{"id":"https://openalex.org/W4413055592","doi":"https://doi.org/10.1186/s13321-025-01057-6","title":"Multi-fidelity graph neural networks for predicting toluene/water partition coefficients","display_name":"Multi-fidelity graph neural networks for predicting toluene/water partition coefficients","publication_year":2025,"publication_date":"2025-08-08","ids":{"openalex":"https://openalex.org/W4413055592","doi":"https://doi.org/10.1186/s13321-025-01057-6","pmid":"https://pubmed.ncbi.nlm.nih.gov/40781680"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-01057-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01057-6","pdf_url":"https://link.springer.com/content/pdf/10.1186/s13321-025-01057-6.pdf","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://link.springer.com/content/pdf/10.1186/s13321-025-01057-6.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5053090954","display_name":"Thomas Nevolianis","orcid":"https://orcid.org/0000-0003-4478-5842"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Thomas Nevolianis","raw_affiliation_strings":["Institute of Technical Thermodynamics, RWTH Aachen University, 52062, Aachen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Technical Thermodynamics, RWTH Aachen University, 52062, Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040905250","display_name":"Jan G. Rittig","orcid":"https://orcid.org/0000-0003-4645-5716"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Jan G. Rittig","raw_affiliation_strings":["Process Systems Engineering, RWTH Aachen University, 52074, Aachen, Germany"],"affiliations":[{"raw_affiliation_string":"Process Systems Engineering, RWTH Aachen University, 52074, Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045091643","display_name":"Alexander Mitsos","orcid":"https://orcid.org/0000-0003-0335-6566"},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]},{"id":"https://openalex.org/I4210133912","display_name":"J\u00fclich Aachen Research Alliance","ror":"https://ror.org/02r0e4r58","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758","https://openalex.org/I4210133912"]},{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Alexander Mitsos","raw_affiliation_strings":["Institute of Climate and Energy Systems ICE-1: Energy Systems Engineering, Forschungszentrum J\u00fclich GmbH, 52425, J\u00fclich, Germany","JARA-SOFT, 52425, J\u00fclich, Germany","Process Systems Engineering, RWTH Aachen University, 52074, Aachen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Climate and Energy Systems ICE-1: Energy Systems Engineering, Forschungszentrum J\u00fclich GmbH, 52425, J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]},{"raw_affiliation_string":"JARA-SOFT, 52425, J\u00fclich, Germany","institution_ids":["https://openalex.org/I4210133912"]},{"raw_affiliation_string":"Process Systems Engineering, RWTH Aachen University, 52074, Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5050082199","display_name":"Kai Leonhard","orcid":"https://orcid.org/0000-0001-6231-6957"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Kai Leonhard","raw_affiliation_strings":["Institute of Technical Thermodynamics, RWTH Aachen University, 52062, Aachen, Germany. kai.leonhard@ltt.rwth-aachen.de"],"affiliations":[{"raw_affiliation_string":"Institute of Technical Thermodynamics, RWTH Aachen University, 52062, Aachen, Germany. kai.leonhard@ltt.rwth-aachen.de","institution_ids":["https://openalex.org/I887968799"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5053090954"],"corresponding_institution_ids":["https://openalex.org/I887968799"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.1502573,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"17","issue":"1","first_page":"123","last_page":"123"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9986000061035156,"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/T11434","display_name":"Electrochemical Analysis and Applications","score":0.9801999926567078,"subfield":{"id":"https://openalex.org/subfields/1603","display_name":"Electrochemistry"},"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/computer-science","display_name":"Computer science","score":0.6562687158584595},{"id":"https://openalex.org/keywords/mean-squared-error","display_name":"Mean squared error","score":0.645330548286438},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5546558499336243},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5394312739372253},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5094805359840393},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.5011715888977051},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.24509525299072266},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.21243572235107422}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6562687158584595},{"id":"https://openalex.org/C139945424","wikidata":"https://www.wikidata.org/wiki/Q1940696","display_name":"Mean squared error","level":2,"score":0.645330548286438},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5546558499336243},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5394312739372253},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5094805359840393},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.5011715888977051},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.24509525299072266},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.21243572235107422}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-01057-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01057-6","pdf_url":"https://link.springer.com/content/pdf/10.1186/s13321-025-01057-6.pdf","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:40781680","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40781680","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:bfd78cfdb5ca41f6a9c7057c01105af0","is_oa":true,"landing_page_url":"https://doaj.org/article/bfd78cfdb5ca41f6a9c7057c01105af0","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 17, Iss 1, Pp 1-14 (2025)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:12333204","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12333204","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-01057-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01057-6","pdf_url":"https://link.springer.com/content/pdf/10.1186/s13321-025-01057-6.pdf","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Clean water and sanitation","score":0.699999988079071,"id":"https://metadata.un.org/sdg/6"}],"awards":[{"id":"https://openalex.org/G2501470717","display_name":null,"funder_award_id":"191948804","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G703264048","display_name":null,"funder_award_id":"466417970","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320324232","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4413055592.pdf","grobid_xml":"https://content.openalex.org/works/W4413055592.grobid-xml"},"referenced_works_count":70,"referenced_works":["https://openalex.org/W571464834","https://openalex.org/W765815668","https://openalex.org/W1510224559","https://openalex.org/W1976848779","https://openalex.org/W1976883040","https://openalex.org/W1990348932","https://openalex.org/W1998311030","https://openalex.org/W2005220728","https://openalex.org/W2030687437","https://openalex.org/W2033428036","https://openalex.org/W2055803559","https://openalex.org/W2061650979","https://openalex.org/W2073328513","https://openalex.org/W2084486503","https://openalex.org/W2086957099","https://openalex.org/W2089545684","https://openalex.org/W2090996511","https://openalex.org/W2094691530","https://openalex.org/W2102479939","https://openalex.org/W2110849855","https://openalex.org/W2132795750","https://openalex.org/W2135732933","https://openalex.org/W2147910787","https://openalex.org/W2165698076","https://openalex.org/W2259933962","https://openalex.org/W2319764217","https://openalex.org/W2321629676","https://openalex.org/W2477754403","https://openalex.org/W2735246657","https://openalex.org/W2738935215","https://openalex.org/W2794867021","https://openalex.org/W2911997094","https://openalex.org/W2991028530","https://openalex.org/W2994986327","https://openalex.org/W3048967681","https://openalex.org/W3118102630","https://openalex.org/W3166162063","https://openalex.org/W3171375210","https://openalex.org/W3210035614","https://openalex.org/W3212671571","https://openalex.org/W4211031915","https://openalex.org/W4213342439","https://openalex.org/W4213458747","https://openalex.org/W4221088696","https://openalex.org/W4225731953","https://openalex.org/W4280507575","https://openalex.org/W4283721361","https://openalex.org/W4310273071","https://openalex.org/W4310993776","https://openalex.org/W4311008334","https://openalex.org/W4312129726","https://openalex.org/W4313396405","https://openalex.org/W4318159339","https://openalex.org/W4321793135","https://openalex.org/W4368276354","https://openalex.org/W4380355983","https://openalex.org/W4387354551","https://openalex.org/W4387400306","https://openalex.org/W4388708886","https://openalex.org/W4390221451","https://openalex.org/W4390591490","https://openalex.org/W4392157869","https://openalex.org/W4396621255","https://openalex.org/W4401356519","https://openalex.org/W4403466186","https://openalex.org/W4403494582","https://openalex.org/W4403950476","https://openalex.org/W4405013994","https://openalex.org/W6911971772","https://openalex.org/W6931934423"],"related_works":["https://openalex.org/W2961085424","https://openalex.org/W4306674287","https://openalex.org/W4387369504","https://openalex.org/W4394896187","https://openalex.org/W3170094116","https://openalex.org/W4386462264","https://openalex.org/W3107602296","https://openalex.org/W4364306694","https://openalex.org/W4312192474","https://openalex.org/W4283697347"],"abstract_inverted_index":{"Accurate":[0],"prediction":[1],"of":[2,6,20,35,50,63,123,138,158,179,206],"toluene/water":[3,190,212],"partition":[4,191,213],"coefficients":[5,22],"neutral":[7],"species":[8],"is":[9],"crucial":[10],"in":[11,82],"drug":[12],"discovery":[13],"and":[14,57,78,102,194],"separation":[15],"processes;":[16],"however,":[17],"data-driven":[18],"modeling":[19],"these":[21],"remains":[23],"challenging":[24,106],"due":[25],"to":[26,98,134,188],"limited":[27,199],"available":[28,36],"experimental":[29,59,200],"data.":[30,201],"To":[31],"address":[32,195],"the":[33,69,73,131,149,177,204,207],"limitation":[34],"data,":[37],"we":[38],"apply":[39],"multi-fidelity":[40,180],"learning":[41,80,114,153,181],"approaches":[42,81,182],"leveraging":[43],"a":[44,120,135,155],"quantum":[45,185],"chemical":[46,186],"dataset":[47,60],"(low":[48],"fidelity)":[49,62],"approximately":[51],"9000":[52],"entries":[53,66],"generated":[54],"by":[55,198],"COSMO-RS":[56],"an":[58],"(high":[61],"about":[64],"250":[65],"collected":[67],"from":[68],"literature.":[70],"We":[71,202],"explore":[72],"transfer":[74],"learning,":[75,77],"feature-augmented":[76],"multi-target":[79,113,152],"combination":[83],"with":[84,95,104],"graph":[85],"neural":[86],"networks,":[87],"validating":[88],"them":[89],"on":[90],"two":[91],"external":[92],"datasets:":[93],"one":[94,103],"molecules":[96,107],"similar":[97],"training":[99],"data":[100,187],"(EXT-Zamora)":[101],"more":[105,170],"(EXT-SAMPL9).":[108],"Our":[109],"results":[110],"show":[111],"that":[112,183],"significantly":[115],"improves":[116],"predictive":[117],"accuracy,":[118],"achieving":[119],"root-mean-square":[121,136,156],"error":[122,137,157],"0.44":[124],"<mml:math":[125,140,160],"xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mrow><mml:mo>log</mml:mo>":[126,141,161],"<mml:mi>P</mml:mi></mml:mrow>":[127,142,162],"</mml:math>":[128,143,163],"units":[129,144],"for":[130,145,169],"EXT-Zamora,":[132],"compared":[133],"0.63":[139],"single-task":[146],"models.":[147],"For":[148],"EXT-SAMPL9":[150],"dataset,":[151],"achieves":[154],"1.02":[159],"units,":[164],"indicating":[165],"reasonable":[166],"performance":[167],"even":[168],"complex":[171],"molecular":[172],"structures.":[173],"These":[174],"findings":[175],"highlight":[176],"potential":[178],"leverage":[184],"improve":[189],"coefficient":[192],"predictions":[193],"challenges":[196],"posed":[197],"expect":[203],"applicability":[205],"methods":[208],"used":[209],"beyond":[210],"just":[211],"coefficients.":[214]},"counts_by_year":[],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}