{"id":"https://openalex.org/W4323833122","doi":"https://doi.org/10.1007/s00521-023-08403-5","title":"Few-shot learning via graph embeddings with convolutional networks for low-data molecular property prediction","display_name":"Few-shot learning via graph embeddings with convolutional networks for low-data molecular property prediction","publication_year":2023,"publication_date":"2023-03-10","ids":{"openalex":"https://openalex.org/W4323833122","doi":"https://doi.org/10.1007/s00521-023-08403-5"},"language":"en","primary_location":{"id":"doi:10.1007/s00521-023-08403-5","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s00521-023-08403-5","pdf_url":"https://link.springer.com/content/pdf/10.1007/s00521-023-08403-5.pdf","source":{"id":"https://openalex.org/S147897268","display_name":"Neural Computing and Applications","issn_l":"0941-0643","issn":["0941-0643","1433-3058"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","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":"Neural Computing and Applications","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s00521-023-08403-5.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5047602372","display_name":"Luis H.M. Torres","orcid":"https://orcid.org/0000-0002-9243-680X"},"institutions":[{"id":"https://openalex.org/I76903346","display_name":"University of Coimbra","ror":"https://ror.org/04z8k9a98","country_code":"PT","type":"education","lineage":["https://openalex.org/I76903346"]}],"countries":["PT"],"is_corresponding":true,"raw_author_name":"Luis Torres","raw_affiliation_strings":["Centre for Informatics and Systems of the University of Coimbra, Univ Coimbra, Coimbra, Portugal"],"affiliations":[{"raw_affiliation_string":"Centre for Informatics and Systems of the University of Coimbra, Univ Coimbra, Coimbra, Portugal","institution_ids":["https://openalex.org/I76903346"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043572862","display_name":"Joel P. Arrais","orcid":"https://orcid.org/0000-0003-4937-2334"},"institutions":[{"id":"https://openalex.org/I76903346","display_name":"University of Coimbra","ror":"https://ror.org/04z8k9a98","country_code":"PT","type":"education","lineage":["https://openalex.org/I76903346"]}],"countries":["PT"],"is_corresponding":false,"raw_author_name":"Joel P. Arrais","raw_affiliation_strings":["Centre for Informatics and Systems of the University of Coimbra, Univ Coimbra, Coimbra, Portugal"],"affiliations":[{"raw_affiliation_string":"Centre for Informatics and Systems of the University of Coimbra, Univ Coimbra, Coimbra, Portugal","institution_ids":["https://openalex.org/I76903346"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5046882659","display_name":"Bernardete Ribeiro","orcid":"https://orcid.org/0000-0002-9770-7672"},"institutions":[{"id":"https://openalex.org/I76903346","display_name":"University of Coimbra","ror":"https://ror.org/04z8k9a98","country_code":"PT","type":"education","lineage":["https://openalex.org/I76903346"]}],"countries":["PT"],"is_corresponding":false,"raw_author_name":"Bernardete Ribeiro","raw_affiliation_strings":["Centre for Informatics and Systems of the University of Coimbra, Univ Coimbra, Coimbra, Portugal"],"affiliations":[{"raw_affiliation_string":"Centre for Informatics and Systems of the University of Coimbra, Univ Coimbra, Coimbra, Portugal","institution_ids":["https://openalex.org/I76903346"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5047602372"],"corresponding_institution_ids":["https://openalex.org/I76903346"],"apc_list":{"value":2390,"currency":"EUR","value_usd":2990},"apc_paid":{"value":2390,"currency":"EUR","value_usd":2990},"fwci":1.9809,"has_fulltext":true,"cited_by_count":10,"citation_normalized_percentile":{"value":0.88035185,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"35","issue":"18","first_page":"13167","last_page":"13185"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9986000061035156,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9919999837875366,"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/computer-science","display_name":"Computer science","score":0.7505815029144287},{"id":"https://openalex.org/keywords/convolutional-neural-network","display_name":"Convolutional neural network","score":0.7139711380004883},{"id":"https://openalex.org/keywords/leverage","display_name":"Leverage (statistics)","score":0.6788496375083923},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.661933958530426},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.6129967570304871},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.5159943103790283},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5127061605453491},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.487308144569397},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.4678265452384949},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.4258941411972046},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.18815290927886963}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7505815029144287},{"id":"https://openalex.org/C81363708","wikidata":"https://www.wikidata.org/wiki/Q17084460","display_name":"Convolutional neural network","level":2,"score":0.7139711380004883},{"id":"https://openalex.org/C153083717","wikidata":"https://www.wikidata.org/wiki/Q6535263","display_name":"Leverage (statistics)","level":2,"score":0.6788496375083923},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.661933958530426},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6129967570304871},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.5159943103790283},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5127061605453491},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.487308144569397},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.4678265452384949},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.4258941411972046},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.18815290927886963},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","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}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1007/s00521-023-08403-5","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s00521-023-08403-5","pdf_url":"https://link.springer.com/content/pdf/10.1007/s00521-023-08403-5.pdf","source":{"id":"https://openalex.org/S147897268","display_name":"Neural Computing and Applications","issn_l":"0941-0643","issn":["0941-0643","1433-3058"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","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":"Neural Computing and Applications","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1007/s00521-023-08403-5","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s00521-023-08403-5","pdf_url":"https://link.springer.com/content/pdf/10.1007/s00521-023-08403-5.pdf","source":{"id":"https://openalex.org/S147897268","display_name":"Neural Computing and Applications","issn_l":"0941-0643","issn":["0941-0643","1433-3058"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","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":"Neural Computing and Applications","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1299994043","display_name":null,"funder_award_id":"PIDDAC","funder_id":"https://openalex.org/F4320334779","funder_display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia"},{"id":"https://openalex.org/G1779328845","display_name":null,"funder_award_id":"UIDB/00326/2020","funder_id":"https://openalex.org/F4320334779","funder_display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia"},{"id":"https://openalex.org/G2987173697","display_name":null,"funder_award_id":"UIDP/","funder_id":"https://openalex.org/F4320334779","funder_display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia"},{"id":"https://openalex.org/G3272457656","display_name":null,"funder_award_id":"UIDB/","funder_id":"https://openalex.org/F4320334779","funder_display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia"},{"id":"https://openalex.org/G3599811822","display_name":null,"funder_award_id":"PIDDAC","funder_id":"https://openalex.org/F4320323642","funder_display_name":"Minist\u00e9rio da Ci\u00eancia, Tecnologia e Ensino Superior"},{"id":"https://openalex.org/G4811366021","display_name":null,"funder_award_id":"00326","funder_id":"https://openalex.org/F4320334779","funder_display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia"},{"id":"https://openalex.org/G6445582583","display_name":null,"funder_award_id":"(PIDDAC)","funder_id":"https://openalex.org/F4320334779","funder_display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia"},{"id":"https://openalex.org/G943999617","display_name":null,"funder_award_id":"Technology","funder_id":"https://openalex.org/F4320334779","funder_display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia"}],"funders":[{"id":"https://openalex.org/F4320323392","display_name":"Universidade de Coimbra","ror":"https://ror.org/04z8k9a98"},{"id":"https://openalex.org/F4320323642","display_name":"Minist\u00e9rio da Ci\u00eancia, Tecnologia e Ensino Superior","ror":"https://ror.org/045b9pr88"},{"id":"https://openalex.org/F4320334779","display_name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","ror":"https://ror.org/00snfqn58"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4323833122.pdf"},"referenced_works_count":51,"referenced_works":["https://openalex.org/W1500036797","https://openalex.org/W1663154925","https://openalex.org/W1836465849","https://openalex.org/W1975147762","https://openalex.org/W2046589863","https://openalex.org/W2115733720","https://openalex.org/W2145578524","https://openalex.org/W2156121510","https://openalex.org/W2189911347","https://openalex.org/W2213443318","https://openalex.org/W2269909407","https://openalex.org/W2290847742","https://openalex.org/W2565684601","https://openalex.org/W2567231876","https://openalex.org/W2594183968","https://openalex.org/W2601322194","https://openalex.org/W2604763608","https://openalex.org/W2606780347","https://openalex.org/W2735246657","https://openalex.org/W2804057010","https://openalex.org/W2902494076","https://openalex.org/W2907492528","https://openalex.org/W2919115771","https://openalex.org/W2957050889","https://openalex.org/W2962711740","https://openalex.org/W2962756421","https://openalex.org/W2962782102","https://openalex.org/W2963613699","https://openalex.org/W2963943197","https://openalex.org/W2964015378","https://openalex.org/W2964321699","https://openalex.org/W2966357564","https://openalex.org/W2973264305","https://openalex.org/W2982691277","https://openalex.org/W2985331920","https://openalex.org/W3005552578","https://openalex.org/W3015208165","https://openalex.org/W3034942609","https://openalex.org/W3039011740","https://openalex.org/W3042826782","https://openalex.org/W3094492244","https://openalex.org/W3094624443","https://openalex.org/W3095883070","https://openalex.org/W3117879109","https://openalex.org/W3124481204","https://openalex.org/W3130274530","https://openalex.org/W3211477647","https://openalex.org/W4200351086","https://openalex.org/W4210257598","https://openalex.org/W4285723986","https://openalex.org/W4294558607"],"related_works":["https://openalex.org/W4293226380","https://openalex.org/W4375867731","https://openalex.org/W2611989081","https://openalex.org/W4313906399","https://openalex.org/W4226493464","https://openalex.org/W4312417841","https://openalex.org/W3193565141","https://openalex.org/W3133861977","https://openalex.org/W3167935049","https://openalex.org/W3029198973"],"abstract_inverted_index":{"Abstract":[0],"Graph":[1],"neural":[2,102,106],"networks":[3,40,103,107],"and":[4,104,116,128,175],"convolutional":[5,105],"architectures":[6,82],"have":[7],"proven":[8],"to":[9,108,123,145],"be":[10],"pivotal":[11],"in":[12,19,70,88],"improving":[13],"the":[14,50,65,89,110],"prediction":[15,51,73],"of":[16,44,52,67,79,91,113,163],"molecular":[17,54,71,92,130,194],"properties":[18,131],"drug":[20],"discovery.":[21],"However,":[22],"this":[23,61],"is":[24,31],"fundamentally":[25],"a":[26,77,96,119,147],"low":[27,68],"data":[28,69],"problem":[29],"that":[30,83],"incompatible":[32],"with":[33],"regular":[34],"deep":[35,39,80],"learning":[36,81,98],"approaches.":[37],"Contemporary":[38],"require":[41],"large":[42],"amounts":[43],"training":[45],"data,":[46],"which":[47,187],"severely":[48],"limits":[49],"new":[53],"entities":[55],"from":[56,125],"limited":[57],"available":[58],"data.":[59,134],"In":[60],"paper,":[62],"we":[63,136],"address":[64],"challenge":[66],"property":[72,195],"by:":[74],"(1)":[75],"defining":[76],"set":[78],"accept":[84],"compound":[85],"chemical":[86],"structures":[87],"form":[90],"graphs,":[93],"(2)":[94],"creating":[95],"few-shot":[97,133],"strategy":[99],"across":[100],"graph":[101,114],"leverage":[109],"rich":[111],"information":[112],"embeddings,":[115],"(3)":[117],"proposing":[118],"two-module":[120],"meta-learning":[121],"framework":[122],"learn":[124],"task-transferable":[126],"knowledge":[127],"predict":[129],"on":[132,140,173,185],"Furthermore,":[135],"conduct":[137],"multiple":[138],"experiments":[139,158],"two":[141],"benchmark":[142],"multiproperty":[143],"datasets":[144,192],"demonstrate":[146],"superior":[148],"performance":[149],"over":[150],"conventional":[151],"graph-based":[152],"baselines.":[153],"ROC-AUC":[154],"results":[155],"for":[156,193],"10-shot":[157],"show":[159],"an":[160],"average":[161],"improvement":[162],"$$+11.37\\%$$":[164],"<mml:math":[165,177],"xmlns:mml=\"http://www.w3.org/1998/Math/MathML\">":[166,178],"<mml:mrow>":[167,179],"<mml:mo>+</mml:mo>":[168,180],"<mml:mn>11.37</mml:mn>":[169],"<mml:mo>%</mml:mo>":[170,182],"</mml:mrow>":[171,183],"</mml:math>":[172,184],"Tox21":[174],"$$+0.53\\%$$":[176],"<mml:mn>0.53</mml:mn>":[181],"SIDER,":[186],"are":[188],"representative":[189],"small-sized":[190],"biological":[191],"prediction.":[196]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}