{"id":"https://openalex.org/W4401842436","doi":"https://doi.org/10.1093/bioinformatics/btae490","title":"An Ensemble Spectral Prediction (ESP) model for metabolite annotation","display_name":"An Ensemble Spectral Prediction (ESP) model for metabolite annotation","publication_year":2024,"publication_date":"2024-08-01","ids":{"openalex":"https://openalex.org/W4401842436","doi":"https://doi.org/10.1093/bioinformatics/btae490","pmid":"https://pubmed.ncbi.nlm.nih.gov/39180771"},"language":"en","primary_location":{"id":"doi:10.1093/bioinformatics/btae490","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae490","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1093/bioinformatics/btae490","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5083050480","display_name":"Xinmeng Li","orcid":"https://orcid.org/0000-0001-7772-5841"},"institutions":[{"id":"https://openalex.org/I121934306","display_name":"Tufts University","ror":"https://ror.org/05wvpxv85","country_code":"US","type":"education","lineage":["https://openalex.org/I121934306"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xinmeng Li","raw_affiliation_strings":["Department of Computer Science, Tufts University , Medford, MA, 02155, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Tufts University , Medford, MA, 02155, United States","institution_ids":["https://openalex.org/I121934306"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107503581","display_name":"Yan Zhou Chen","orcid":null},"institutions":[{"id":"https://openalex.org/I121934306","display_name":"Tufts University","ror":"https://ror.org/05wvpxv85","country_code":"US","type":"education","lineage":["https://openalex.org/I121934306"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yan Zhou Chen","raw_affiliation_strings":["Department of Computer Science, Tufts University , Medford, MA, 02155, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Tufts University , Medford, MA, 02155, United States","institution_ids":["https://openalex.org/I121934306"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002724808","display_name":"Apurva Kalia","orcid":null},"institutions":[{"id":"https://openalex.org/I121934306","display_name":"Tufts University","ror":"https://ror.org/05wvpxv85","country_code":"US","type":"education","lineage":["https://openalex.org/I121934306"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Apurva Kalia","raw_affiliation_strings":["Department of Computer Science, Tufts University , Medford, MA, 02155, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Tufts University , Medford, MA, 02155, United States","institution_ids":["https://openalex.org/I121934306"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085251345","display_name":"Hao Zhu","orcid":"https://orcid.org/0000-0002-3386-6076"},"institutions":[{"id":"https://openalex.org/I121934306","display_name":"Tufts University","ror":"https://ror.org/05wvpxv85","country_code":"US","type":"education","lineage":["https://openalex.org/I121934306"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hao Zhu","raw_affiliation_strings":["Department of Computer Science, Tufts University , Medford, MA, 02155, United States"],"raw_orcid":"https://orcid.org/0000-0002-3386-6076","affiliations":[{"raw_affiliation_string":"Department of Computer Science, Tufts University , Medford, MA, 02155, United States","institution_ids":["https://openalex.org/I121934306"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100352436","display_name":"Liping Liu","orcid":"https://orcid.org/0000-0002-3690-3928"},"institutions":[{"id":"https://openalex.org/I121934306","display_name":"Tufts University","ror":"https://ror.org/05wvpxv85","country_code":"US","type":"education","lineage":["https://openalex.org/I121934306"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Li-ping Liu","raw_affiliation_strings":["Department of Computer Science, Tufts University , Medford, MA, 02155, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Tufts University , Medford, MA, 02155, United States","institution_ids":["https://openalex.org/I121934306"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048817284","display_name":"Soha Hassoun","orcid":"https://orcid.org/0000-0001-9477-2199"},"institutions":[{"id":"https://openalex.org/I121934306","display_name":"Tufts University","ror":"https://ror.org/05wvpxv85","country_code":"US","type":"education","lineage":["https://openalex.org/I121934306"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Soha Hassoun","raw_affiliation_strings":["Department of Chemical and Biological Engineering, Tufts University , Medford, MA, 02155, United States","Department of Computer Science, Tufts University , Medford, MA, 02155, United States"],"raw_orcid":"https://orcid.org/0000-0001-9477-2199","affiliations":[{"raw_affiliation_string":"Department of Chemical and Biological Engineering, Tufts University , Medford, MA, 02155, United States","institution_ids":["https://openalex.org/I121934306"]},{"raw_affiliation_string":"Department of Computer Science, Tufts University , Medford, MA, 02155, United States","institution_ids":["https://openalex.org/I121934306"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I121934306"],"apc_list":{"value":3618,"currency":"USD","value_usd":3618},"apc_paid":{"value":3618,"currency":"USD","value_usd":3618},"fwci":2.7854,"has_fulltext":true,"cited_by_count":14,"citation_normalized_percentile":{"value":0.91058312,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"40","issue":"8","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.53329998254776,"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"}},"topics":[{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.53329998254776,"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":0.31459999084472656,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.04340000078082085,"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/computer-science","display_name":"Computer science","score":0.7546619176864624},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6026557087898254},{"id":"https://openalex.org/keywords/multilayer-perceptron","display_name":"Multilayer perceptron","score":0.5546968579292297},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5542113184928894},{"id":"https://openalex.org/keywords/annotation","display_name":"Annotation","score":0.5146230459213257},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.511658251285553},{"id":"https://openalex.org/keywords/nist","display_name":"NIST","score":0.4867308437824249},{"id":"https://openalex.org/keywords/weighting","display_name":"Weighting","score":0.4606291353702545},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.44417744874954224},{"id":"https://openalex.org/keywords/ranking","display_name":"Ranking (information retrieval)","score":0.41630691289901733},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4107775092124939},{"id":"https://openalex.org/keywords/speech-recognition","display_name":"Speech recognition","score":0.09601181745529175}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7546619176864624},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6026557087898254},{"id":"https://openalex.org/C179717631","wikidata":"https://www.wikidata.org/wiki/Q2991667","display_name":"Multilayer perceptron","level":3,"score":0.5546968579292297},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5542113184928894},{"id":"https://openalex.org/C2776321320","wikidata":"https://www.wikidata.org/wiki/Q857525","display_name":"Annotation","level":2,"score":0.5146230459213257},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.511658251285553},{"id":"https://openalex.org/C111219384","wikidata":"https://www.wikidata.org/wiki/Q6954384","display_name":"NIST","level":2,"score":0.4867308437824249},{"id":"https://openalex.org/C183115368","wikidata":"https://www.wikidata.org/wiki/Q856577","display_name":"Weighting","level":2,"score":0.4606291353702545},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.44417744874954224},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.41630691289901733},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4107775092124939},{"id":"https://openalex.org/C28490314","wikidata":"https://www.wikidata.org/wiki/Q189436","display_name":"Speech recognition","level":1,"score":0.09601181745529175},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C126838900","wikidata":"https://www.wikidata.org/wiki/Q77604","display_name":"Radiology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","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":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055432","descriptor_name":"Metabolomics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055432","descriptor_name":"Metabolomics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055432","descriptor_name":"Metabolomics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055432","descriptor_name":"Metabolomics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055432","descriptor_name":"Metabolomics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055432","descriptor_name":"Metabolomics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055432","descriptor_name":"Metabolomics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055442","descriptor_name":"Metabolome","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055442","descriptor_name":"Metabolome","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055442","descriptor_name":"Metabolome","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055442","descriptor_name":"Metabolome","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055442","descriptor_name":"Metabolome","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055442","descriptor_name":"Metabolome","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055442","descriptor_name":"Metabolome","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1093/bioinformatics/btae490","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae490","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},{"id":"pmid:39180771","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39180771","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":"Bioinformatics (Oxford, England)","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:11344591","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11344591","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11344591/pdf/btae490.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"Bioinformatics","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/bioinformatics/btae490","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae490","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2731872532","display_name":"CRII: RI: Self-Attention through the Bayesian Lens","funder_award_id":"1850358","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G362080672","display_name":null,"funder_award_id":"R35GM148219","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G3803196217","display_name":null,"funder_award_id":"R35GM148219","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G4194857237","display_name":null,"funder_award_id":"R35 GM148219","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G8180145166","display_name":"CISE: RI: Small: Amortized Inference for Large-Scale Graphical Models","funder_award_id":"1908617","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G8685577731","display_name":null,"funder_award_id":"R03 OD030601","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320338403","display_name":"Common Fund","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W1488520384","https://openalex.org/W1969727638","https://openalex.org/W1997062226","https://openalex.org/W2036381632","https://openalex.org/W2057205712","https://openalex.org/W2059327215","https://openalex.org/W2084375915","https://openalex.org/W2101394823","https://openalex.org/W2125069590","https://openalex.org/W2143784594","https://openalex.org/W2173552987","https://openalex.org/W2177317049","https://openalex.org/W2179948434","https://openalex.org/W2229908198","https://openalex.org/W2285468881","https://openalex.org/W2301389244","https://openalex.org/W2504691963","https://openalex.org/W2551876238","https://openalex.org/W2714724074","https://openalex.org/W2765476861","https://openalex.org/W2803664483","https://openalex.org/W2921388451","https://openalex.org/W2922522932","https://openalex.org/W2951891306","https://openalex.org/W3019108305","https://openalex.org/W3034396232","https://openalex.org/W3108604517","https://openalex.org/W3129424480","https://openalex.org/W3191752377","https://openalex.org/W3194841450","https://openalex.org/W3209680996","https://openalex.org/W3217248762","https://openalex.org/W4231510805","https://openalex.org/W4281688302","https://openalex.org/W4310780836","https://openalex.org/W4361292278","https://openalex.org/W4365450264","https://openalex.org/W4385245566","https://openalex.org/W4385955529","https://openalex.org/W6639619044","https://openalex.org/W6689475862","https://openalex.org/W6739901393"],"related_works":["https://openalex.org/W2158491338","https://openalex.org/W2807901368","https://openalex.org/W2133733652","https://openalex.org/W2072658171","https://openalex.org/W2606392311","https://openalex.org/W2320042380","https://openalex.org/W4385956668","https://openalex.org/W2900895161","https://openalex.org/W4380838366","https://openalex.org/W2539884462"],"abstract_inverted_index":{"MOTIVATION:":[0],"A":[1],"key":[2],"challenge":[3],"in":[4,76,86,261],"metabolomics":[5],"is":[6,65,162,251,293],"annotating":[7],"measured":[8],"spectra":[9,47],"from":[10,209],"a":[11,19,94,139,152,156,278,282],"biological":[12],"sample":[13],"with":[14,56],"chemical":[15],"identities.":[16,27],"Currently,":[17],"only":[18],"small":[20],"fraction":[21],"of":[22,109,131,144,259],"measurements":[23],"can":[24],"be":[25],"assigned":[26],"Two":[28],"complementary":[29],"computational":[30],"approaches":[31,236],"have":[32],"emerged":[33],"to":[34,42,48,150,167,268],"address":[35],"the":[36,53,57,62,68,88,128,132,142,198,205,220,254,257,262,269,290],"annotation":[37,113,249],"problem:":[38],"mapping":[39,45],"candidate":[40,54,72,169,207,263,266],"molecules":[41,260],"spectra,":[43],"and":[44,121,134,146,177,189,202,217,222,265,281],"query":[46,63,157],"molecular":[49,165],"candidates.":[50],"In":[51],"essence,":[52],"molecule":[55],"spectrum":[58,64],"that":[59,115,248,285],"best":[60],"explains":[61],"recommended":[66],"as":[67],"target":[69,89,270],"molecule.":[70,90,158,271],"Despite":[71],"ranking":[73,129],"being":[74],"fundamental":[75],"both":[77],"approaches,":[78],"limited":[79],"prior":[80,110],"works":[81],"incorporated":[82],"rank":[83,214],"learning":[84,97],"tasks":[85],"determining":[87],"RESULTS:":[91],"We":[92],"propose":[93],"novel":[95],"machine":[96],"model,":[98,280],"Ensemble":[99],"Spectral":[100],"Prediction":[101],"(ESP),":[102],"for":[103,141,155],"metabolite":[104],"annotation.":[105],"ESP":[106,137,211,276,291],"takes":[107],"advantage":[108],"neural":[111,231],"network-based":[112],"models":[114,179],"utilize":[116],"multilayer":[117],"perceptron":[118],"(MLP)":[119],"networks":[120],"Graph":[122],"Neural":[123],"Networks":[124],"(GNNs).":[125],"Based":[126],"on":[127,191,197,204,253,288],"results":[130],"MLP-":[133],"GNN-based":[135],"models,":[136],"learns":[138],"weighting":[140],"outputs":[143],"MLP":[145,176,221,235],"GNN":[147,178,223],"spectral":[148,153,192],"predictors":[149],"generate":[151],"prediction":[154],"Importantly,":[159,245],"training":[160,255],"data":[161],"stratified":[163],"by":[164,182,215],"formula":[166],"provide":[168],"sets":[170,208],"during":[171],"model":[172],"training.":[173],"Further,":[174],"baseline":[175],"are":[180],"enhanced":[181],"considering":[183,241],"peak":[184],"dependencies":[185],"through":[186],"label":[187],"mixing":[188],"multi-tasking":[190],"topic":[193],"distributions.":[194],"When":[195],"trained":[196,279],"NIST":[199],"2020":[200],"dataset":[201],"evaluated":[203],"relevant":[206],"PubChem,":[210],"improves":[212],"average":[213],"23.7%":[216],"37.2%":[218],"over":[219,229],"baselines,":[224],"respectively,":[225],"demonstrating":[226],"performance":[227,250],"gain":[228],"state-of-the-art":[230],"network":[232],"approaches.":[233],"However,":[234],"remain":[237],"strong":[238],"contenders":[239],"when":[240],"top":[242],"five":[243],"ranks.":[244],"we":[246],"show":[247],"dependent":[252],"dataset,":[256],"number":[258],"set":[264],"similarity":[267],"AVAILABILITY":[272],"AND":[273],"IMPLEMENTATION:":[274],"The":[275],"code,":[277],"Jupyter":[283],"notebook":[284],"guide":[286],"users":[287],"using":[289],"tool":[292],"available":[294],"at":[295],"https://github.com/HassounLab/ESP.":[296]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":9}],"updated_date":"2026-06-26T08:34:08.712188","created_date":"2025-10-10T00:00:00"}
