{"id":"https://openalex.org/W4391828182","doi":"https://doi.org/10.1145/3635059.3635083","title":"An Extensive Overview of Feature Representation Techniques for Molecule Classification","display_name":"An Extensive Overview of Feature Representation Techniques for Molecule Classification","publication_year":2023,"publication_date":"2023-11-24","ids":{"openalex":"https://openalex.org/W4391828182","doi":"https://doi.org/10.1145/3635059.3635083"},"language":"en","primary_location":{"id":"doi:10.1145/3635059.3635083","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3635059.3635083","pdf_url":"https://dl.acm.org/doi/pdf/10.1145/3635059.3635083","source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 27th Pan-Hellenic Conference on Progress in Computing and Informatics","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://dl.acm.org/doi/pdf/10.1145/3635059.3635083","any_repository_has_fulltext":null},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5021297224","display_name":"Nikolaos Pavlidis","orcid":"https://orcid.org/0000-0001-9370-5023"},"institutions":[{"id":"https://openalex.org/I147962203","display_name":"Democritus University of Thrace","ror":"https://ror.org/03bfqnx40","country_code":"GR","type":"education","lineage":["https://openalex.org/I147962203"]}],"countries":["GR"],"is_corresponding":true,"raw_author_name":"Nikolaos Pavlidis","raw_affiliation_strings":["Democritus University of Thrace, Greece"],"raw_orcid":"https://orcid.org/0000-0001-9370-5023","affiliations":[{"raw_affiliation_string":"Democritus University of Thrace, Greece","institution_ids":["https://openalex.org/I147962203"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5093930988","display_name":"Christos Chrysanthos Nikolaidis","orcid":"https://orcid.org/0009-0006-6625-0696"},"institutions":[{"id":"https://openalex.org/I147962203","display_name":"Democritus University of Thrace","ror":"https://ror.org/03bfqnx40","country_code":"GR","type":"education","lineage":["https://openalex.org/I147962203"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Christos Chrysanthos Nikolaidis","raw_affiliation_strings":["Democritus University of Thrace, Greece"],"raw_orcid":"https://orcid.org/0009-0006-6625-0696","affiliations":[{"raw_affiliation_string":"Democritus University of Thrace, Greece","institution_ids":["https://openalex.org/I147962203"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102721641","display_name":"Vasileios Perifanis","orcid":null},"institutions":[{"id":"https://openalex.org/I147962203","display_name":"Democritus University of Thrace","ror":"https://ror.org/03bfqnx40","country_code":"GR","type":"education","lineage":["https://openalex.org/I147962203"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Vasileios Perifanis","raw_affiliation_strings":["Democritus University of Thrace, Greece"],"raw_orcid":"https://orcid.org/0000-0003-3915-9628","affiliations":[{"raw_affiliation_string":"Democritus University of Thrace, Greece","institution_ids":["https://openalex.org/I147962203"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101423514","display_name":"A. Papadopoulou","orcid":"https://orcid.org/0009-0005-7758-4758"},"institutions":[{"id":"https://openalex.org/I147962203","display_name":"Democritus University of Thrace","ror":"https://ror.org/03bfqnx40","country_code":"GR","type":"education","lineage":["https://openalex.org/I147962203"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Anastasia Papadopoulou","raw_affiliation_strings":["Democritus University of Thrace, Greece"],"raw_orcid":"https://orcid.org/0009-0005-7758-4758","affiliations":[{"raw_affiliation_string":"Democritus University of Thrace, Greece","institution_ids":["https://openalex.org/I147962203"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047660023","display_name":"Pavlos S. Efraimidis","orcid":"https://orcid.org/0000-0003-3749-0165"},"institutions":[{"id":"https://openalex.org/I147962203","display_name":"Democritus University of Thrace","ror":"https://ror.org/03bfqnx40","country_code":"GR","type":"education","lineage":["https://openalex.org/I147962203"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Pavlos Efraimidis","raw_affiliation_strings":["Democritus University of Thrace, Greece"],"raw_orcid":"https://orcid.org/0000-0003-3749-0165","affiliations":[{"raw_affiliation_string":"Democritus University of Thrace, Greece","institution_ids":["https://openalex.org/I147962203"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5058891144","display_name":"Avi Arampatzis","orcid":"https://orcid.org/0000-0003-2415-4592"},"institutions":[{"id":"https://openalex.org/I147962203","display_name":"Democritus University of Thrace","ror":"https://ror.org/03bfqnx40","country_code":"GR","type":"education","lineage":["https://openalex.org/I147962203"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Avi Arampatzis","raw_affiliation_strings":["Democritus University of Thrace, Greece"],"raw_orcid":"https://orcid.org/0000-0003-2415-4592","affiliations":[{"raw_affiliation_string":"Democritus University of Thrace, Greece","institution_ids":["https://openalex.org/I147962203"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5021297224"],"corresponding_institution_ids":["https://openalex.org/I147962203"],"apc_list":null,"apc_paid":null,"fwci":0.9699,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.80396973,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":null,"issue":null,"first_page":"156","last_page":"162"},"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":0.9980000257492065,"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":0.9797000288963318,"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":0.6175315380096436},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5703290104866028},{"id":"https://openalex.org/keywords/feature","display_name":"Feature (linguistics)","score":0.5683257579803467},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.5162410736083984},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4924682080745697}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6175315380096436},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5703290104866028},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.5683257579803467},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.5162410736083984},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4924682080745697},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"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/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","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}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3635059.3635083","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3635059.3635083","pdf_url":"https://dl.acm.org/doi/pdf/10.1145/3635059.3635083","source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 27th Pan-Hellenic Conference on Progress in Computing and Informatics","raw_type":"proceedings-article"}],"best_oa_location":{"id":"doi:10.1145/3635059.3635083","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3635059.3635083","pdf_url":"https://dl.acm.org/doi/pdf/10.1145/3635059.3635083","source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 27th Pan-Hellenic Conference on Progress in Computing and Informatics","raw_type":"proceedings-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4391828182.pdf","grobid_xml":"https://content.openalex.org/works/W4391828182.grobid-xml"},"referenced_works_count":25,"referenced_works":["https://openalex.org/W1975147762","https://openalex.org/W1988037271","https://openalex.org/W2025444507","https://openalex.org/W2116341502","https://openalex.org/W2200017991","https://openalex.org/W2290847742","https://openalex.org/W2594183968","https://openalex.org/W2777416523","https://openalex.org/W2784006847","https://openalex.org/W2791355014","https://openalex.org/W2906755148","https://openalex.org/W2909063104","https://openalex.org/W2937307539","https://openalex.org/W3028051793","https://openalex.org/W3100157108","https://openalex.org/W3104255923","https://openalex.org/W3110901318","https://openalex.org/W3116202926","https://openalex.org/W3121097143","https://openalex.org/W3201819278","https://openalex.org/W4213390626","https://openalex.org/W4281658582","https://openalex.org/W4293199734","https://openalex.org/W4385484188","https://openalex.org/W4392222899"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W4391913857","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109","https://openalex.org/W2033914206","https://openalex.org/W2042327336"],"abstract_inverted_index":{"The":[0],"application":[1,140],"of":[2,77,118,133,147],"Machine":[3],"Learning":[4],"(ML)":[5],"algorithms":[6,67],"in":[7,19,158],"biomedical":[8],"engineering":[9],"and":[10,39,86,99,123,139,151,165],"specifically":[11],"on":[12,83],"molecular":[13,25,149],"data":[14,26],"has":[15],"gained":[16],"much":[17],"attention":[18],"recent":[20],"years.":[21],"Accurate":[22],"predictions":[23],"using":[24],"is":[27,58,74,137],"directly":[28],"linked":[29],"with":[30],"many":[31],"open":[32],"problems,":[33],"like":[34],"drug":[35],"discovery,":[36],"disease":[37],"prediction":[38],"treatment":[40],"optimization.":[41],"However,":[42],"finding":[43],"the":[44,63,111,114,131],"most":[45],"appropriate":[46,135],"method":[47],"for":[48,54,88,104],"transforming":[49],"molecules":[50,70],"into":[51,71],"feature-ready":[52],"inputs":[53],"an":[55,134],"ML":[56,102,154],"algorithm":[57,155],"a":[59,75,145,152],"challenging":[60],"task.":[61],"Despite":[62],"numerous":[64],"featurizers,":[65],"i.e.":[66],"that":[68,130,144],"transform":[69],"features,":[72],"there":[73],"lack":[76],"comprehensive":[78],"analysis":[79],"comparing":[80],"their":[81],"impact":[82],"model\u2019s":[84],"accuracy":[85],"efficiency":[87],"downstream":[89],"tasks.":[90,106],"In":[91,107],"this":[92],"study,":[93],"we":[94,109],"evaluate":[95],"ten":[96],"(10)":[97],"featurizers":[98],"five":[100],"(5)":[101],"models":[103],"classification":[105],"addition,":[108],"explore":[110],"differences":[112],"between":[113],"two":[115],"main":[116],"categories":[117],"featurizing":[119],"techniques,":[120],"i.e.,":[121],"Graph":[122],"Linear":[124],"form":[125],"representations.":[126,168],"Our":[127],"results":[128],"show":[129],"selection":[132],"featurizer":[136],"model":[138],"specific.":[141],"We":[142],"demonstrate":[143],"combination":[146],"linear":[148],"representation":[150],"conventional":[153],"can":[156],"result":[157],"superior":[159],"predictive":[160],"performance":[161],"than":[162],"more":[163],"complex":[164],"sophisticated":[166],"graph-based":[167]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}