{"id":"https://openalex.org/W4414108468","doi":"https://doi.org/10.1021/acs.jcim.5c01412","title":"Predicting HOMO\u2013LUMO Gaps Using Hartree\u2013Fock Calculated Data and Machine Learning Models","display_name":"Predicting HOMO\u2013LUMO Gaps Using Hartree\u2013Fock Calculated Data and Machine Learning Models","publication_year":2025,"publication_date":"2025-09-10","ids":{"openalex":"https://openalex.org/W4414108468","doi":"https://doi.org/10.1021/acs.jcim.5c01412","pmid":"https://pubmed.ncbi.nlm.nih.gov/40929702"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01412","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01412","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","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":null,"display_name":"Md Mehedi Hasan","orcid":"https://orcid.org/0009-0000-9636-6688"},"institutions":[{"id":"https://openalex.org/I126548940","display_name":"Delaware State University","ror":"https://ror.org/03g35dg18","country_code":"US","type":"education","lineage":["https://openalex.org/I126548940"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Md Mehedi Hasan","raw_affiliation_strings":["Delaware State University","Department of Chemistry","Department of Chemistry, Delaware State University, Dover, Delaware 19901, United States"],"raw_orcid":"https://orcid.org/0009-0000-9636-6688","affiliations":[{"raw_affiliation_string":"Delaware State University","institution_ids":["https://openalex.org/I126548940"]},{"raw_affiliation_string":"Department of Chemistry","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry, Delaware State University, Dover, Delaware 19901, United States","institution_ids":["https://openalex.org/I126548940"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019460543","display_name":"Omid Tarkhaneh","orcid":"https://orcid.org/0000-0002-5827-2848"},"institutions":[{"id":"https://openalex.org/I130438778","display_name":"Memorial University of Newfoundland","ror":"https://ror.org/04haebc03","country_code":"CA","type":"education","lineage":["https://openalex.org/I130438778"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Omid Tarkhaneh","raw_affiliation_strings":["Department of Computer Science","Memorial University of Newfoundland","Department of Computer Science, Memorial University of Newfoundland, St. John's, Newfoundland and Labrador A1B 3X5, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science","institution_ids":[]},{"raw_affiliation_string":"Memorial University of Newfoundland","institution_ids":["https://openalex.org/I130438778"]},{"raw_affiliation_string":"Department of Computer Science, Memorial University of Newfoundland, St. John's, Newfoundland and Labrador A1B 3X5, Canada","institution_ids":["https://openalex.org/I130438778"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090758670","display_name":"Sharene D. Bungay","orcid":"https://orcid.org/0009-0007-9123-0029"},"institutions":[{"id":"https://openalex.org/I130438778","display_name":"Memorial University of Newfoundland","ror":"https://ror.org/04haebc03","country_code":"CA","type":"education","lineage":["https://openalex.org/I130438778"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Sharene D. Bungay","raw_affiliation_strings":["Department of Computer Science","Memorial University of Newfoundland","Department of Computer Science, Memorial University of Newfoundland, St. John's, Newfoundland and Labrador A1B 3X5, Canada"],"raw_orcid":"https://orcid.org/0009-0007-9123-0029","affiliations":[{"raw_affiliation_string":"Department of Computer Science","institution_ids":[]},{"raw_affiliation_string":"Memorial University of Newfoundland","institution_ids":["https://openalex.org/I130438778"]},{"raw_affiliation_string":"Department of Computer Science, Memorial University of Newfoundland, St. John's, Newfoundland and Labrador A1B 3X5, Canada","institution_ids":["https://openalex.org/I130438778"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052274774","display_name":"Raymond A. Poirier","orcid":"https://orcid.org/0000-0002-8533-7846"},"institutions":[{"id":"https://openalex.org/I130438778","display_name":"Memorial University of Newfoundland","ror":"https://ror.org/04haebc03","country_code":"CA","type":"education","lineage":["https://openalex.org/I130438778"]},{"id":"https://openalex.org/I4210126948","display_name":"Memorial","ror":"https://ror.org/03b2q2q16","country_code":"RU","type":"archive","lineage":["https://openalex.org/I4210126948"]}],"countries":["CA","RU"],"is_corresponding":false,"raw_author_name":"Raymond A. Poirier","raw_affiliation_strings":["Department of Chemistry","Memorial University","Department of Chemistry, Memorial University, St. John's, Newfoundland and Labrador A1C 5S7, Canada"],"raw_orcid":"https://orcid.org/0000-0002-8533-7846","affiliations":[{"raw_affiliation_string":"Department of Chemistry","institution_ids":[]},{"raw_affiliation_string":"Memorial University","institution_ids":["https://openalex.org/I4210126948","https://openalex.org/I130438778"]},{"raw_affiliation_string":"Department of Chemistry, Memorial University, St. John's, Newfoundland and Labrador A1C 5S7, Canada","institution_ids":["https://openalex.org/I130438778"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5023497447","display_name":"Shahidul M. Islam","orcid":"https://orcid.org/0000-0001-5769-6844"},"institutions":[{"id":"https://openalex.org/I126548940","display_name":"Delaware State University","ror":"https://ror.org/03g35dg18","country_code":"US","type":"education","lineage":["https://openalex.org/I126548940"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Shahidul M. Islam","raw_affiliation_strings":["Delaware State University","Department of Chemistry","Department of Chemistry, Delaware State University, Dover, Delaware 19901, United States"],"raw_orcid":"https://orcid.org/0000-0001-5769-6844","affiliations":[{"raw_affiliation_string":"Delaware State University","institution_ids":["https://openalex.org/I126548940"]},{"raw_affiliation_string":"Department of Chemistry","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry, Delaware State University, Dover, Delaware 19901, United States","institution_ids":["https://openalex.org/I126548940"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5023497447"],"corresponding_institution_ids":["https://openalex.org/I126548940"],"apc_list":null,"apc_paid":null,"fwci":5.7816,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.96398173,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"65","issue":"18","first_page":"9497","last_page":"9515"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10591","display_name":"Theoretical and Computational Physics","score":0.9725000262260437,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10591","display_name":"Theoretical and Computational Physics","score":0.9725000262260437,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10064","display_name":"Complex Network Analysis Techniques","score":0.9649999737739563,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10224","display_name":"Quantum Chromodynamics and Particle Interactions","score":0.9614999890327454,"subfield":{"id":"https://openalex.org/subfields/3106","display_name":"Nuclear and High Energy Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.6172999739646912},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5285000205039978},{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.4936999976634979},{"id":"https://openalex.org/keywords/ensemble-learning","display_name":"Ensemble learning","score":0.47929999232292175},{"id":"https://openalex.org/keywords/ensemble-forecasting","display_name":"Ensemble forecasting","score":0.46149998903274536},{"id":"https://openalex.org/keywords/perceptron","display_name":"Perceptron","score":0.45260000228881836},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.4399000108242035},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.41179999709129333},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.4077000021934509},{"id":"https://openalex.org/keywords/experimental-data","display_name":"Experimental data","score":0.4032000005245209}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6381999850273132},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.6172999739646912},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5983999967575073},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5733000040054321},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5285000205039978},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.4936999976634979},{"id":"https://openalex.org/C45942800","wikidata":"https://www.wikidata.org/wiki/Q245652","display_name":"Ensemble learning","level":2,"score":0.47929999232292175},{"id":"https://openalex.org/C119898033","wikidata":"https://www.wikidata.org/wiki/Q3433888","display_name":"Ensemble forecasting","level":2,"score":0.46149998903274536},{"id":"https://openalex.org/C60908668","wikidata":"https://www.wikidata.org/wiki/Q690207","display_name":"Perceptron","level":3,"score":0.45260000228881836},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.4399000108242035},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.41179999709129333},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.41110000014305115},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.4077000021934509},{"id":"https://openalex.org/C55037315","wikidata":"https://www.wikidata.org/wiki/Q5421151","display_name":"Experimental data","level":2,"score":0.4032000005245209},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.38499999046325684},{"id":"https://openalex.org/C115051666","wikidata":"https://www.wikidata.org/wiki/Q6522493","display_name":"Ranging","level":2,"score":0.37229999899864197},{"id":"https://openalex.org/C179717631","wikidata":"https://www.wikidata.org/wiki/Q2991667","display_name":"Multilayer perceptron","level":3,"score":0.36980000138282776},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.3368000090122223},{"id":"https://openalex.org/C2780009758","wikidata":"https://www.wikidata.org/wiki/Q6804172","display_name":"Measure (data warehouse)","level":2,"score":0.32199999690055847},{"id":"https://openalex.org/C33676613","wikidata":"https://www.wikidata.org/wiki/Q13415176","display_name":"Dimension (graph theory)","level":2,"score":0.3012000024318695},{"id":"https://openalex.org/C75684735","wikidata":"https://www.wikidata.org/wiki/Q858810","display_name":"Big data","level":2,"score":0.29260000586509705},{"id":"https://openalex.org/C150217764","wikidata":"https://www.wikidata.org/wiki/Q6803607","display_name":"Mean absolute percentage error","level":3,"score":0.29260000586509705},{"id":"https://openalex.org/C60478076","wikidata":"https://www.wikidata.org/wiki/Q3036835","display_name":"Reference data","level":2,"score":0.2921999990940094},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.29089999198913574},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.28630000352859497},{"id":"https://openalex.org/C198352243","wikidata":"https://www.wikidata.org/wiki/Q37105","display_name":"Line (geometry)","level":2,"score":0.275299996137619},{"id":"https://openalex.org/C167085575","wikidata":"https://www.wikidata.org/wiki/Q6803654","display_name":"Mean squared prediction error","level":2,"score":0.2732999920845032},{"id":"https://openalex.org/C188154048","wikidata":"https://www.wikidata.org/wiki/Q6803609","display_name":"Mean absolute error","level":3,"score":0.26989999413490295},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2637999951839447},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.26339998841285706},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.262800008058548},{"id":"https://openalex.org/C45804977","wikidata":"https://www.wikidata.org/wiki/Q7239673","display_name":"Predictive modelling","level":2,"score":0.2572999894618988}],"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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c01412","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01412","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40929702","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40929702","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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1786456434","display_name":null,"funder_award_id":"U54MD015959","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G4938130834","display_name":null,"funder_award_id":"2431276","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"},{"id":"https://openalex.org/G6306279517","display_name":null,"funder_award_id":"P20GM145765","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G8295815155","display_name":null,"funder_award_id":"P20GM103446","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W1540148509","https://openalex.org/W1965173894","https://openalex.org/W1981737096","https://openalex.org/W1982820526","https://openalex.org/W2024537336","https://openalex.org/W2028054907","https://openalex.org/W2030976617","https://openalex.org/W2051290316","https://openalex.org/W2064954921","https://openalex.org/W2082446746","https://openalex.org/W2094213387","https://openalex.org/W2153693853","https://openalex.org/W2154558448","https://openalex.org/W2230728100","https://openalex.org/W2252583923","https://openalex.org/W2291230898","https://openalex.org/W2408642289","https://openalex.org/W2499071604","https://openalex.org/W2565751006","https://openalex.org/W2613900957","https://openalex.org/W2883197357","https://openalex.org/W2902244472","https://openalex.org/W2909063104","https://openalex.org/W2917087744","https://openalex.org/W2990045899","https://openalex.org/W3083973785","https://openalex.org/W3096329763","https://openalex.org/W3175270449","https://openalex.org/W3187966659","https://openalex.org/W3203974877","https://openalex.org/W4213001644","https://openalex.org/W4287027946","https://openalex.org/W4318561802","https://openalex.org/W4319074246","https://openalex.org/W4324367520","https://openalex.org/W4386221938","https://openalex.org/W4402626987","https://openalex.org/W4408230082"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W2039087485"],"abstract_inverted_index":{"The":[0,145],"calculation":[1],"of":[2,44,66,96,210,234],"the":[3,53,64,162,195,223,231,252],"highest":[4],"occupied":[5],"molecular":[6,9,245],"orbital-lowest":[7],"unoccupied":[8],"orbital":[10],"(HOMO-LUMO)":[11],"gap":[12,46,98,233,261],"for":[13,55,85,100,117,229,248,263],"chemical":[14,74],"molecules":[15,102,151,268],"is":[16,27],"computationally":[17],"intensive":[18],"using":[19,132],"quantum":[20],"mechanics":[21],"(QM)":[22],"methods,":[23],"while":[24],"experimental":[25,86,259],"determination":[26],"often":[28],"costly":[29],"and":[30,38,76,108,171,200,266,277],"time-consuming.":[31],"Machine":[32],"Learning":[33],"(ML)":[34],"offers":[35],"a":[36,93,190,204],"cost-effective":[37],"rapid":[39],"alternative,":[40],"enabling":[41],"efficient":[42],"predictions":[43],"HOMO-LUMO":[45,97,114,232,260],"values":[47,99,180,262],"across":[48,218],"large":[49,267],"data":[50,94,146,220],"sets":[51],"without":[52],"need":[54],"extensive":[56],"QM":[57],"computations":[58],"or":[59],"experiments.":[60],"ML":[61,110,143],"models":[62,111,253],"facilitate":[63],"screening":[65],"diverse":[67],"molecules,":[68],"providing":[69],"valuable":[70],"insights":[71],"into":[72,79],"complex":[73],"spaces":[75],"integrating":[77],"seamlessly":[78],"high-throughput":[80],"workflows":[81],"to":[82,112,139,159,257,270],"prioritize":[83],"candidates":[84],"validation.":[87],"In":[88],"this":[89],"study,":[90],"we":[91],"leveraged":[92],"set":[95,147],"small":[101,150,265],"obtained":[103],"through":[104],"Hartree-Fock":[105],"(HF)":[106],"calculations":[107],"developed":[109],"predict":[113],"energy":[115],"gaps":[116],"organic":[118],"molecules.":[119,237],"Molecular":[120,125],"descriptors":[121,246],"generated":[122],"from":[123,157],"Simplified":[124],"Input":[126],"Line":[127],"Entry":[128],"System":[129],"(SMILES)":[130],"representations":[131],"RDKit":[133],"were":[134,254],"used":[135],"as":[136],"input":[137],"features":[138],"train":[140],"various":[141,219],"regression-based":[142],"models.":[144],"included":[148],"46,717":[149],"with":[152,207,222],"carbon":[153,271],"chain":[154],"number":[155,272],"ranging":[156],"1":[158],"8.":[160],"Among":[161],"tested":[163],"models,":[164],"LightGBM":[165,196,224],"regressor,":[166,170,197],"Bidirectional":[167,198],"LSTM,":[168,199],"CatBoost":[169],"Multilayer":[172],"Perceptron":[173],"(MLP)":[174],"achieved":[175,187],"mean":[176],"absolute":[177],"error":[178],"(MAE)":[179],"below":[181],"0.25":[182],"eV.":[183,212],"Further":[184],"improvement":[185],"was":[186,240],"by":[188],"creating":[189],"weighted":[191],"ensemble":[192,214],"model":[193,215],"combining":[194],"MLP,":[201],"resulting":[202],"in":[203],"prediction":[205],"accuracy":[206],"an":[208],"MAE":[209],"0.1660":[211],"This":[213],"outperformed":[216],"others":[217],"sets,":[221],"regressor":[225],"showing":[226],"better":[227],"performance":[228],"predicting":[230],"saturated":[235],"linear":[236],"SHAP":[238],"analysis":[239],"conducted":[241],"which":[242],"identified":[243],"20":[244],"critical":[247],"accurate":[249],"predictions.":[250],"Additionally,":[251],"empirically":[255],"adapted":[256],"estimate":[258],"both":[264],"(up":[269],"50),":[273],"demonstrating":[274],"their":[275],"versatility":[276],"practical":[278],"applicability.":[279]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":2}],"updated_date":"2026-05-30T09:04:40.226872","created_date":"2025-10-10T00:00:00"}