{"id":"https://openalex.org/W3097598035","doi":"https://doi.org/10.1186/s13321-020-00469-w","title":"DECIMER: towards deep learning for chemical image recognition","display_name":"DECIMER: towards deep learning for chemical image recognition","publication_year":2020,"publication_date":"2020-10-27","ids":{"openalex":"https://openalex.org/W3097598035","doi":"https://doi.org/10.1186/s13321-020-00469-w","mag":"3097598035","pmid":"https://pubmed.ncbi.nlm.nih.gov/33372621"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-020-00469-w","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00469-w","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00469-w","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00469-w","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5017832889","display_name":"Kohulan Rajan","orcid":"https://orcid.org/0000-0003-1066-7792"},"institutions":[{"id":"https://openalex.org/I76198965","display_name":"Friedrich Schiller University Jena","ror":"https://ror.org/05qpz1x62","country_code":"DE","type":"education","lineage":["https://openalex.org/I76198965"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Kohulan Rajan","raw_affiliation_strings":["Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller-University Jena, Lessingstr. 8, 07743, Jena, Germany"],"affiliations":[{"raw_affiliation_string":"Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller-University Jena, Lessingstr. 8, 07743, Jena, Germany","institution_ids":["https://openalex.org/I76198965"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089744377","display_name":"Achim Zielesny","orcid":"https://orcid.org/0000-0003-0722-4229"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Achim Zielesny","raw_affiliation_strings":["Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665, Recklinghausen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665, Recklinghausen, Germany","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040194803","display_name":"Christoph Steinbeck","orcid":"https://orcid.org/0000-0001-6966-0814"},"institutions":[{"id":"https://openalex.org/I76198965","display_name":"Friedrich Schiller University Jena","ror":"https://ror.org/05qpz1x62","country_code":"DE","type":"education","lineage":["https://openalex.org/I76198965"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Christoph Steinbeck","raw_affiliation_strings":["Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller-University Jena, Lessingstr. 8, 07743, Jena, Germany. christoph.steinbeck@uni-jena.de","Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller-University Jena, Lessingstr. 8, 07743, Jena, Germany"],"affiliations":[{"raw_affiliation_string":"Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller-University Jena, Lessingstr. 8, 07743, Jena, Germany. christoph.steinbeck@uni-jena.de","institution_ids":[]},{"raw_affiliation_string":"Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller-University Jena, Lessingstr. 8, 07743, Jena, Germany","institution_ids":["https://openalex.org/I76198965"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5017832889"],"corresponding_institution_ids":["https://openalex.org/I76198965"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1551,"currency":"EUR","value_usd":1672},"fwci":7.3633,"has_fulltext":true,"cited_by_count":97,"citation_normalized_percentile":{"value":0.97699576,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"12","issue":"1","first_page":"65","last_page":"65"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994000196456909,"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":0.9994000196456909,"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":0.9990000128746033,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9934999942779541,"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":0.8440941572189331},{"id":"https://openalex.org/keywords/bitmap","display_name":"Bitmap","score":0.758147120475769},{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.7223053574562073},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.6858271956443787},{"id":"https://openalex.org/keywords/extrapolation","display_name":"Extrapolation","score":0.6200461387634277},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6047901511192322},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5306519269943237},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.46902763843536377},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.4644119441509247},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.46301883459091187},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.4429880380630493},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.43361911177635193},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.34097427129745483},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.33215445280075073},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.3317989706993103},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.18210726976394653}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.8440941572189331},{"id":"https://openalex.org/C3115412","wikidata":"https://www.wikidata.org/wiki/Q1194708","display_name":"Bitmap","level":2,"score":0.758147120475769},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.7223053574562073},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.6858271956443787},{"id":"https://openalex.org/C132459708","wikidata":"https://www.wikidata.org/wiki/Q744069","display_name":"Extrapolation","level":2,"score":0.6200461387634277},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6047901511192322},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5306519269943237},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.46902763843536377},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.4644119441509247},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.46301883459091187},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.4429880380630493},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.43361911177635193},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.34097427129745483},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.33215445280075073},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.3317989706993103},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.18210726976394653},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","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/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"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/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1186/s13321-020-00469-w","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00469-w","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00469-w","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:33372621","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33372621","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:ea8a6592441e4729849605c21168cbf3","is_oa":true,"landing_page_url":"https://doaj.org/article/ea8a6592441e4729849605c21168cbf3","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-9 (2020)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:7590713","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7590713","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:www.db-thueringen.de:dbt_mods_00056107","is_oa":true,"landing_page_url":"https://www.db-thueringen.de/receive/dbt_mods_00056107","pdf_url":null,"source":{"id":"https://openalex.org/S4306400120","display_name":"Common Library Network (Der Gemeinsame Bibliotheksverbund)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210149878","host_organization_name":"Verbundzentrale des GBV","host_organization_lineage":["https://openalex.org/I4210149878"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-020-00469-w","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00469-w","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00469-w","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3097598035.pdf","grobid_xml":"https://content.openalex.org/works/W3097598035.grobid-xml"},"referenced_works_count":27,"referenced_works":["https://openalex.org/W1966456689","https://openalex.org/W1975147762","https://openalex.org/W2003889584","https://openalex.org/W2051554764","https://openalex.org/W2069719501","https://openalex.org/W2097321346","https://openalex.org/W2112207373","https://openalex.org/W2118832478","https://openalex.org/W2160592517","https://openalex.org/W2183341477","https://openalex.org/W2271840356","https://openalex.org/W2287645382","https://openalex.org/W2332502633","https://openalex.org/W2622236128","https://openalex.org/W2766447205","https://openalex.org/W2899070097","https://openalex.org/W2950178297","https://openalex.org/W2963734039","https://openalex.org/W2964308564","https://openalex.org/W3007750971","https://openalex.org/W3009321976","https://openalex.org/W3024910900","https://openalex.org/W3045928028","https://openalex.org/W3103383152","https://openalex.org/W4244568576","https://openalex.org/W4246470340","https://openalex.org/W6829887170"],"related_works":["https://openalex.org/W2350456333","https://openalex.org/W2101993108","https://openalex.org/W2356608866","https://openalex.org/W1968270095","https://openalex.org/W2355840328","https://openalex.org/W1975966184","https://openalex.org/W2364393392","https://openalex.org/W2137246017","https://openalex.org/W2220129715","https://openalex.org/W4296478327"],"abstract_inverted_index":{"The":[0,83],"automatic":[1],"recognition":[2],"of":[3,14,37,64,73,94,117,145],"chemical":[4],"structure":[5,63],"diagrams":[6],"from":[7],"the":[8,62,65,92,121,137,185],"literature":[9],"is":[10,172,182],"an":[11],"indispensable":[12],"component":[13],"workflows":[15],"to":[16,22,159,165,184],"re-discover":[17],"information":[18],"about":[19,61],"chemicals":[20],"and":[21,130,178,181],"make":[23],"it":[24],"available":[25,183],"in":[26,34,78],"open-access":[27],"databases.":[28],"Here":[29],"we":[30,99,131,155],"report":[31],"preliminary":[32,134],"findings":[33],"our":[35,103,146],"development":[36],"Deep":[38],"lEarning":[39],"for":[40,188],"Chemical":[41],"ImagE":[42],"Recognition":[43],"(DECIMER),":[44],"a":[45,70,74,81,107,133],"deep":[46,53],"learning":[47],"method":[48,104],"based":[49,174],"on":[50,120,175],"existing":[51,95],"show-and-tell":[52],"neural":[54],"networks,":[55],"which":[56],"makes":[57],"very":[58],"few":[59],"assumptions":[60],"underlying":[66],"problem.":[67],"It":[68],"translates":[69],"bitmap":[71],"image":[72],"molecule,":[75],"as":[76],"found":[77],"publications,":[79],"into":[80],"SMILES.":[82],"training":[84,113,150,168],"state":[85],"reported":[86,139],"here":[87],"does":[88],"not":[89],"yet":[90],"rival":[91],"performance":[93],"traditional":[96],"approaches,":[97],"but":[98],"present":[100],"evidence":[101],"that":[102,136,154],"will":[105],"reach":[106],"comparable":[108],"detection":[109],"power":[110],"with":[111,163],"sufficient":[112],"time.":[114],"Training":[115],"success":[116],"DECIMER":[118],"depends":[119],"input":[122],"data":[123,151,180],"representation:":[124],"DeepSMILES":[125],"are":[126],"superior":[127],"over":[128],"SMILES":[129],"have":[132],"indication":[135],"recently":[138],"SELFIES":[140],"outperform":[141],"DeepSMILES.":[142],"An":[143],"extrapolation":[144],"results":[147],"towards":[148],"larger":[149],"sizes":[152],"suggests":[153],"might":[156],"be":[157],"able":[158],"achieve":[160],"near-accurate":[161],"prediction":[162],"50":[164],"100":[166],"million":[167],"structures.":[169],"This":[170],"work":[171],"entirely":[173],"open-source":[176],"software":[177],"open":[179],"general":[186],"public":[187],"any":[189],"purpose.":[190]},"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":30},{"year":2023,"cited_by_count":19},{"year":2022,"cited_by_count":17},{"year":2021,"cited_by_count":14},{"year":2020,"cited_by_count":1}],"updated_date":"2026-03-25T14:56:36.534964","created_date":"2025-10-10T00:00:00"}
