{"id":"https://openalex.org/W2052054742","doi":"https://doi.org/10.1007/s10107-002-0345-7","title":"Principal component analysis combined with truncated-Newton minimization for dimensionality reduction of chemical databases","display_name":"Principal component analysis combined with truncated-Newton minimization for dimensionality reduction of chemical databases","publication_year":2003,"publication_date":"2003-01-01","ids":{"openalex":"https://openalex.org/W2052054742","doi":"https://doi.org/10.1007/s10107-002-0345-7","mag":"2052054742"},"language":"en","primary_location":{"id":"doi:10.1007/s10107-002-0345-7","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10107-002-0345-7","pdf_url":null,"source":{"id":"https://openalex.org/S193920097","display_name":"Mathematical Programming","issn_l":"0025-5610","issn":["0025-5610","1436-4646"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Mathematical Programming","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5011582757","display_name":"Dexuan Xie","orcid":"https://orcid.org/0000-0002-7072-6275"},"institutions":[{"id":"https://openalex.org/I43579087","display_name":"University of Wisconsin\u2013Milwaukee","ror":"https://ror.org/031q21x57","country_code":"US","type":"education","lineage":["https://openalex.org/I43579087"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Dexuan Xie","raw_affiliation_strings":["Department of Mathematical Sciences, University of Wisconsin-Milwaukee, Milwaukee, WI 53201-0413, e-mail: dxie@uwm.edu, , , , , , US","Department of Mathematical Sciences, University of Wisconsin-Milwaukee, Milwaukee, WI 53201-0413, e-mail: dxie@uwm.edu, , US"],"affiliations":[{"raw_affiliation_string":"Department of Mathematical Sciences, University of Wisconsin-Milwaukee, Milwaukee, WI 53201-0413, e-mail: dxie@uwm.edu, , , , , , US","institution_ids":["https://openalex.org/I43579087"]},{"raw_affiliation_string":"Department of Mathematical Sciences, University of Wisconsin-Milwaukee, Milwaukee, WI 53201-0413, e-mail: dxie@uwm.edu, , US","institution_ids":["https://openalex.org/I43579087"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069974203","display_name":"Suresh B. Singh","orcid":null},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Suresh B. Singh","raw_affiliation_strings":["Merck Research Laboratories, Mail Stop RY50-SW100, Rahway, NJ 07065, e-mail: suresh_singh@merck.com, fluder@merck.com, , , , , , US","Merck Research Laboratories, Mail Stop RY50-SW100, Rahway, NJ 07065, e-mail: suresh_singh@merck.com, fluder@merck.com, US"],"affiliations":[{"raw_affiliation_string":"Merck Research Laboratories, Mail Stop RY50-SW100, Rahway, NJ 07065, e-mail: suresh_singh@merck.com, fluder@merck.com, , , , , , US","institution_ids":["https://openalex.org/I1285764155"]},{"raw_affiliation_string":"Merck Research Laboratories, Mail Stop RY50-SW100, Rahway, NJ 07065, e-mail: suresh_singh@merck.com, fluder@merck.com, US","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069359284","display_name":"Eugene M. Fluder","orcid":null},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Eugene M. Fluder","raw_affiliation_strings":["Merck Research Laboratories, Mail Stop RY50-SW100, Rahway, NJ 07065, e-mail: suresh_singh@merck.com, fluder@merck.com, , , , , , US","Merck Research Laboratories, Mail Stop RY50-SW100, Rahway, NJ 07065, e-mail: suresh_singh@merck.com, fluder@merck.com, US"],"affiliations":[{"raw_affiliation_string":"Merck Research Laboratories, Mail Stop RY50-SW100, Rahway, NJ 07065, e-mail: suresh_singh@merck.com, fluder@merck.com, , , , , , US","institution_ids":["https://openalex.org/I1285764155"]},{"raw_affiliation_string":"Merck Research Laboratories, Mail Stop RY50-SW100, Rahway, NJ 07065, e-mail: suresh_singh@merck.com, fluder@merck.com, US","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5046513501","display_name":"Tamar Schlick","orcid":"https://orcid.org/0000-0002-2392-2062"},"institutions":[{"id":"https://openalex.org/I36672615","display_name":"Courant Institute of Mathematical Sciences","ror":"https://ror.org/037tm7f56","country_code":"US","type":"education","lineage":["https://openalex.org/I36672615","https://openalex.org/I57206974"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tamar Schlick","raw_affiliation_strings":["Departments of Chemistry and Mathematics, Courant Institute of Mathematical Sciences, New York University and the Howard Hughes Medical Institute, 251 Mercer Street, New York, NY 10012, e-mail: schlick@nyu.edu, , , , , , US","Departments of Chemistry and Mathematics, Courant Institute of Mathematical Sciences, New York University and the Howard Hughes Medical Institute, 251 Mercer Street, New York, NY 10012, e-mail: schlick@nyu.edu, , US"],"affiliations":[{"raw_affiliation_string":"Departments of Chemistry and Mathematics, Courant Institute of Mathematical Sciences, New York University and the Howard Hughes Medical Institute, 251 Mercer Street, New York, NY 10012, e-mail: schlick@nyu.edu, , , , , , US","institution_ids":["https://openalex.org/I36672615"]},{"raw_affiliation_string":"Departments of Chemistry and Mathematics, Courant Institute of Mathematical Sciences, New York University and the Howard Hughes Medical Institute, 251 Mercer Street, New York, NY 10012, e-mail: schlick@nyu.edu, , US","institution_ids":["https://openalex.org/I36672615"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5011582757"],"corresponding_institution_ids":["https://openalex.org/I43579087"],"apc_list":{"value":2190,"currency":"EUR","value_usd":2890},"apc_paid":null,"fwci":1.0997,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.77661064,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"95","issue":"1","first_page":"161","last_page":"185"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9980999827384949,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9980999827384949,"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/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.9973999857902527,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical Chemistry"},"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9952999949455261,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/principal-component-analysis","display_name":"Principal component analysis","score":0.7817572355270386},{"id":"https://openalex.org/keywords/singular-value-decomposition","display_name":"Singular value decomposition","score":0.7406243681907654},{"id":"https://openalex.org/keywords/projection","display_name":"Projection (relational algebra)","score":0.6538907289505005},{"id":"https://openalex.org/keywords/dimensionality-reduction","display_name":"Dimensionality reduction","score":0.6177524924278259},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.5395424365997314},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.5361319184303284},{"id":"https://openalex.org/keywords/minification","display_name":"Minification","score":0.5228855013847351},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4975307285785675},{"id":"https://openalex.org/keywords/curse-of-dimensionality","display_name":"Curse of dimensionality","score":0.45231950283050537},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4313638210296631},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.4260753095149994},{"id":"https://openalex.org/keywords/simulated-annealing","display_name":"Simulated annealing","score":0.41512390971183777},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3986297845840454},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.2530028223991394},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.23405221104621887},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.08346623182296753}],"concepts":[{"id":"https://openalex.org/C27438332","wikidata":"https://www.wikidata.org/wiki/Q2873","display_name":"Principal component analysis","level":2,"score":0.7817572355270386},{"id":"https://openalex.org/C22789450","wikidata":"https://www.wikidata.org/wiki/Q420904","display_name":"Singular value decomposition","level":2,"score":0.7406243681907654},{"id":"https://openalex.org/C57493831","wikidata":"https://www.wikidata.org/wiki/Q3134666","display_name":"Projection (relational algebra)","level":2,"score":0.6538907289505005},{"id":"https://openalex.org/C70518039","wikidata":"https://www.wikidata.org/wiki/Q16000077","display_name":"Dimensionality reduction","level":2,"score":0.6177524924278259},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.5395424365997314},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.5361319184303284},{"id":"https://openalex.org/C147764199","wikidata":"https://www.wikidata.org/wiki/Q6865248","display_name":"Minification","level":2,"score":0.5228855013847351},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4975307285785675},{"id":"https://openalex.org/C111030470","wikidata":"https://www.wikidata.org/wiki/Q1430460","display_name":"Curse of dimensionality","level":2,"score":0.45231950283050537},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4313638210296631},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4260753095149994},{"id":"https://openalex.org/C126980161","wikidata":"https://www.wikidata.org/wiki/Q863783","display_name":"Simulated annealing","level":2,"score":0.41512390971183777},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3986297845840454},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.2530028223991394},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.23405221104621887},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.08346623182296753}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1007/s10107-002-0345-7","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10107-002-0345-7","pdf_url":null,"source":{"id":"https://openalex.org/S193920097","display_name":"Mathematical Programming","issn_l":"0025-5610","issn":["0025-5610","1436-4646"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Mathematical Programming","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W147216341","https://openalex.org/W421463624","https://openalex.org/W623814603","https://openalex.org/W1498227543","https://openalex.org/W1506690472","https://openalex.org/W1605923270","https://openalex.org/W1652464192","https://openalex.org/W1679913846","https://openalex.org/W1973175049","https://openalex.org/W1985806186","https://openalex.org/W1995484623","https://openalex.org/W1995979588","https://openalex.org/W2000389722","https://openalex.org/W2006122215","https://openalex.org/W2016979469","https://openalex.org/W2021748110","https://openalex.org/W2037402401","https://openalex.org/W2045454144","https://openalex.org/W2051434435","https://openalex.org/W2059666235","https://openalex.org/W2081050523","https://openalex.org/W2082679543","https://openalex.org/W2082865891","https://openalex.org/W2088978850","https://openalex.org/W2091917610","https://openalex.org/W2097281366","https://openalex.org/W2124812425","https://openalex.org/W2124984228","https://openalex.org/W2148694408","https://openalex.org/W2157350782","https://openalex.org/W2495084345","https://openalex.org/W2768565525","https://openalex.org/W2798909945","https://openalex.org/W2914275007"],"related_works":["https://openalex.org/W1995622179","https://openalex.org/W1552543208","https://openalex.org/W2074396517","https://openalex.org/W2166963679","https://openalex.org/W2187269125","https://openalex.org/W1641615907","https://openalex.org/W3089231081","https://openalex.org/W2093956241","https://openalex.org/W2354420595","https://openalex.org/W2022006488"],"abstract_inverted_index":null,"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
