{"id":"https://openalex.org/W3011147792","doi":null,"title":"Uncertainty estimation for QSAR models using machine learning methods","display_name":"Uncertainty estimation for QSAR models using machine learning methods","publication_year":2019,"publication_date":"2019-09-01","ids":{"openalex":"https://openalex.org/W3011147792","mag":"3011147792"},"language":"en","primary_location":{"id":"pmh:oai:etheses.whiterose.ac.uk:26032","doi":null,"is_oa":true,"landing_page_url":"https://etheses.whiterose.ac.uk/26032/1/Thesis_Founti.pdf","pdf_url":"https://etheses.whiterose.ac.uk/26032/1/Thesis_Founti.pdf","source":{"id":"https://openalex.org/S4306401585","display_name":"White Rose eTheses Online (University of Leeds, The University of Sheffield, University of York)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2800616092","host_organization_name":"White Rose University Consortium","host_organization_lineage":["https://openalex.org/I2800616092"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Thesis"},"volume":null,"type":"dissertation","is_traditional":true,"indexed_in":[],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://etheses.whiterose.ac.uk/26032/1/Thesis_Founti.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5037719612","display_name":"Christina Founti","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Christina Maria Founti","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5037719612"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9639000296592712,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9639000296592712,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.00930000003427267,"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/T11689","display_name":"Adversarial Robustness in Machine Learning","score":0.004600000102072954,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/uncertainty-estimation","display_name":"uncertainty estimation","score":0.875},{"id":"https://openalex.org/keywords/qsar-modeling","display_name":"QSAR models","score":0.9549999833106995},{"id":"https://openalex.org/keywords/machine-learning","display_name":"machine learning","score":0.8159999847412109},{"id":"https://openalex.org/keywords/chemical-property-prediction","display_name":"chemical property prediction","score":0.5},{"id":"https://openalex.org/keywords/model-reliability","display_name":"model reliability","score":0.4620000123977661}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8150327205657959},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6334649324417114},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5989370346069336},{"id":"https://openalex.org/C96250715","wikidata":"https://www.wikidata.org/wiki/Q965330","display_name":"Estimation","level":2,"score":0.5128219723701477},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4760824739933014},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.21535947918891907},{"id":"https://openalex.org/C201995342","wikidata":"https://www.wikidata.org/wiki/Q682496","display_name":"Systems engineering","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:etheses.whiterose.ac.uk:26032","doi":null,"is_oa":true,"landing_page_url":"https://etheses.whiterose.ac.uk/26032/1/Thesis_Founti.pdf","pdf_url":"https://etheses.whiterose.ac.uk/26032/1/Thesis_Founti.pdf","source":{"id":"https://openalex.org/S4306401585","display_name":"White Rose eTheses Online (University of Leeds, The University of Sheffield, University of York)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2800616092","host_organization_name":"White Rose University Consortium","host_organization_lineage":["https://openalex.org/I2800616092"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Thesis"},{"id":"mag:3011147792","doi":null,"is_oa":false,"landing_page_url":"https://etheses.whiterose.ac.uk/26032/","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:etheses.whiterose.ac.uk:26032","doi":null,"is_oa":true,"landing_page_url":"https://etheses.whiterose.ac.uk/26032/1/Thesis_Founti.pdf","pdf_url":"https://etheses.whiterose.ac.uk/26032/1/Thesis_Founti.pdf","source":{"id":"https://openalex.org/S4306401585","display_name":"White Rose eTheses Online (University of Leeds, The University of Sheffield, University of York)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2800616092","host_organization_name":"White Rose University Consortium","host_organization_lineage":["https://openalex.org/I2800616092"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Thesis"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3011147792.pdf","grobid_xml":"https://content.openalex.org/works/W3011147792.grobid-xml"},"referenced_works_count":126,"referenced_works":["https://openalex.org/W17944005","https://openalex.org/W143962061","https://openalex.org/W1485956525","https://openalex.org/W1495461900","https://openalex.org/W1500895378","https://openalex.org/W1507364520","https://openalex.org/W1508604947","https://openalex.org/W1531524766","https://openalex.org/W1540105270","https://openalex.org/W1578329293","https://openalex.org/W1594344279","https://openalex.org/W1972650408","https://openalex.org/W1975147762","https://openalex.org/W1982177423","https://openalex.org/W1983404175","https://openalex.org/W1983478747","https://openalex.org/W1988037271","https://openalex.org/W1990753422","https://openalex.org/W1991214038","https://openalex.org/W1993054314","https://openalex.org/W1993492933","https://openalex.org/W1996327711","https://openalex.org/W1996851544","https://openalex.org/W1999798000","https://openalex.org/W2001459151","https://openalex.org/W2011006316","https://openalex.org/W2013372140","https://openalex.org/W2013453319","https://openalex.org/W2018429432","https://openalex.org/W2019678805","https://openalex.org/W2021748110","https://openalex.org/W2027582327","https://openalex.org/W2031082832","https://openalex.org/W2033050656","https://openalex.org/W2039174451","https://openalex.org/W2039609876","https://openalex.org/W2043990744","https://openalex.org/W2048611698","https://openalex.org/W2051503575","https://openalex.org/W2053717624","https://openalex.org/W2054111413","https://openalex.org/W2054625992","https://openalex.org/W2057879803","https://openalex.org/W2059847559","https://openalex.org/W2064974802","https://openalex.org/W2065263819","https://openalex.org/W2066273100","https://openalex.org/W2069950580","https://openalex.org/W2073150707","https://openalex.org/W2073511756","https://openalex.org/W2074681440","https://openalex.org/W2076459491","https://openalex.org/W2079699273","https://openalex.org/W2080922998","https://openalex.org/W2081014444","https://openalex.org/W2081420180","https://openalex.org/W2085890279","https://openalex.org/W2085965182","https://openalex.org/W2086190989","https://openalex.org/W2087661061","https://openalex.org/W2089578131","https://openalex.org/W2090467197","https://openalex.org/W2090790364","https://openalex.org/W2090996511","https://openalex.org/W2090999676","https://openalex.org/W2092977448","https://openalex.org/W2095032418","https://openalex.org/W2095649738","https://openalex.org/W2097745317","https://openalex.org/W2099071242","https://openalex.org/W2099538400","https://openalex.org/W2112415299","https://openalex.org/W2119574575","https://openalex.org/W2119723273","https://openalex.org/W2126091441","https://openalex.org/W2127019019","https://openalex.org/W2133880268","https://openalex.org/W2135731109","https://openalex.org/W2142480607","https://openalex.org/W2143481518","https://openalex.org/W2144330285","https://openalex.org/W2152121191","https://openalex.org/W2154290668","https://openalex.org/W2163302303","https://openalex.org/W2163517193","https://openalex.org/W2200017991","https://openalex.org/W2213612645","https://openalex.org/W2220239985","https://openalex.org/W2223809533","https://openalex.org/W2254686952","https://openalex.org/W2273267066","https://openalex.org/W2278332638","https://openalex.org/W2294467502","https://openalex.org/W2313968233","https://openalex.org/W2320034101","https://openalex.org/W2322193123","https://openalex.org/W2332271625","https://openalex.org/W2338221130","https://openalex.org/W2407586185","https://openalex.org/W2410846838","https://openalex.org/W2412446857","https://openalex.org/W2467309505","https://openalex.org/W2473238561","https://openalex.org/W2520468066","https://openalex.org/W2549144853","https://openalex.org/W2549570036","https://openalex.org/W2577224147","https://openalex.org/W2587942483","https://openalex.org/W2604200129","https://openalex.org/W2744167442","https://openalex.org/W2755007803","https://openalex.org/W2755534990","https://openalex.org/W2767891136","https://openalex.org/W2785372418","https://openalex.org/W2789547262","https://openalex.org/W2798936682","https://openalex.org/W2802404464","https://openalex.org/W2890097032","https://openalex.org/W2902240649","https://openalex.org/W2938336646","https://openalex.org/W2939109247","https://openalex.org/W2940242941","https://openalex.org/W2950238754","https://openalex.org/W3175318380","https://openalex.org/W4246386959","https://openalex.org/W4253041517"],"related_works":["https://openalex.org/W3211257166","https://openalex.org/W3201480057","https://openalex.org/W1980766294","https://openalex.org/W4231446822","https://openalex.org/W7067620158","https://openalex.org/W2573857887","https://openalex.org/W2058067706","https://openalex.org/W7071769467","https://openalex.org/W6944870495","https://openalex.org/W7172019032"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2020-03-23T00:00:00"}