{"id":"https://openalex.org/W7163883117","doi":"https://doi.org/10.1007/s10822-026-00854-x","title":"A round-robin exercise for the precise prediction of aqueous solubility of organic chemicals using chemometric, machine learning, and stacking ensemble of deep learning models","display_name":"A round-robin exercise for the precise prediction of aqueous solubility of organic chemicals using chemometric, machine learning, and stacking ensemble of deep learning models","publication_year":2026,"publication_date":"2026-06-08","ids":{"openalex":"https://openalex.org/W7163883117","doi":"https://doi.org/10.1007/s10822-026-00854-x","pmid":"https://pubmed.ncbi.nlm.nih.gov/42258020"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-026-00854-x","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-026-00854-x","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"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":"Journal of Computer-Aided Molecular Design","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/A5066162636","display_name":"Arkaprava Banerjee","orcid":"https://orcid.org/0000-0001-8468-0784"},"institutions":[{"id":"https://openalex.org/I170979836","display_name":"Jadavpur University","ror":"https://ror.org/02af4h012","country_code":"IN","type":"education","lineage":["https://openalex.org/I170979836"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Arkaprava Banerjee","raw_affiliation_strings":["Drug Theoretics and Cheminformatics Laboratory (DTC Lab), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India"],"raw_orcid":"https://orcid.org/0000-0001-8468-0784","affiliations":[{"raw_affiliation_string":"Drug Theoretics and Cheminformatics Laboratory (DTC Lab), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India","institution_ids":["https://openalex.org/I170979836"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138109543","display_name":"Vinay Kumar","orcid":"https://orcid.org/0000-0002-6809-7633"},"institutions":[{"id":"https://openalex.org/I170979836","display_name":"Jadavpur University","ror":"https://ror.org/02af4h012","country_code":"IN","type":"education","lineage":["https://openalex.org/I170979836"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Vinay Kumar","raw_affiliation_strings":["Drug Theoretics and Cheminformatics Laboratory (DTC Lab), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India"],"raw_orcid":"https://orcid.org/0000-0002-6809-7633","affiliations":[{"raw_affiliation_string":"Drug Theoretics and Cheminformatics Laboratory (DTC Lab), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India","institution_ids":["https://openalex.org/I170979836"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138161909","display_name":"Shubha Das","orcid":"https://orcid.org/0009-0004-1596-8900"},"institutions":[{"id":"https://openalex.org/I170979836","display_name":"Jadavpur University","ror":"https://ror.org/02af4h012","country_code":"IN","type":"education","lineage":["https://openalex.org/I170979836"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Shubha Das","raw_affiliation_strings":["Drug Discovery and Development Laboratory (DDD Lab), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India"],"raw_orcid":"https://orcid.org/0009-0004-1596-8900","affiliations":[{"raw_affiliation_string":"Drug Discovery and Development Laboratory (DDD Lab), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India","institution_ids":["https://openalex.org/I170979836"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086130521","display_name":"P.K. Bhattacharyya","orcid":null},"institutions":[{"id":"https://openalex.org/I170979836","display_name":"Jadavpur University","ror":"https://ror.org/02af4h012","country_code":"IN","type":"education","lineage":["https://openalex.org/I170979836"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Prodipta Bhattacharyya","raw_affiliation_strings":["Drug Discovery and Development Laboratory (DDD Lab), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India"],"raw_orcid":"https://orcid.org/0009-0000-2211-4795","affiliations":[{"raw_affiliation_string":"Drug Discovery and Development Laboratory (DDD Lab), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India","institution_ids":["https://openalex.org/I170979836"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063789791","display_name":"Probir Kumar Ojha","orcid":"https://orcid.org/0000-0003-4796-3915"},"institutions":[{"id":"https://openalex.org/I170979836","display_name":"Jadavpur University","ror":"https://ror.org/02af4h012","country_code":"IN","type":"education","lineage":["https://openalex.org/I170979836"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Probir Kumar Ojha","raw_affiliation_strings":["Drug Discovery and Development Laboratory (DDD Lab), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India"],"raw_orcid":"https://orcid.org/0000-0003-4796-3915","affiliations":[{"raw_affiliation_string":"Drug Discovery and Development Laboratory (DDD Lab), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India","institution_ids":["https://openalex.org/I170979836"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104326420","display_name":"Indrasis Dasgupta","orcid":null},"institutions":[{"id":"https://openalex.org/I170979836","display_name":"Jadavpur University","ror":"https://ror.org/02af4h012","country_code":"IN","type":"education","lineage":["https://openalex.org/I170979836"]},{"id":"https://openalex.org/I4210137452","display_name":"Drug Discovery Laboratory (Norway)","ror":"https://ror.org/04nybae35","country_code":"NO","type":"company","lineage":["https://openalex.org/I4210137452"]}],"countries":["IN","NO"],"is_corresponding":false,"raw_author_name":"Indrasis Dasgupta","raw_affiliation_strings":["Laboratory of Drug Design and Discovery (LabD3), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India"],"raw_orcid":"https://orcid.org/0009-0006-3780-3466","affiliations":[{"raw_affiliation_string":"Laboratory of Drug Design and Discovery (LabD3), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India","institution_ids":["https://openalex.org/I170979836","https://openalex.org/I4210137452"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138168478","display_name":"Shovanlal Gayen","orcid":"https://orcid.org/0000-0002-3367-578X"},"institutions":[{"id":"https://openalex.org/I170979836","display_name":"Jadavpur University","ror":"https://ror.org/02af4h012","country_code":"IN","type":"education","lineage":["https://openalex.org/I170979836"]},{"id":"https://openalex.org/I4210137452","display_name":"Drug Discovery Laboratory (Norway)","ror":"https://ror.org/04nybae35","country_code":"NO","type":"company","lineage":["https://openalex.org/I4210137452"]}],"countries":["IN","NO"],"is_corresponding":false,"raw_author_name":"Shovanlal Gayen","raw_affiliation_strings":["Laboratory of Drug Design and Discovery (LabD3), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India"],"raw_orcid":"https://orcid.org/0000-0002-3367-578X","affiliations":[{"raw_affiliation_string":"Laboratory of Drug Design and Discovery (LabD3), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India","institution_ids":["https://openalex.org/I170979836","https://openalex.org/I4210137452"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121793888","display_name":"Yogendra Chandra","orcid":null},"institutions":[{"id":"https://openalex.org/I26285277","display_name":"Guru Ghasidas Vishwavidyalaya","ror":"https://ror.org/05bvxq496","country_code":"IN","type":"education","lineage":["https://openalex.org/I26285277"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Yogendra Chandra","raw_affiliation_strings":["Laboratory of Drug Discovery and Ecotoxicology (DDET Lab), Department of Pharmacy, Guru Ghasidas Vishwavidyalaya (A Central University), Bilaspur, 495009, India"],"raw_orcid":"https://orcid.org/0009-0003-6344-168X","affiliations":[{"raw_affiliation_string":"Laboratory of Drug Discovery and Ecotoxicology (DDET Lab), Department of Pharmacy, Guru Ghasidas Vishwavidyalaya (A Central University), Bilaspur, 495009, India","institution_ids":["https://openalex.org/I26285277"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138164700","display_name":"Partha Pratim Roy","orcid":"https://orcid.org/0000-0003-2357-3234"},"institutions":[{"id":"https://openalex.org/I26285277","display_name":"Guru Ghasidas Vishwavidyalaya","ror":"https://ror.org/05bvxq496","country_code":"IN","type":"education","lineage":["https://openalex.org/I26285277"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Partha Pratim Roy","raw_affiliation_strings":["Laboratory of Drug Discovery and Ecotoxicology (DDET Lab), Department of Pharmacy, Guru Ghasidas Vishwavidyalaya (A Central University), Bilaspur, 495009, India"],"raw_orcid":"https://orcid.org/0000-0003-2357-3234","affiliations":[{"raw_affiliation_string":"Laboratory of Drug Discovery and Ecotoxicology (DDET Lab), Department of Pharmacy, Guru Ghasidas Vishwavidyalaya (A Central University), Bilaspur, 495009, India","institution_ids":["https://openalex.org/I26285277"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138118257","display_name":"Siyun Yang","orcid":"https://orcid.org/0009-0007-9073-8437"},"institutions":[{"id":"https://openalex.org/I47449453","display_name":"Kean University","ror":"https://ror.org/04wzzqn13","country_code":"US","type":"education","lineage":["https://openalex.org/I47449453"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Siyun Yang","raw_affiliation_strings":["Chemometrics and Molecular Modeling Laboratory (CMM Lab), Department of Chemistry and Physics, Kean University, 1000 Morris Avenue, Union, NJ, 07083, USA"],"raw_orcid":"https://orcid.org/0009-0007-9073-8437","affiliations":[{"raw_affiliation_string":"Chemometrics and Molecular Modeling Laboratory (CMM Lab), Department of Chemistry and Physics, Kean University, 1000 Morris Avenue, Union, NJ, 07083, USA","institution_ids":["https://openalex.org/I47449453"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138171440","display_name":"Lu Li","orcid":"https://orcid.org/0009-0003-1603-6825"},"institutions":[{"id":"https://openalex.org/I47449453","display_name":"Kean University","ror":"https://ror.org/04wzzqn13","country_code":"US","type":"education","lineage":["https://openalex.org/I47449453"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lu Li","raw_affiliation_strings":["Chemometrics and Molecular Modeling Laboratory (CMM Lab), Department of Chemistry and Physics, Kean University, 1000 Morris Avenue, Union, NJ, 07083, USA"],"raw_orcid":"https://orcid.org/0009-0003-1603-6825","affiliations":[{"raw_affiliation_string":"Chemometrics and Molecular Modeling Laboratory (CMM Lab), Department of Chemistry and Physics, Kean University, 1000 Morris Avenue, Union, NJ, 07083, USA","institution_ids":["https://openalex.org/I47449453"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079122928","display_name":"Supratik Kar","orcid":"https://orcid.org/0000-0002-9411-2091"},"institutions":[{"id":"https://openalex.org/I47449453","display_name":"Kean University","ror":"https://ror.org/04wzzqn13","country_code":"US","type":"education","lineage":["https://openalex.org/I47449453"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Supratik Kar","raw_affiliation_strings":["Chemometrics and Molecular Modeling Laboratory (CMM Lab), Department of Chemistry and Physics, Kean University, 1000 Morris Avenue, Union, NJ, 07083, USA"],"raw_orcid":"https://orcid.org/0000-0002-9411-2091","affiliations":[{"raw_affiliation_string":"Chemometrics and Molecular Modeling Laboratory (CMM Lab), Department of Chemistry and Physics, Kean University, 1000 Morris Avenue, Union, NJ, 07083, USA","institution_ids":["https://openalex.org/I47449453"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090392651","display_name":"Jyotsna Bhat-Ambure","orcid":"https://orcid.org/0000-0002-1500-7040"},"institutions":[{"id":"https://openalex.org/I1301507905","display_name":"Tata Motors (India)","ror":"https://ror.org/00b1tsa05","country_code":"IN","type":"company","lineage":["https://openalex.org/I1301507905","https://openalex.org/I4210086519"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Jyotsna Bhat-Ambure","raw_affiliation_strings":["MultiTargetAI JPS LLP (MTAI), Pune, 411015, India"],"raw_orcid":"https://orcid.org/0000-0002-1500-7040","affiliations":[{"raw_affiliation_string":"MultiTargetAI JPS LLP (MTAI), Pune, 411015, India","institution_ids":["https://openalex.org/I1301507905"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136792165","display_name":"Pravin Ambure","orcid":null},"institutions":[{"id":"https://openalex.org/I1301507905","display_name":"Tata Motors (India)","ror":"https://ror.org/00b1tsa05","country_code":"IN","type":"company","lineage":["https://openalex.org/I1301507905","https://openalex.org/I4210086519"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Pravin Ambure","raw_affiliation_strings":["MultiTargetAI JPS LLP (MTAI), Pune, 411015, India"],"raw_orcid":"https://orcid.org/0000-0001-7244-7117","affiliations":[{"raw_affiliation_string":"MultiTargetAI JPS LLP (MTAI), Pune, 411015, India","institution_ids":["https://openalex.org/I1301507905"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5138126495","display_name":"Kunal Roy","orcid":"https://orcid.org/0000-0003-4486-8074"},"institutions":[{"id":"https://openalex.org/I170979836","display_name":"Jadavpur University","ror":"https://ror.org/02af4h012","country_code":"IN","type":"education","lineage":["https://openalex.org/I170979836"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Kunal Roy","raw_affiliation_strings":["Drug Theoretics and Cheminformatics Laboratory (DTC Lab), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India. kunal.roy@jadavpuruniversity.in"],"raw_orcid":"https://orcid.org/0000-0003-4486-8074","affiliations":[{"raw_affiliation_string":"Drug Theoretics and Cheminformatics Laboratory (DTC Lab), Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India. kunal.roy@jadavpuruniversity.in","institution_ids":["https://openalex.org/I170979836"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5138126495"],"corresponding_institution_ids":["https://openalex.org/I170979836"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.7459854,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"40","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.8902999758720398,"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":0.8902999758720398,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.09109999984502792,"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/T12535","display_name":"Machine Learning and Data Classification","score":0.0015999999595806003,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/stacking","display_name":"Stacking","score":0.5913000106811523},{"id":"https://openalex.org/keywords/robustness","display_name":"Robustness (evolution)","score":0.5393000245094299},{"id":"https://openalex.org/keywords/solubility","display_name":"Solubility","score":0.5227000117301941},{"id":"https://openalex.org/keywords/mean-squared-error","display_name":"Mean squared error","score":0.47279998660087585},{"id":"https://openalex.org/keywords/ensemble-forecasting","display_name":"Ensemble forecasting","score":0.46650001406669617},{"id":"https://openalex.org/keywords/ranking","display_name":"Ranking (information retrieval)","score":0.44670000672340393},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.4221999943256378},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.40139999985694885},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.3736000061035156}],"concepts":[{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6578999757766724},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6175000071525574},{"id":"https://openalex.org/C33347731","wikidata":"https://www.wikidata.org/wiki/Q285210","display_name":"Stacking","level":2,"score":0.5913000106811523},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5453000068664551},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.5393000245094299},{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.5227000117301941},{"id":"https://openalex.org/C139945424","wikidata":"https://www.wikidata.org/wiki/Q1940696","display_name":"Mean squared error","level":2,"score":0.47279998660087585},{"id":"https://openalex.org/C119898033","wikidata":"https://www.wikidata.org/wiki/Q3433888","display_name":"Ensemble forecasting","level":2,"score":0.46650001406669617},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.44670000672340393},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.4221999943256378},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.40139999985694885},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.3736000061035156},{"id":"https://openalex.org/C45942800","wikidata":"https://www.wikidata.org/wiki/Q245652","display_name":"Ensemble learning","level":2,"score":0.37059998512268066},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.3682999908924103},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.3596000075340271},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3589000105857849},{"id":"https://openalex.org/C45804977","wikidata":"https://www.wikidata.org/wiki/Q7239673","display_name":"Predictive modelling","level":2,"score":0.34290000796318054},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.33309999108314514},{"id":"https://openalex.org/C46686674","wikidata":"https://www.wikidata.org/wiki/Q466303","display_name":"Boosting (machine learning)","level":2,"score":0.3310000002384186},{"id":"https://openalex.org/C167085575","wikidata":"https://www.wikidata.org/wiki/Q6803654","display_name":"Mean squared prediction error","level":2,"score":0.28870001435279846},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.27959999442100525},{"id":"https://openalex.org/C128990827","wikidata":"https://www.wikidata.org/wiki/Q192830","display_name":"Coefficient of determination","level":2,"score":0.27959999442100525},{"id":"https://openalex.org/C155512373","wikidata":"https://www.wikidata.org/wiki/Q287450","display_name":"Residual","level":2,"score":0.2770000100135803},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2766999900341034},{"id":"https://openalex.org/C2988494973","wikidata":"https://www.wikidata.org/wiki/Q179448","display_name":"Noise immunity","level":3,"score":0.2694999873638153},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.26829999685287476},{"id":"https://openalex.org/C79337645","wikidata":"https://www.wikidata.org/wiki/Q779824","display_name":"Outlier","level":2,"score":0.26589998602867126},{"id":"https://openalex.org/C70153297","wikidata":"https://www.wikidata.org/wiki/Q5591907","display_name":"Gradient boosting","level":3,"score":0.26409998536109924},{"id":"https://openalex.org/C2985358483","wikidata":"https://www.wikidata.org/wiki/Q174211","display_name":"Organic chemicals","level":2,"score":0.2578999996185303},{"id":"https://openalex.org/C177774035","wikidata":"https://www.wikidata.org/wiki/Q1246948","display_name":"Granularity","level":2,"score":0.2540000081062317}],"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":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000098406","descriptor_name":"Ensemble Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098406","descriptor_name":"Ensemble Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098406","descriptor_name":"Ensemble Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098406","descriptor_name":"Ensemble Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098412","descriptor_name":"Predictive Learning Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098412","descriptor_name":"Predictive Learning Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098412","descriptor_name":"Predictive Learning Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098412","descriptor_name":"Predictive Learning Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098437","descriptor_name":"Prediction Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098437","descriptor_name":"Prediction Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098437","descriptor_name":"Prediction Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098437","descriptor_name":"Prediction 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":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-026-00854-x","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-026-00854-x","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"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":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:42258020","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42258020","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":"Journal of computer-aided molecular design","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":60,"referenced_works":["https://openalex.org/W911658671","https://openalex.org/W1973692610","https://openalex.org/W1985699832","https://openalex.org/W1990399577","https://openalex.org/W1996851544","https://openalex.org/W2002646102","https://openalex.org/W2017784810","https://openalex.org/W2018629390","https://openalex.org/W2019980219","https://openalex.org/W2021592048","https://openalex.org/W2038703062","https://openalex.org/W2052226480","https://openalex.org/W2054716083","https://openalex.org/W2057069496","https://openalex.org/W2059856562","https://openalex.org/W2076018148","https://openalex.org/W2076498053","https://openalex.org/W2083620785","https://openalex.org/W2104900375","https://openalex.org/W2124470932","https://openalex.org/W2133857659","https://openalex.org/W2159887157","https://openalex.org/W2169640413","https://openalex.org/W2200017991","https://openalex.org/W2318802957","https://openalex.org/W2342249984","https://openalex.org/W2365747721","https://openalex.org/W2431161782","https://openalex.org/W2604490766","https://openalex.org/W2618838120","https://openalex.org/W2973049920","https://openalex.org/W2999001809","https://openalex.org/W3035965352","https://openalex.org/W3135980175","https://openalex.org/W3215700978","https://openalex.org/W4220751635","https://openalex.org/W4225634031","https://openalex.org/W4235413268","https://openalex.org/W4255523559","https://openalex.org/W4283704882","https://openalex.org/W4312066637","https://openalex.org/W4318952054","https://openalex.org/W4321501969","https://openalex.org/W4385850804","https://openalex.org/W4387740953","https://openalex.org/W4389342560","https://openalex.org/W4391226426","https://openalex.org/W4391944193","https://openalex.org/W4396681820","https://openalex.org/W4398172073","https://openalex.org/W4404857336","https://openalex.org/W4405070604","https://openalex.org/W4409089538","https://openalex.org/W4412535003","https://openalex.org/W4413054652","https://openalex.org/W4414954204","https://openalex.org/W4415202005","https://openalex.org/W4416158712","https://openalex.org/W4416602200","https://openalex.org/W7117991577"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-06-09T06:26:37.801270","created_date":"2026-06-09T00:00:00"}
