{"id":"https://openalex.org/W3119578451","doi":"https://doi.org/10.1007/978-3-030-30493-5_74","title":"Conformational Oversampling as Data Augmentation for Molecules","display_name":"Conformational Oversampling as Data Augmentation for Molecules","publication_year":2019,"publication_date":"2019-01-01","ids":{"openalex":"https://openalex.org/W3119578451","doi":"https://doi.org/10.1007/978-3-030-30493-5_74","mag":"3119578451"},"language":"en","primary_location":{"id":"doi:10.1007/978-3-030-30493-5_74","is_oa":true,"landing_page_url":"https://doi.org/10.1007/978-3-030-30493-5_74","pdf_url":"https://link.springer.com/content/pdf/10.1007%2F978-3-030-30493-5_74.pdf","source":{"id":"https://openalex.org/S106296714","display_name":"Lecture notes in computer science","issn_l":"0302-9743","issn":["0302-9743","1611-3349"],"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":"book series"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Lecture Notes in Computer Science","raw_type":"book-chapter"},"type":"conference-paper","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007%2F978-3-030-30493-5_74.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5018827857","display_name":"Jennifer Hemmerich","orcid":"https://orcid.org/0000-0003-0372-8956"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Jennifer Hemmerich","raw_affiliation_strings":["University of Vienna, 1090, Vienna, Austria"],"raw_orcid":"https://orcid.org/0000-0003-0372-8956","affiliations":[{"raw_affiliation_string":"University of Vienna, 1090, Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007914806","display_name":"E. Asilar","orcid":"https://orcid.org/0000-0001-5680-599X"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Ece Asilar","raw_affiliation_strings":["University of Vienna, 1090, Vienna, Austria"],"raw_orcid":"https://orcid.org/0000-0001-5680-599X","affiliations":[{"raw_affiliation_string":"University of Vienna, 1090, Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5014396881","display_name":"Gerhard F. Ecker","orcid":"https://orcid.org/0000-0003-4209-6883"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":true,"raw_author_name":"Gerhard F. Ecker","raw_affiliation_strings":["University of Vienna, 1090, Vienna, Austria"],"raw_orcid":"https://orcid.org/0000-0003-4209-6883","affiliations":[{"raw_affiliation_string":"University of Vienna, 1090, Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5014396881"],"corresponding_institution_ids":["https://openalex.org/I129774422"],"apc_list":{"value":5000,"currency":"EUR","value_usd":5392},"apc_paid":{"value":5000,"currency":"EUR","value_usd":5392},"fwci":1.2519,"has_fulltext":true,"cited_by_count":6,"citation_normalized_percentile":{"value":0.79735761,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":null,"issue":null,"first_page":"788","last_page":"792"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9965000152587891,"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"}},{"id":"https://openalex.org/T12859","display_name":"Cell Image Analysis Techniques","score":0.9950000047683716,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"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/oversampling","display_name":"Oversampling","score":0.9771890044212341},{"id":"https://openalex.org/keywords/overfitting","display_name":"Overfitting","score":0.9736083745956421},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7740644216537476},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4853605031967163},{"id":"https://openalex.org/keywords/class","display_name":"Class (philosophy)","score":0.45832785964012146},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4333034157752991},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3638444244861603},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.06336954236030579}],"concepts":[{"id":"https://openalex.org/C197323446","wikidata":"https://www.wikidata.org/wiki/Q331222","display_name":"Oversampling","level":3,"score":0.9771890044212341},{"id":"https://openalex.org/C22019652","wikidata":"https://www.wikidata.org/wiki/Q331309","display_name":"Overfitting","level":3,"score":0.9736083745956421},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7740644216537476},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4853605031967163},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.45832785964012146},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4333034157752991},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3638444244861603},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.06336954236030579},{"id":"https://openalex.org/C2776257435","wikidata":"https://www.wikidata.org/wiki/Q1576430","display_name":"Bandwidth (computing)","level":2,"score":0.0},{"id":"https://openalex.org/C31258907","wikidata":"https://www.wikidata.org/wiki/Q1301371","display_name":"Computer network","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1007/978-3-030-30493-5_74","is_oa":true,"landing_page_url":"https://doi.org/10.1007/978-3-030-30493-5_74","pdf_url":"https://link.springer.com/content/pdf/10.1007%2F978-3-030-30493-5_74.pdf","source":{"id":"https://openalex.org/S106296714","display_name":"Lecture notes in computer science","issn_l":"0302-9743","issn":["0302-9743","1611-3349"],"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":"book series"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Lecture Notes in Computer Science","raw_type":"book-chapter"}],"best_oa_location":{"id":"doi:10.1007/978-3-030-30493-5_74","is_oa":true,"landing_page_url":"https://doi.org/10.1007/978-3-030-30493-5_74","pdf_url":"https://link.springer.com/content/pdf/10.1007%2F978-3-030-30493-5_74.pdf","source":{"id":"https://openalex.org/S106296714","display_name":"Lecture notes in computer science","issn_l":"0302-9743","issn":["0302-9743","1611-3349"],"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":"book series"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Lecture Notes in Computer Science","raw_type":"book-chapter"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1240136292","display_name":null,"funder_award_id":"777365","funder_id":"https://openalex.org/F4320326631","funder_display_name":"Innovative Medicines Initiative"},{"id":"https://openalex.org/G434337789","display_name":null,"funder_award_id":"HORIZON2020","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G7626668788","display_name":null,"funder_award_id":"777365","funder_id":"https://openalex.org/F4320314178","funder_display_name":"European Federation of Pharmaceutical Industries and Associations"},{"id":"https://openalex.org/G7951625825","display_name":"Enhacing TRANslational SAFEty Assessment through Integrative Knowledge Management","funder_award_id":"777365","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"}],"funders":[{"id":"https://openalex.org/F4320314178","display_name":"European Federation of Pharmaceutical Industries and Associations","ror":"https://ror.org/00g1x4v36"},{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320326631","display_name":"Innovative Medicines Initiative","ror":"https://ror.org/019af4n30"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3119578451.pdf","grobid_xml":"https://content.openalex.org/works/W3119578451.grobid-xml"},"referenced_works_count":8,"referenced_works":["https://openalex.org/W2127019019","https://openalex.org/W2132424367","https://openalex.org/W2148143831","https://openalex.org/W2156163116","https://openalex.org/W2165232124","https://openalex.org/W2189911347","https://openalex.org/W2244785476","https://openalex.org/W2963108767"],"related_works":["https://openalex.org/W4362597605","https://openalex.org/W1574414179","https://openalex.org/W4389965896","https://openalex.org/W4387747402","https://openalex.org/W3119578451","https://openalex.org/W2989932438","https://openalex.org/W4387297750","https://openalex.org/W2953675148","https://openalex.org/W2300921526","https://openalex.org/W2186333919"],"abstract_inverted_index":{"Abstract":[0],"Toxicological":[1],"datasets":[2,33],"tend":[3],"to":[4,13,52,57],"be":[5,53],"small":[6],"and":[7,15],"imbalanced.":[8],"This":[9],"quickly":[10],"causes":[11],"models":[12],"overfit":[14],"disregard":[16],"the":[17,44,61],"minority":[18],"class.":[19],"To":[20],"solve":[21],"this":[22,41],"issue":[23],"we":[24,30,48],"generate":[25],"conformations":[26],"of":[27,64],"molecules.":[28],"Thereby,":[29],"can":[31],"balance":[32],"as":[34,36],"well":[35],"increase":[37],"their":[38],"size.":[39],"Using":[40],"approach":[42,56],"on":[43],"Tox21":[45],"Challenge":[46],"data":[47],"observed":[49],"conformational":[50],"oversampling":[51],"a":[54],"viable":[55],"train":[58],"datasets,":[59],"increasing":[60],"balanced":[62],"accuracy":[63],"trained":[65],"models.":[66]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":1}],"updated_date":"2026-08-04T08:18:43.703281","created_date":"2025-10-10T00:00:00"}