{"id":"https://openalex.org/W4416205225","doi":"https://doi.org/10.1186/s13321-025-01112-2","title":"Predicting the critical micelle concentration of binary surfactant mixtures using machine learning","display_name":"Predicting the critical micelle concentration of binary surfactant mixtures using machine learning","publication_year":2025,"publication_date":"2025-11-12","ids":{"openalex":"https://openalex.org/W4416205225","doi":"https://doi.org/10.1186/s13321-025-01112-2","pmid":"https://pubmed.ncbi.nlm.nih.gov/41225552"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-01112-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01112-2","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01112-2","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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","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://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01112-2","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5075870619","display_name":"Aditya Choudhary","orcid":"https://orcid.org/0000-0001-5609-3793"},"institutions":[{"id":"https://openalex.org/I192454743","display_name":"Sandia National Laboratories California","ror":"https://ror.org/058m7ey48","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1330989302","https://openalex.org/I192454743","https://openalex.org/I198811213","https://openalex.org/I198811213","https://openalex.org/I4210104735"]},{"id":"https://openalex.org/I4210104735","display_name":"Sandia National Laboratories","ror":"https://ror.org/01apwpt12","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210104735"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Aditya Choudhary","raw_affiliation_strings":["Sandia National Laboratories, Albuquerque, NM, USA. achoudh@sandia.gov","Sandia National Laboratories, Albuquerque, NM, USA"],"affiliations":[{"raw_affiliation_string":"Sandia National Laboratories, Albuquerque, NM, USA. achoudh@sandia.gov","institution_ids":["https://openalex.org/I4210104735","https://openalex.org/I192454743"]},{"raw_affiliation_string":"Sandia National Laboratories, Albuquerque, NM, USA","institution_ids":["https://openalex.org/I4210104735"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058062048","display_name":"Saaketh Desai","orcid":"https://orcid.org/0009-0001-3057-6559"},"institutions":[{"id":"https://openalex.org/I4210104735","display_name":"Sandia National Laboratories","ror":"https://ror.org/01apwpt12","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210104735"]},{"id":"https://openalex.org/I4210127218","display_name":"Center for Integrated Nanotechnologies","ror":"https://ror.org/031yh0y38","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I198811213","https://openalex.org/I4210120050","https://openalex.org/I4210127218"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Saaketh Desai","raw_affiliation_strings":["Center for Integrated Nanotechnologies, Sandia National Laboratories, Albuquerque, NM, USA"],"affiliations":[{"raw_affiliation_string":"Center for Integrated Nanotechnologies, Sandia National Laboratories, Albuquerque, NM, USA","institution_ids":["https://openalex.org/I4210127218","https://openalex.org/I4210104735"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000532286","display_name":"Methun Kamruzzaman","orcid":"https://orcid.org/0000-0002-8680-7061"},"institutions":[{"id":"https://openalex.org/I192454743","display_name":"Sandia National Laboratories California","ror":"https://ror.org/058m7ey48","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1330989302","https://openalex.org/I192454743","https://openalex.org/I198811213","https://openalex.org/I198811213","https://openalex.org/I4210104735"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Methun Kamruzzaman","raw_affiliation_strings":["Sandia National Laboratories, Livermore, CA, USA"],"affiliations":[{"raw_affiliation_string":"Sandia National Laboratories, Livermore, CA, USA","institution_ids":["https://openalex.org/I192454743"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071399690","display_name":"Alexander Landera","orcid":"https://orcid.org/0000-0002-5314-9357"},"institutions":[{"id":"https://openalex.org/I192454743","display_name":"Sandia National Laboratories California","ror":"https://ror.org/058m7ey48","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1330989302","https://openalex.org/I192454743","https://openalex.org/I198811213","https://openalex.org/I198811213","https://openalex.org/I4210104735"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alexander Landera","raw_affiliation_strings":["Sandia National Laboratories, Livermore, CA, USA"],"affiliations":[{"raw_affiliation_string":"Sandia National Laboratories, Livermore, CA, USA","institution_ids":["https://openalex.org/I192454743"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091289930","display_name":"Koushik Ghosh","orcid":"https://orcid.org/0000-0002-1188-699X"},"institutions":[{"id":"https://openalex.org/I4210104735","display_name":"Sandia National Laboratories","ror":"https://ror.org/01apwpt12","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210104735"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Koushik Ghosh","raw_affiliation_strings":["Sandia National Laboratories, Albuquerque, NM, USA"],"affiliations":[{"raw_affiliation_string":"Sandia National Laboratories, Albuquerque, NM, USA","institution_ids":["https://openalex.org/I4210104735"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5088271614","display_name":"Kunal Poorey","orcid":"https://orcid.org/0000-0003-3665-0235"},"institutions":[{"id":"https://openalex.org/I192454743","display_name":"Sandia National Laboratories California","ror":"https://ror.org/058m7ey48","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1330989302","https://openalex.org/I192454743","https://openalex.org/I198811213","https://openalex.org/I198811213","https://openalex.org/I4210104735"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kunal Poorey","raw_affiliation_strings":["Sandia National Laboratories, Livermore, CA, USA. kpoorey@sandia.gov","Sandia National Laboratories, Livermore, CA, USA"],"affiliations":[{"raw_affiliation_string":"Sandia National Laboratories, Livermore, CA, USA. kpoorey@sandia.gov","institution_ids":["https://openalex.org/I192454743"]},{"raw_affiliation_string":"Sandia National Laboratories, Livermore, CA, USA","institution_ids":["https://openalex.org/I192454743"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5075870619"],"corresponding_institution_ids":["https://openalex.org/I192454743","https://openalex.org/I4210104735"],"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":0.2443333,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"17","issue":"1","first_page":"170","last_page":"170"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10721","display_name":"Surfactants and Colloidal Systems","score":0.8215000033378601,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10721","display_name":"Surfactants and Colloidal Systems","score":0.8215000033378601,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/T11915","display_name":"Pickering emulsions and particle stabilization","score":0.028200000524520874,"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/T10405","display_name":"Advanced Polymer Synthesis and Characterization","score":0.022199999541044235,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/interpretability","display_name":"Interpretability","score":0.7235000133514404},{"id":"https://openalex.org/keywords/critical-micelle-concentration","display_name":"Critical micelle concentration","score":0.6101999878883362},{"id":"https://openalex.org/keywords/binary-number","display_name":"Binary number","score":0.5789999961853027},{"id":"https://openalex.org/keywords/pulmonary-surfactant","display_name":"Pulmonary surfactant","score":0.5544000267982483},{"id":"https://openalex.org/keywords/micelle","display_name":"Micelle","score":0.4767000079154968},{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.4307999908924103},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.35830000042915344}],"concepts":[{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.7235000133514404},{"id":"https://openalex.org/C64237528","wikidata":"https://www.wikidata.org/wiki/Q607000","display_name":"Critical micelle concentration","level":4,"score":0.6101999878883362},{"id":"https://openalex.org/C48372109","wikidata":"https://www.wikidata.org/wiki/Q3913","display_name":"Binary number","level":2,"score":0.5789999961853027},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5659999847412109},{"id":"https://openalex.org/C58226133","wikidata":"https://www.wikidata.org/wiki/Q1324199","display_name":"Pulmonary surfactant","level":2,"score":0.5544000267982483},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4844000041484833},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.48019999265670776},{"id":"https://openalex.org/C11268172","wikidata":"https://www.wikidata.org/wiki/Q421110","display_name":"Micelle","level":3,"score":0.4767000079154968},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.4307999908924103},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.367900013923645},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.35830000042915344},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.3564999997615814},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.3547999858856201},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.34779998660087585},{"id":"https://openalex.org/C66905080","wikidata":"https://www.wikidata.org/wiki/Q17005494","display_name":"Binary classification","level":3,"score":0.32420000433921814},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3237999975681305},{"id":"https://openalex.org/C2780440489","wikidata":"https://www.wikidata.org/wiki/Q5227278","display_name":"Data-driven","level":2,"score":0.3174000084400177},{"id":"https://openalex.org/C137800194","wikidata":"https://www.wikidata.org/wiki/Q11713455","display_name":"Interpolation (computer graphics)","level":3,"score":0.2865000069141388},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.2761000096797943},{"id":"https://openalex.org/C176217482","wikidata":"https://www.wikidata.org/wiki/Q860554","display_name":"Metric (unit)","level":2,"score":0.26030001044273376},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.2535000145435333},{"id":"https://openalex.org/C37616216","wikidata":"https://www.wikidata.org/wiki/Q3218363","display_name":"Lasso (programming language)","level":2,"score":0.2515999972820282}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-01112-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01112-2","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01112-2","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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:41225552","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41225552","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:166b89c72ff542789a045651fe704b69","is_oa":true,"landing_page_url":"https://doaj.org/article/166b89c72ff542789a045651fe704b69","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 1-17 (2025)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:11421994","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12613689","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-01112-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01112-2","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01112-2","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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2209453243","display_name":null,"funder_award_id":"DE-NA0003525","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G2214935549","display_name":null,"funder_award_id":"NA0003525","funder_id":"https://openalex.org/F4320338291","funder_display_name":"Sandia National Laboratories"},{"id":"https://openalex.org/G288067973","display_name":null,"funder_award_id":"0003525","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G4903105778","display_name":null,"funder_award_id":"NA0003525","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G4947178736","display_name":null,"funder_award_id":"-NA0003525","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G648530007","display_name":null,"funder_award_id":"DE-NA000352","funder_id":"https://openalex.org/F4320338291","funder_display_name":"Sandia National Laboratories"},{"id":"https://openalex.org/G8279418378","display_name":null,"funder_award_id":"DE-NA0003525","funder_id":"https://openalex.org/F4320338291","funder_display_name":"Sandia National Laboratories"}],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320315466","display_name":"Center for Integrated Nanotechnologies","ror":"https://ror.org/031yh0y38"},{"id":"https://openalex.org/F4320338291","display_name":"Sandia National Laboratories","ror":"https://ror.org/01apwpt12"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4416205225.pdf","grobid_xml":"https://content.openalex.org/works/W4416205225.grobid-xml"},"referenced_works_count":78,"referenced_works":["https://openalex.org/W1970472784","https://openalex.org/W1977579287","https://openalex.org/W1979063317","https://openalex.org/W1992779663","https://openalex.org/W1998674485","https://openalex.org/W2013049930","https://openalex.org/W2019830132","https://openalex.org/W2027381015","https://openalex.org/W2037744464","https://openalex.org/W2043612553","https://openalex.org/W2044461197","https://openalex.org/W2046930956","https://openalex.org/W2049741761","https://openalex.org/W2055361249","https://openalex.org/W2056893134","https://openalex.org/W2059560778","https://openalex.org/W2060145736","https://openalex.org/W2060199322","https://openalex.org/W2060750447","https://openalex.org/W2064650881","https://openalex.org/W2066262772","https://openalex.org/W2066784560","https://openalex.org/W2067122983","https://openalex.org/W2067489210","https://openalex.org/W2072103968","https://openalex.org/W2084432660","https://openalex.org/W2085282611","https://openalex.org/W2088349091","https://openalex.org/W2145624989","https://openalex.org/W2153391048","https://openalex.org/W2154431578","https://openalex.org/W2156665896","https://openalex.org/W2159887157","https://openalex.org/W2315237311","https://openalex.org/W2318754467","https://openalex.org/W2329216641","https://openalex.org/W2408498575","https://openalex.org/W2412994125","https://openalex.org/W2521015028","https://openalex.org/W2556307944","https://openalex.org/W2579811554","https://openalex.org/W2770876152","https://openalex.org/W2791355014","https://openalex.org/W2897389255","https://openalex.org/W2943918751","https://openalex.org/W2949013033","https://openalex.org/W2990159985","https://openalex.org/W3023022813","https://openalex.org/W3023418936","https://openalex.org/W3046655807","https://openalex.org/W3093252872","https://openalex.org/W3093313039","https://openalex.org/W3104416192","https://openalex.org/W3135579915","https://openalex.org/W3152899694","https://openalex.org/W3154159820","https://openalex.org/W3160692664","https://openalex.org/W3195328848","https://openalex.org/W4205831129","https://openalex.org/W4213285226","https://openalex.org/W4224786608","https://openalex.org/W4234542097","https://openalex.org/W4282045057","https://openalex.org/W4293447365","https://openalex.org/W4295138534","https://openalex.org/W4295763226","https://openalex.org/W4307814009","https://openalex.org/W4310335664","https://openalex.org/W4313893425","https://openalex.org/W4324344616","https://openalex.org/W4380081106","https://openalex.org/W4386258433","https://openalex.org/W4390016268","https://openalex.org/W4392613690","https://openalex.org/W4402326820","https://openalex.org/W4403262232","https://openalex.org/W4403283435","https://openalex.org/W4406801486"],"related_works":[],"abstract_inverted_index":{"Surfactant":[0],"mixtures":[1,60,267],"play":[2],"a":[3,31,62,234,309],"critical":[4,37,246],"role":[5],"in":[6,321],"industries":[7],"such":[8,110,174],"as":[9,18,111,175],"drug":[10],"delivery,":[11],"cosmetics,":[12],"firefighting":[13],"foams,":[14],"and":[15,48,54,70,115,137,155,182,195,214,227,285,296,305,326],"lubrication,":[16],"serving":[17],"foundational":[19],"components":[20,265],"of":[21,59,90,145,159,192,200,219,263,266,299,316],"the":[22,36,57,67,88,122,129,197,241,261,313],"global":[23],"economy.":[24],"Their":[25],"performance":[26,290],"hinges":[27],"on":[28],"micelle":[29,38,247],"formation,":[30],"self-assembly":[32],"process":[33],"governed":[34],"by":[35,210],"concentration":[39,248],"(CMC),":[40],"which":[41,104],"enables":[42],"key":[43],"functions":[44],"like":[45],"solubilization,":[46],"emulsification,":[47],"targeted":[49],"molecular":[50,98,135],"delivery.":[51],"However,":[52],"rapidly":[53],"accurately":[55],"predicting":[56],"CMC":[58,89,146,287],"remains":[61],"significant":[63],"challenge":[64],"due":[65],"to":[66,86],"chemical":[68],"diversity":[69],"nonlinear":[71,277],"interactions":[72,136,278],"between":[73,279],"surfactants.":[74],"Here,":[75],"we":[76],"introduce":[77],"an":[78],"artificial":[79,272],"neural":[80,273],"network":[81,274],"(ANN)-based":[82],"machine":[83,236],"learning":[84,237],"framework":[85,205,238,293],"predict":[87],"binary":[91,252],"surfactant":[92,102,166,193,208,253],"mixtures.":[93],"Our":[94],"workflow":[95],"leverages":[96],"cheminformatics-derived":[97],"descriptors":[99],"for":[100,163,240,251,312],"each":[101],"component,":[103],"are":[105],"then":[106],"aggregated":[107],"using":[108,268],"strategies":[109],"concatenation,":[112],"arithmetic":[113,123,269],"mean,":[114,270],"harmonic":[116],"mean.":[117],"We":[118],"find":[119],"that":[120,172],"pairing":[121],"mean":[124],"strategy":[125],"with":[126,189,319],"ANN":[127],"yields":[128],"best":[130],"performance,":[131],"effectively":[132],"capturing":[133],"complex":[134],"enabling":[138,215,283],"dual":[139],"predictive":[140],"capabilities:":[141],"(1)":[142],"precise":[143],"interpolation":[144],"values":[147],"at":[148],"untested":[149],"mole":[150],"fractions":[151],"within":[152],"known":[153],"mixtures,":[154,254],"(2)":[156],"accurate":[157,284],"prediction":[158],"complete":[160],"CMC-composition":[161],"profiles":[162,250],"entirely":[164],"novel":[165,235],"combinations.":[167],"SHAP-based":[168],"interpretability":[169],"analysis":[170],"highlights":[171],"features":[173,262],"hydrophobic":[176],"surface":[177],"area,":[178],"electronic":[179],"topological":[180],"descriptors,":[181],"headgroup":[183],"basicity":[184],"drive":[185],"model":[186,275],"predictions,":[187],"aligning":[188],"core":[190],"principles":[191],"chemistry":[194],"reinforcing":[196],"mechanistic":[198],"validity":[199],"our":[201,271],"model.":[202],"Overall,":[203],"this":[204,292],"accelerates":[206],"data-driven":[207],"design":[209,304],"reducing":[211],"experimental":[212],"burden":[213],"rapid,":[216],"rational":[217,314],"optimization":[218],"formulations":[220],"across":[221],"pharmaceuticals,":[222,325],"personal":[223],"care,":[224],"environmental":[225,323],"remediation,":[226,324],"enhanced":[228],"oil":[229],"recovery.Scientific":[230],"contributionThis":[231],"study":[232],"presents":[233],"that,":[239],"first":[242],"time,":[243],"predicts":[244],"full":[245],"(CMC)-composition":[249],"including":[255],"untrained":[256],"systems.":[257],"By":[258],"strategically":[259],"combining":[260],"individual":[264],"deciphers":[276],"chemically":[280],"distinct":[281],"surfactants,":[282],"generalizable":[286],"predictions.":[288],"Beyond":[289],"gains,":[291],"facilitates":[294],"rapid":[295],"systematic":[297],"exploration":[298],"formulation":[300],"space":[301],"via":[302],"inverse":[303],"high-throughput":[306],"screening,":[307],"establishing":[308],"powerful":[310],"foundation":[311],"development":[315],"next-generation":[317],"surfactants":[318],"applications":[320],"energy,":[322],"biomedical":[327],"science.":[328]},"counts_by_year":[],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2025-11-12T00:00:00"}
