://orcid.org/0009-0007-1007-5427","affiliations":[{"raw_affiliation_string":"DP Technology, Beijing, China","institution_ids":[]},{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039366956","display_name":"Wentao Guo","orcid":"https://orcid.org/0000-0001-8058-8323"},"institutions":[{"id":"https://openalex.org/I84218800","display_name":"University of California, Davis","ror":"https://ror.org/05rrcem69","country_code":"US","type":"education","lineage":["https://openalex.org/I84218800"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Wentao Guo","raw_affiliation_strings":["DP Technology, Beijing, China","Department of Chemistry, University of California, Davis, CA, USA"],"raw_orcid":"https://orcid.org/0000-0001-8058-8323","affiliations":[{"raw_affiliation_string":"DP Technology, Beijing, China","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry, University of California, Davis, CA, USA","institution_ids":["https://openalex.org/I84218800"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100612008","display_name":"Feng Wang","orcid":"https://orcid.org/0000-0001-6494-3639"},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Feng Wang","raw_affiliation_strings":["State Key Laboratory of Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102007629","display_name":"Lin Yao","orcid":"https://orcid.org/0000-0002-3437-5607"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Lin Yao","raw_affiliation_strings":["DP Technology, Beijing, China"],"raw_orcid":"https://orcid.org/0000-0002-3437-5607","affiliations":[{"raw_affiliation_string":"DP Technology, Beijing, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031992459","display_name":"Hongshuai Wang","orcid":"https://orcid.org/0000-0003-3353-372X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hongshuai Wang","raw_affiliation_strings":["DP Technology, Beijing, China"],"raw_orcid":"https://orcid.org/0000-0003-3353-372X","affiliations":[{"raw_affiliation_string":"DP Technology, Beijing, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009306762","display_name":"Fujie Tang","orcid":"https://orcid.org/0000-0001-9761-5359"},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]},{"id":"https://openalex.org/I4210156302","display_name":"Tan Kah Kee Innovation Laboratory","ror":"https://ror.org/05jxgts87","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210156302"]},{"id":"https://openalex.org/I75867142","display_name":"Xiamen University of Technology","ror":"https://ror.org/01285e189","country_code":"CN","type":"education","lineage":["https://openalex.org/I75867142"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Fujie Tang","raw_affiliation_strings":["Institute of Artificial Intelligence, Xiamen University, Xiamen, China. tangfujie@xmu.edu.cn","Laboratory of AI for Electrochemistry, Tan Kah Kee Innovation Laboratory, Xiamen, China. tangfujie@xmu.edu.cn","Pen-Tung Sah Institute of Micro-Nano Science and Technology, Xiamen University, Xiamen, China. tangfujie@xmu.edu.cn","Laboratory of AI for Electrochemistry, Tan Kah Kee Innovation Laboratory, Xiamen, China","Pen-Tung Sah Institute of Micro-Nano Science and Technology, Xiamen University, Xiamen, China"],"raw_orcid":"https://orcid.org/0000-0001-9761-5359","affiliations":[{"raw_affiliation_string":"Institute of Artificial Intelligence, Xiamen University, Xiamen, China. tangfujie@xmu.edu.cn","institution_ids":["https://openalex.org/I191208505"]},{"raw_affiliation_string":"Laboratory of AI for Electrochemistry, Tan Kah Kee Innovation Laboratory, Xiamen, China. tangfujie@xmu.edu.cn","institution_ids":["https://openalex.org/I4210156302"]},{"raw_affiliation_string":"Pen-Tung Sah Institute of Micro-Nano Science and Technology, Xiamen University, Xiamen, China. tangfujie@xmu.edu.cn","institution_ids":["https://openalex.org/I75867142"]},{"raw_affiliation_string":"Laboratory of AI for Electrochemistry, Tan Kah Kee Innovation Laboratory, Xiamen, China","institution_ids":["https://openalex.org/I4210156302"]},{"raw_affiliation_string":"Pen-Tung Sah Institute of Micro-Nano Science and Technology, Xiamen University, Xiamen, China","institution_ids":["https://openalex.org/I75867142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044809774","display_name":"Zhifeng Gao","orcid":"https://orcid.org/0000-0001-8433-999X"},"institutions":[{"id":"https://openalex.org/I37796252","display_name":"Beijing University of Technology","ror":"https://ror.org/037b1pp87","country_code":"CN","type":"education","lineage":["https://openalex.org/I37796252"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhifeng Gao","raw_affiliation_strings":["DP Technology, Beijing, China. gaozf@dp.tech","DP Technology, Beijing, China"],"raw_orcid":"https://orcid.org/0000-0001-8433-999X","affiliations":[{"raw_affiliation_string":"DP Technology, Beijing, China. gaozf@dp.tech","institution_ids":["https://openalex.org/I37796252"]},{"raw_affiliation_string":"DP Technology, Beijing, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100689113","display_name":"Linfeng Zhang","orcid":"https://orcid.org/0000-0002-0079-0570"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Linfeng Zhang","raw_affiliation_strings":["AI for Science Institute, Beijing, China","DP Technology, Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AI for Science Institute, Beijing, China","institution_ids":[]},{"raw_affiliation_string":"DP Technology, Beijing, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089562732","display_name":"E Weinan","orcid":null},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Weinan E","raw_affiliation_strings":["AI for Science Institute, Beijing, China","Center for Machine Learning Research, Peking University, Beijing, China","School of Mathematical Sciences, Peking University, Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AI for Science Institute, Beijing, China","institution_ids":[]},{"raw_affiliation_string":"Center for Machine Learning Research, Peking University, Beijing, China","institution_ids":["https://openalex.org/I20231570"]},{"raw_affiliation_string":"School of Mathematical Sciences, Peking University, Beijing, China","institution_ids":["https://openalex.org/I20231570"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100371744","display_name":"Zhong\u2010Qun Tian","orcid":"https://orcid.org/0000-0002-9775-8189"},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]},{"id":"https://openalex.org/I4210156302","display_name":"Tan Kah Kee Innovation Laboratory","ror":"https://ror.org/05jxgts87","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210156302"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhong-Qun Tian","raw_affiliation_strings":["Laboratory of AI for Electrochemistry, Tan Kah Kee Innovation Laboratory, Xiamen, China","State Key Laboratory of Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of AI for Electrochemistry, Tan Kah Kee Innovation Laboratory, Xiamen, China","institution_ids":["https://openalex.org/I4210156302"]},{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5006197715","display_name":"Jun Cheng","orcid":"https://orcid.org/0000-0001-6971-0797"},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]},{"id":"https://openalex.org/I4210156302","display_name":"Tan Kah Kee Innovation Laboratory","ror":"https://ror.org/05jxgts87","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210156302"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jun Cheng","raw_affiliation_strings":["Institute of Artificial Intelligence, Xiamen University, Xiamen, China. chengjun@xmu.edu.cn","Laboratory of AI for Electrochemistry, Tan Kah Kee Innovation Laboratory, Xiamen, China. chengjun@xmu.edu.cn","State Key Laboratory of Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China. chengjun@xmu.edu.cn","Laboratory of AI for Electrochemistry, Tan Kah Kee Innovation Laboratory, Xiamen, China","State Key Laboratory of Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China","Institute of Artificial Intelligence, Xiamen University, Xiamen, China"],"raw_orcid":"https://orcid.org/0000-0001-6971-0797","affiliations":[{"raw_affiliation_string":"Institute of Artificial Intelligence, Xiamen University, Xiamen, China. chengjun@xmu.edu.cn","institution_ids":["https://openalex.org/I191208505"]},{"raw_affiliation_string":"Laboratory of AI for Electrochemistry, Tan Kah Kee Innovation Laboratory, Xiamen, China. chengjun@xmu.edu.cn","institution_ids":["https://openalex.org/I4210156302"]},{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China. chengjun@xmu.edu.cn","institution_ids":["https://openalex.org/I191208505"]},{"raw_affiliation_string":"Laboratory of AI for Electrochemistry, Tan Kah Kee Innovation Laboratory, Xiamen, China","institution_ids":["https://openalex.org/I4210156302"]},{"raw_affiliation_string":"State Key Laboratory of Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China","institution_ids":["https://openalex.org/I191208505"]},{"raw_affiliation_string":"Institute of Artificial Intelligence, Xiamen University, Xiamen, China","institution_ids":["https://openalex.org/I191208505"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5009306762"],"corresponding_institution_ids":["https://openalex.org/I191208505","https://openalex.org/I4210156302","https://openalex.org/I75867142"],"apc_list":{"value":9750,"currency":"EUR","value_usd":11690},"apc_paid":null,"fwci":14.7276,"has_fulltext":false,"cited_by_count":22,"citation_normalized_percentile":{"value":0.99424332,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"5","issue":"4","first_page":"292","last_page":"300"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.998199999332428,"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":0.9959999918937683,"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/benchmark","display_name":"Benchmark (surveying)","score":0.8417253494262695},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.4724605083465576},{"id":"https://openalex.org/keywords/nuclear-magnetic-resonance","display_name":"Nuclear magnetic resonance","score":0.4299517273902893},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4270898401737213},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4049290418624878},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3230721950531006},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.25953853130340576},{"id":"https://openalex.org/keywords/geology","display_name":"Geology","score":0.08647957444190979}],"concepts":[{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.8417253494262695},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.4724605083465576},{"id":"https://openalex.org/C46141821","wikidata":"https://www.wikidata.org/wiki/Q209402","display_name":"Nuclear magnetic resonance","level":1,"score":0.4299517273902893},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4270898401737213},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4049290418624878},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3230721950531006},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.25953853130340576},{"id":"https://openalex.org/C127313418","wikidata":"https://www.wikidata.org/wiki/Q1069","display_name":"Geology","level":0,"score":0.08647957444190979},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1038/s43588-025-00783-z","is_oa":false,"landing_page_url":"https://doi.org/10.1038/s43588-025-00783-z","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:40155533","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40155533","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":50,"referenced_works":["https://openalex.org/W1944437896","https://openalex.org/W1992985800","https://openalex.org/W2015197254","https://openalex.org/W2028056984","https://openalex.org/W2058151515","https://openalex.org/W2134329894","https://openalex.org/W2319902168","https://openalex.org/W2601081289","https://openalex.org/W2805461540","https://openalex.org/W2909063104","https://openalex.org/W2946908712","https://openalex.org/W2957746479","https://openalex.org/W2964380716","https://openalex.org/W2969395414","https://openalex.org/W2991496851","https://openalex.org/W2999179017","https://openalex.org/W3014550317","https://openalex.org/W3038486741","https://openalex.org/W3100511033","https://openalex.org/W3129164071","https://openalex.org/W3138012633","https://openalex.org/W3180986738","https://openalex.org/W3202745929","https://openalex.org/W3212686247","https://openalex.org/W4224238320","https://openalex.org/W4229022673","https://openalex.org/W4229457541","https://openalex.org/W4230389556","https://openalex.org/W4281553035","https://openalex.org/W4285185855","https://openalex.org/W4297003420","https://openalex.org/W4307844776","https://openalex.org/W4310057074","https://openalex.org/W4318192371","https://openalex.org/W4320916327","https://openalex.org/W4323304388","https://openalex.org/W4385406507","https://openalex.org/W4386568646","https://openalex.org/W4388623498","https://openalex.org/W4391774618","https://openalex.org/W4391838677","https://openalex.org/W4395447956","https://openalex.org/W4396721167","https://openalex.org/W4400734433","https://openalex.org/W4404570676","https://openalex.org/W4405574099","https://openalex.org/W6875637226","https://openalex.org/W6930281733","https://openalex.org/W6949528562","https://openalex.org/W6950550546"],"related_works":["https://openalex.org/W2731899572","https://openalex.org/W2961085424","https://openalex.org/W3215138031","https://openalex.org/W4306674287","https://openalex.org/W3009238340","https://openalex.org/W4360585206","https://openalex.org/W4321369474","https://openalex.org/W4285208911","https://openalex.org/W4387369504","https://openalex.org/W3082895349"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":15}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}