{"id":"https://openalex.org/W7225091973","doi":"https://doi.org/10.1557/s43577-026-01202-y","title":"High-throughput simulations and machine learning to predict miscibility in polymers","display_name":"High-throughput simulations and machine learning to predict miscibility in polymers","publication_year":2026,"publication_date":"2026-11-02","ids":{"openalex":"https://openalex.org/W7225091973","doi":"https://doi.org/10.1557/s43577-026-01202-y"},"language":"en","primary_location":{"id":"doi:10.1557/s43577-026-01202-y","doi":"https://doi.org/10.1557/s43577-026-01202-y","is_oa":true,"landing_page_url":"https://doi.org/10.1557/s43577-026-01202-y","pdf_url":"https://link.springer.com/content/pdf/10.1557/s43577-026-01202-y.pdf","source":{"id":"https://openalex.org/S55806205","display_name":"MRS Bulletin","issn_l":"0883-7694","issn":["0883-7694","1938-1425"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-2","norway-2","poland-100","russia-white-list-1"],"host_organization":"https://openalex.org/P4310319965","host_organization_name":"Springer Nature","host_organization_lineage":["https://openalex.org/P4310319965"],"host_organization_lineage_names":["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":"MRS Bulletin","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1557/s43577-026-01202-y.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5128272875","display_name":"Lois Smith","orcid":"https://orcid.org/0000-0003-0853-8676","observed_orcids":["https://orcid.org/0000-0003-0853-8676"]},"institutions":[{"id":"https://openalex.org/I146655781","display_name":"University of Liverpool","ror":"https://ror.org/04xs57h96","country_code":"GB","type":"education","lineage":["https://openalex.org/I146655781"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Lois Smith","raw_affiliation_strings":["Department of Chemistry, University of Liverpool, Liverpool, L69 72X, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Liverpool, Liverpool, L69 72X, UK","institution_ids":["https://openalex.org/I146655781"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063690768","display_name":"Samuel Ericson","orcid":"https://orcid.org/0009-0004-9134-6652","observed_orcids":["https://orcid.org/0009-0004-9134-6652"]},"institutions":[{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Samuel Ericson","raw_affiliation_strings":["Department of Chemistry, School of Natural Sciences, The University of Manchester, Manchester, M13 9PL, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, School of Natural Sciences, The University of Manchester, Manchester, M13 9PL, UK","institution_ids":["https://openalex.org/I28407311"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5087698801","display_name":"Paola Carbone","orcid":"https://orcid.org/0000-0001-9927-8376","observed_orcids":["https://orcid.org/0000-0001-9927-8376"]},"institutions":[{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Paola Carbone","raw_affiliation_strings":["Department of Chemistry, School of Natural Sciences, The University of Manchester, Manchester, M13 9PL, UK"],"raw_orcid":"https://orcid.org/0000-0001-9927-8376","affiliations":[{"raw_affiliation_string":"Department of Chemistry, School of Natural Sciences, The University of Manchester, Manchester, M13 9PL, UK","institution_ids":["https://openalex.org/I28407311"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5087698801","https://openalex.org/A5128272875"],"corresponding_institution_ids":["https://openalex.org/I146655781","https://openalex.org/I28407311"],"apc_list":{"value":3490,"currency":"USD","value_usd":3490},"apc_paid":{"value":3490,"currency":"USD","value_usd":3490},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.69173477,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9916999936103821,"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":0.9916999936103821,"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/T10389","display_name":"Polymer crystallization and properties","score":0.0035000001080334187,"subfield":{"id":"https://openalex.org/subfields/2507","display_name":"Polymers and Plastics"},"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/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.0034000000450760126,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/polymer-miscibility","display_name":"polymer miscibility","score":0.996999979019165},{"id":"https://openalex.org/keywords/high-throughput-simulation","display_name":"high-throughput simulation","score":0.8579999804496765},{"id":"https://openalex.org/keywords/machine-learning-prediction","display_name":"machine learning prediction","score":0.9190000295639038},{"id":"https://openalex.org/keywords/polymer-blends","display_name":"polymer blends","score":0.847000002861023},{"id":"https://openalex.org/keywords/polymer-composites","display_name":"polymer composites","score":0.7620000243186951},{"id":"https://openalex.org/keywords/flory-huggins-theory","display_name":"Flory-Huggins theory","score":0.8709999918937683},{"id":"https://openalex.org/keywords/solubility-parameter","display_name":"solubility parameter","score":0.9440000057220459},{"id":"https://openalex.org/keywords/training-data-generation","display_name":"training data generation","score":0.6700000166893005},{"id":"https://openalex.org/keywords/phase-behavior","display_name":"phase behavior","score":0.6359999775886536},{"id":"https://openalex.org/keywords/structure-property-relationships","display_name":"structure-property relationships","score":0.5770000219345093}],"concepts":[{"id":"https://openalex.org/C110884469","wikidata":"https://www.wikidata.org/wiki/Q906367","display_name":"Miscibility","level":3,"score":0.9186999797821045},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5652999877929688},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.5228000283241272},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.498199999332428},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.491100013256073},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.45669999718666077},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4442000091075897},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4083999991416931},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.3808000087738037},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.33550000190734863},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.321399986743927},{"id":"https://openalex.org/C188109995","wikidata":"https://www.wikidata.org/wiki/Q1645085","display_name":"Lower critical solution temperature","level":4,"score":0.32010000944137573},{"id":"https://openalex.org/C187404810","wikidata":"https://www.wikidata.org/wiki/Q733193","display_name":"Polymer blend","level":4,"score":0.3140999972820282},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.313400000333786},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.3125},{"id":"https://openalex.org/C47822265","wikidata":"https://www.wikidata.org/wiki/Q854457","display_name":"Complex system","level":2,"score":0.30300000309944153},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.30250000953674316},{"id":"https://openalex.org/C168167062","wikidata":"https://www.wikidata.org/wiki/Q1117970","display_name":"Component (thermodynamics)","level":2,"score":0.2784000039100647},{"id":"https://openalex.org/C201995342","wikidata":"https://www.wikidata.org/wiki/Q682496","display_name":"Systems engineering","level":1,"score":0.27250000834465027},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.26669999957084656},{"id":"https://openalex.org/C29234059","wikidata":"https://www.wikidata.org/wiki/Q2666979","display_name":"Spinodal decomposition","level":3,"score":0.2554999887943268}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1557/s43577-026-01202-y","doi":"https://doi.org/10.1557/s43577-026-01202-y","is_oa":true,"landing_page_url":"https://doi.org/10.1557/s43577-026-01202-y","pdf_url":"https://link.springer.com/content/pdf/10.1557/s43577-026-01202-y.pdf","source":{"id":"https://openalex.org/S55806205","display_name":"MRS Bulletin","issn_l":"0883-7694","issn":["0883-7694","1938-1425"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-2","norway-2","poland-100","russia-white-list-1"],"host_organization":"https://openalex.org/P4310319965","host_organization_name":"Springer Nature","host_organization_lineage":["https://openalex.org/P4310319965"],"host_organization_lineage_names":["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":"MRS Bulletin","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1557/s43577-026-01202-y","doi":"https://doi.org/10.1557/s43577-026-01202-y","is_oa":true,"landing_page_url":"https://doi.org/10.1557/s43577-026-01202-y","pdf_url":"https://link.springer.com/content/pdf/10.1557/s43577-026-01202-y.pdf","source":{"id":"https://openalex.org/S55806205","display_name":"MRS Bulletin","issn_l":"0883-7694","issn":["0883-7694","1938-1425"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-2","norway-2","poland-100","russia-white-list-1"],"host_organization":"https://openalex.org/P4310319965","host_organization_name":"Springer Nature","host_organization_lineage":["https://openalex.org/P4310319965"],"host_organization_lineage_names":["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":"MRS Bulletin","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320006","display_name":"Royal Society","ror":"https://ror.org/03wnrjx87"},{"id":"https://openalex.org/F4320338335","display_name":"H2020 European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7225091973.pdf","grobid_xml":"https://content.openalex.org/works/W7225091973.grobid-xml"},"referenced_works_count":152,"referenced_works":["https://openalex.org/W1481846339","https://openalex.org/W1885003624","https://openalex.org/W1966807075","https://openalex.org/W1966966128","https://openalex.org/W1971307042","https://openalex.org/W1975214540","https://openalex.org/W1977342899","https://openalex.org/W1977829008","https://openalex.org/W1992339286","https://openalex.org/W1992723031","https://openalex.org/W2007638479","https://openalex.org/W2009429896","https://openalex.org/W2011339559","https://openalex.org/W2012504413","https://openalex.org/W2013225728","https://openalex.org/W2021520922","https://openalex.org/W2027707345","https://openalex.org/W2030513909","https://openalex.org/W2032215680","https://openalex.org/W2035839596","https://openalex.org/W2037810442","https://openalex.org/W2037945343","https://openalex.org/W2041278780","https://openalex.org/W2043635028","https://openalex.org/W2046577852","https://openalex.org/W2049704086","https://openalex.org/W2050314432","https://openalex.org/W2050498406","https://openalex.org/W2051381895","https://openalex.org/W2052563605","https://openalex.org/W2062195468","https://openalex.org/W2063639526","https://openalex.org/W2068648933","https://openalex.org/W2074348317","https://openalex.org/W2084175206","https://openalex.org/W2092024240","https://openalex.org/W2092368765","https://openalex.org/W2098474447","https://openalex.org/W2107967526","https://openalex.org/W2136294674","https://openalex.org/W2150981663","https://openalex.org/W2160330738","https://openalex.org/W2162235098","https://openalex.org/W2166295771","https://openalex.org/W2167624291","https://openalex.org/W2170711116","https://openalex.org/W2302501749","https://openalex.org/W2315837940","https://openalex.org/W2472797552","https://openalex.org/W2492289546","https://openalex.org/W2496611002","https://openalex.org/W2508342052","https://openalex.org/W2510475640","https://openalex.org/W2518824023","https://openalex.org/W2605114118","https://openalex.org/W2617305343","https://openalex.org/W2769215418","https://openalex.org/W2785073945","https://openalex.org/W2801837670","https://openalex.org/W2885401443","https://openalex.org/W2898021236","https://openalex.org/W2901428389","https://openalex.org/W2904991293","https://openalex.org/W2905405736","https://openalex.org/W2910118941","https://openalex.org/W2912807874","https://openalex.org/W2912993693","https://openalex.org/W2936240168","https://openalex.org/W2945631900","https://openalex.org/W2952796460","https://openalex.org/W2953259383","https://openalex.org/W2976224320","https://openalex.org/W2994764747","https://openalex.org/W3000664496","https://openalex.org/W3008285131","https://openalex.org/W3009171431","https://openalex.org/W3013285202","https://openalex.org/W3018343842","https://openalex.org/W3022461448","https://openalex.org/W3033817172","https://openalex.org/W3034200051","https://openalex.org/W3128591769","https://openalex.org/W3139217191","https://openalex.org/W3172660777","https://openalex.org/W3174990168","https://openalex.org/W3180219725","https://openalex.org/W3186698186","https://openalex.org/W3201073812","https://openalex.org/W3203910066","https://openalex.org/W4205573868","https://openalex.org/W4211167222","https://openalex.org/W4220806145","https://openalex.org/W4220836145","https://openalex.org/W4220855002","https://openalex.org/W4232410539","https://openalex.org/W4255880045","https://openalex.org/W4282960710","https://openalex.org/W4294091505","https://openalex.org/W4295681962","https://openalex.org/W4295781579","https://openalex.org/W4307772204","https://openalex.org/W4308586705","https://openalex.org/W4310102480","https://openalex.org/W4312689082","https://openalex.org/W4318925679","https://openalex.org/W4323647804","https://openalex.org/W4361770563","https://openalex.org/W4366090477","https://openalex.org/W4366769286","https://openalex.org/W4367172734","https://openalex.org/W4376455578","https://openalex.org/W4383742592","https://openalex.org/W4383955629","https://openalex.org/W4383982233","https://openalex.org/W4385515857","https://openalex.org/W4386204325","https://openalex.org/W4387522931","https://openalex.org/W4388222389","https://openalex.org/W4388238985","https://openalex.org/W4388863754","https://openalex.org/W4388866711","https://openalex.org/W4388870365","https://openalex.org/W4389779470","https://openalex.org/W4390046014","https://openalex.org/W4390232094","https://openalex.org/W4396889542","https://openalex.org/W4399176131","https://openalex.org/W4399356327","https://openalex.org/W4399696957","https://openalex.org/W4400421550","https://openalex.org/W4400737609","https://openalex.org/W4400977390","https://openalex.org/W4401042791","https://openalex.org/W4404712583","https://openalex.org/W4405714714","https://openalex.org/W4407167392","https://openalex.org/W4407793800","https://openalex.org/W4409172298","https://openalex.org/W4409987831","https://openalex.org/W4411715505","https://openalex.org/W4412930169","https://openalex.org/W4413482882","https://openalex.org/W4416720567","https://openalex.org/W4417141634","https://openalex.org/W4417416063","https://openalex.org/W7115170516","https://openalex.org/W7125683646","https://openalex.org/W7128608146","https://openalex.org/W7134094517","https://openalex.org/W7138863671","https://openalex.org/W7202286177","https://openalex.org/W7203690741"],"related_works":["https://openalex.org/W2093324224","https://openalex.org/W4396889542","https://openalex.org/W4383742592","https://openalex.org/W4393969013","https://openalex.org/W2020529817","https://openalex.org/W2620205043","https://openalex.org/W4414777409","https://openalex.org/W4321763341","https://openalex.org/W2331665820","https://openalex.org/W1513817239"],"abstract_inverted_index":{"Abstract":[0],"The":[1],"miscibility":[2,30,91,142,153,214],"of":[3,16,20,40,128,136,179,208],"polymers":[4],"in":[5,12,64,75,114,154],"multicomponent":[6,155],"systems":[7],"plays":[8],"a":[9,17,32,165],"critical":[10,190],"role":[11],"determining":[13],"the":[14,37,124,134,173,206],"performance":[15],"wide":[18],"range":[19],"materials,":[21],"including":[22],"polymer":[23,115,141,156,213],"blends,":[24],"composites,":[25],"and":[26,45,54,67,89,111,133,158,162,195],"solutions.":[27],"However,":[28],"predicting":[29],"remains":[31],"significant":[33],"challenge":[34],"due":[35],"to":[36,83,151,169,212],"complex":[38,106,194],"interplay":[39],"molecular":[41,86],"architecture,":[42],"thermodynamic":[43],"interactions,":[44],"processing":[46],"conditions.":[47],"Traditional":[48],"approaches,":[49],"such":[50],"as":[51,101],"Flory\u2013Huggins":[52],"theory":[53],"solubility":[55],"parameters,":[56],"provide":[57],"valuable":[58],"insight":[59],"but":[60],"are":[61],"often":[62],"limited":[63,122],"predictive":[65,167],"accuracy":[66],"rely":[68],"on":[69],"costly":[70],"experimental":[71],"input.":[72],"Recent":[73],"advances":[74],"high-throughput":[76,160,180],"simulation":[77,181],"workflows":[78],"have":[79,99],"created":[80],"new":[81],"opportunities":[82],"explore":[84],"large":[85],"design":[87],"spaces":[88],"accelerate":[90],"predictions.":[92],"In":[93],"parallel,":[94],"machine":[95],"learning":[96],"(ML)":[97],"approaches":[98,150,211],"emerged":[100],"powerful":[102],"tools":[103],"for":[104,140,172,191,205],"capturing":[105],"relationships":[107],"between":[108],"structure,":[109],"composition,":[110],"phase":[112],"behavior":[113],"mixtures.":[116],"Despite":[117],"these":[118,200],"advances,":[119],"progress":[120],"is":[121],"by":[123],"high":[125],"computational":[126,149],"cost":[127],"generating":[129],"reliable":[130,209],"training":[131],"data":[132,143,186],"lack":[135],"standardized,":[137],"automated":[138],"pipelines":[139],"collection.":[144],"Here,":[145],"we":[146],"review":[147],"recent":[148],"calculate":[152],"mixtures,":[157],"how":[159],"simulations":[161],"ML":[163,197],"offer":[164],"robust":[166],"approach":[168],"quickly":[170],"screen":[171],"most":[174],"promising":[175],"molecules.":[176],"Continued":[177],"development":[178,207],"tools,":[182],"combined":[183],"with":[184],"scalable":[185],"infrastructure,":[187],"will":[188,202],"be":[189,203],"enabling":[192],"more":[193],"transferable":[196],"models.":[198],"Addressing":[199],"challenges":[201],"key":[204],"data-driven":[210],"prediction.":[215]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-11-03T00:00:00"}
