{"id":"https://openalex.org/W3048844906","doi":"https://doi.org/10.1088/2632-2153/abae75","title":"Improving the generative performance of chemical autoencoders through transfer learning","display_name":"Improving the generative performance of chemical autoencoders through transfer learning","publication_year":2020,"publication_date":"2020-08-12","ids":{"openalex":"https://openalex.org/W3048844906","doi":"https://doi.org/10.1088/2632-2153/abae75","mag":"3048844906"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/abae75","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/abae75","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/abae75/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://iopscience.iop.org/article/10.1088/2632-2153/abae75/pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5001126462","display_name":"Nicolae C. Iovanac","orcid":null},"institutions":[{"id":"https://openalex.org/I219193219","display_name":"Purdue University West Lafayette","ror":"https://ror.org/02dqehb95","country_code":"US","type":"education","lineage":["https://openalex.org/I219193219"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nicolae C Iovanac","raw_affiliation_strings":["Charles D Davidson School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, IN 47906, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Charles D Davidson School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, IN 47906, United States of America","institution_ids":["https://openalex.org/I219193219"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013076223","display_name":"Brett M. Savoie","orcid":"https://orcid.org/0000-0002-7039-4039"},"institutions":[{"id":"https://openalex.org/I219193219","display_name":"Purdue University West Lafayette","ror":"https://ror.org/02dqehb95","country_code":"US","type":"education","lineage":["https://openalex.org/I219193219"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Brett M Savoie","raw_affiliation_strings":["Charles D Davidson School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, IN 47906, United States of America"],"raw_orcid":"https://orcid.org/0000-0002-7039-4039","affiliations":[{"raw_affiliation_string":"Charles D Davidson School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, IN 47906, United States of America","institution_ids":["https://openalex.org/I219193219"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5013076223"],"corresponding_institution_ids":["https://openalex.org/I219193219"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":0.733,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.65973484,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"1","issue":"4","first_page":"045010","last_page":"045010"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":1.0,"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":1.0,"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":0.9993000030517578,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.975600004196167,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.7426069974899292},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7106059193611145},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.6356163024902344},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6309325695037842},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.5977528095245361},{"id":"https://openalex.org/keywords/transfer-of-learning","display_name":"Transfer of learning","score":0.5845414400100708},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.5830714106559753},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.5636240243911743},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5544240474700928},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.508492112159729},{"id":"https://openalex.org/keywords/class","display_name":"Class (philosophy)","score":0.4799959361553192}],"concepts":[{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.7426069974899292},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7106059193611145},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6356163024902344},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6309325695037842},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.5977528095245361},{"id":"https://openalex.org/C150899416","wikidata":"https://www.wikidata.org/wiki/Q1820378","display_name":"Transfer of learning","level":2,"score":0.5845414400100708},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.5830714106559753},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.5636240243911743},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5544240474700928},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.508492112159729},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.4799959361553192},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C187736073","wikidata":"https://www.wikidata.org/wiki/Q2920921","display_name":"Management","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1088/2632-2153/abae75","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/abae75","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/abae75/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/abae75","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/abae75","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/abae75/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.4000000059604645,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G132531925","display_name":null,"funder_award_id":"FA9550-18-S-0003","funder_id":"https://openalex.org/F4320338279","funder_display_name":"Air Force Office of Scientific Research"},{"id":"https://openalex.org/G5349049970","display_name":null,"funder_award_id":"DGE-1333468","funder_id":"https://openalex.org/F4320337368","funder_display_name":"Division of Graduate Education"}],"funders":[{"id":"https://openalex.org/F4320337368","display_name":"Division of Graduate Education","ror":"https://ror.org/00whkrf32"},{"id":"https://openalex.org/F4320338279","display_name":"Air Force Office of Scientific Research","ror":"https://ror.org/011e9bt93"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3048844906.pdf"},"referenced_works_count":58,"referenced_works":["https://openalex.org/W1738019091","https://openalex.org/W1757990252","https://openalex.org/W2080635178","https://openalex.org/W2165698076","https://openalex.org/W2395579298","https://openalex.org/W2529996553","https://openalex.org/W2567534979","https://openalex.org/W2578240541","https://openalex.org/W2594183968","https://openalex.org/W2618625858","https://openalex.org/W2736137960","https://openalex.org/W2742835787","https://openalex.org/W2752843037","https://openalex.org/W2757258616","https://openalex.org/W2765224015","https://openalex.org/W2768909439","https://openalex.org/W2786103815","https://openalex.org/W2786308452","https://openalex.org/W2786722833","https://openalex.org/W2792130717","https://openalex.org/W2806351858","https://openalex.org/W2807691742","https://openalex.org/W2883583109","https://openalex.org/W2884430236","https://openalex.org/W2891868449","https://openalex.org/W2901476322","https://openalex.org/W2911997094","https://openalex.org/W2923101335","https://openalex.org/W2924217050","https://openalex.org/W2925830236","https://openalex.org/W2943486344","https://openalex.org/W2951642668","https://openalex.org/W2953641781","https://openalex.org/W2954088480","https://openalex.org/W2955390348","https://openalex.org/W2963445908","https://openalex.org/W2963684088","https://openalex.org/W2968923792","https://openalex.org/W2970081200","https://openalex.org/W2979285519","https://openalex.org/W2985931096","https://openalex.org/W3014466246","https://openalex.org/W3098269892","https://openalex.org/W3199356076","https://openalex.org/W4252520800","https://openalex.org/W4297162533","https://openalex.org/W4297951436","https://openalex.org/W4321594803","https://openalex.org/W6637865168","https://openalex.org/W6685352114","https://openalex.org/W6738599175","https://openalex.org/W6744128701","https://openalex.org/W6744222783","https://openalex.org/W6746151544","https://openalex.org/W6747927160","https://openalex.org/W6748114039","https://openalex.org/W6748556633","https://openalex.org/W6764314416"],"related_works":["https://openalex.org/W4365211920","https://openalex.org/W3014948380","https://openalex.org/W4380551139","https://openalex.org/W2280377497","https://openalex.org/W4387506531","https://openalex.org/W3174044702","https://openalex.org/W4238433571","https://openalex.org/W2967848559","https://openalex.org/W4283803360","https://openalex.org/W4317695495"],"abstract_inverted_index":{"Abstract":[0],"Generative":[1],"models":[2,9,60,113,122,162,199,207,232],"are":[3,11,61,192],"a":[4,18,92,116,131],"sub-class":[5],"of":[6,13,21,45,87,102,140,151,223,231,287],"machine":[7],"learning":[8,90,266],"that":[10,148],"capable":[12],"generating":[14],"new":[15,29],"samples":[16,30],"with":[17,66,212,238],"target":[19],"set":[20,44],"properties.":[22,46],"In":[23,144,218],"chemical":[24,164,225],"and":[25,79,99,129,138,184,206,277,280],"materials":[26],"applications,":[27],"these":[28,261,288],"might":[31],"be":[32,72,283],"drug":[33],"targets,":[34],"novel":[35],"semiconductors,":[36],"or":[37,159],"catalysts":[38],"constrained":[39],"to":[40,50,68,95,169,201,209,233,248,260,270,273],"exhibit":[41],"an":[42],"application-specific":[43],"Given":[47],"their":[48],"potential":[49,86],"yield":[51],"high-value":[52],"targets":[53,191],"from":[54],"otherwise":[55],"intractable":[56],"design":[57],"spaces,":[58],"generative":[59,112,190,250],"currently":[62],"under":[63],"intense":[64],"study":[65],"respect":[67],"how":[69],"predictions":[70],"can":[71,281],"improved":[73],"through":[74],"changes":[75],"in":[76,181,195,252],"model":[77,275],"architecture":[78],"data":[80,227,278],"representation.":[81],"Here":[82],"we":[83,146],"explore":[84],"the":[85,97,136,141,149,161,189,221,229,264],"multi-task":[88,142],"transfer":[89,265],"as":[91,167],"complementary":[93,269],"approach":[94,243],"improving":[96],"validity":[98,137,150],"property":[100,118,165,226,240],"specificity":[101,139],"molecules":[103],"generated":[104,152,210],"by":[105,157],"such":[106],"models.":[107,143,262],"We":[108,177],"have":[109,163],"compared":[110],"baseline":[111],"trained":[114,123,200,208],"on":[115,124,135,285],"single":[117],"prediction":[119,127,256],"task":[120],"against":[121],"additional":[125,224],"ancillary":[126],"tasks":[128],"observe":[130,147],"generic":[132],"positive":[133],"impact":[134],"particular,":[145],"structures":[153,205,211,237],"is":[154,268],"strongly":[155],"affected":[156],"whether":[158],"not":[160],"data,":[166,173],"opposed":[168],"only":[170,245],"syntactic":[171],"structural":[172],"supplied":[174],"during":[175],"learning.":[176],"demonstrate":[178],"this":[179],"effect":[180],"both":[182,219],"interpolative":[183],"extrapolative":[185],"scenarios":[186],"(i.e.,":[187],"where":[188],"poorly":[193],"represented":[194],"training":[196],"data)":[197],"for":[198],"generate":[202,234],"high":[203],"energy":[204],"targeted":[213],"bandgaps":[214],"within":[215],"certain":[216],"ranges.":[217],"instances,":[220],"inclusion":[222],"improves":[228],"ability":[230],"valid,":[235],"unique":[236],"increased":[239],"specificity.":[241],"This":[242],"requires":[244],"minor":[246],"alterations":[247],"existing":[249],"models,":[251],"many":[253],"cases":[254],"leveraging":[255],"frameworks":[257],"already":[258],"native":[259],"Additionally,":[263],"strategy":[267],"ongoing":[271],"efforts":[272],"improve":[274],"architectures":[276],"representation":[279],"foreseeably":[282],"stacked":[284],"top":[286],"developments.":[289]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":5}],"updated_date":"2026-05-21T09:19:25.381259","created_date":"2025-10-10T00:00:00"}