{"id":"https://openalex.org/W4367182092","doi":"https://doi.org/10.1088/2632-2153/acc928","title":"Encrypted machine learning of molecular quantum properties","display_name":"Encrypted machine learning of molecular quantum properties","publication_year":2023,"publication_date":"2023-04-27","ids":{"openalex":"https://openalex.org/W4367182092","doi":"https://doi.org/10.1088/2632-2153/acc928"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/acc928","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/acc928","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/acc928/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://iopscience.iop.org/article/10.1088/2632-2153/acc928/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5039327806","display_name":"Jan Weinreich","orcid":"https://orcid.org/0000-0002-9332-4543"},"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":"Jan Weinreich","raw_affiliation_strings":["University of Vienna, Faculty of Physics,Kolingasse 14-16, AT-1090 Wien, Austria","University of Vienna, Vienna Doctoral School in Physics, Boltzmanngasse 5, 1090 Vienna, Austria"],"raw_orcid":"https://orcid.org/0000-0002-9332-4543","affiliations":[{"raw_affiliation_string":"University of Vienna, Faculty of Physics,Kolingasse 14-16, AT-1090 Wien, Austria","institution_ids":["https://openalex.org/I129774422"]},{"raw_affiliation_string":"University of Vienna, Vienna Doctoral School in Physics, Boltzmanngasse 5, 1090 Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065581694","display_name":"Guido Falk von Rudorff","orcid":"https://orcid.org/0000-0001-7987-4330"},"institutions":[{"id":"https://openalex.org/I106157433","display_name":"University of Kassel","ror":"https://ror.org/04zc7p361","country_code":"DE","type":"education","lineage":["https://openalex.org/I106157433"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Guido Falk von Rudorff","raw_affiliation_strings":["University Kassel, Department of Chemistry, Heinrich-Plett-Str.40, 34132 Kassel, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University Kassel, Department of Chemistry, Heinrich-Plett-Str.40, 34132 Kassel, Germany","institution_ids":["https://openalex.org/I106157433"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5088793872","display_name":"O. Anatole von Lilienfeld","orcid":"https://orcid.org/0000-0001-7419-0466"},"institutions":[{"id":"https://openalex.org/I185261750","display_name":"University of Toronto","ror":"https://ror.org/03dbr7087","country_code":"CA","type":"education","lineage":["https://openalex.org/I185261750"]},{"id":"https://openalex.org/I4210127509","display_name":"Vector Institute","ror":"https://ror.org/03kqdja62","country_code":"CA","type":"facility","lineage":["https://openalex.org/I4210127509"]},{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["CA","DE"],"is_corresponding":true,"raw_author_name":"O Anatole von Lilienfeld","raw_affiliation_strings":["Departments of Chemistry, Materials Science and Engineering, and Physics, University of Toronto, St. George Campus, Toronto, ON, Canada","Machine Learning Group, Technische Universit\u00e4t Berlin and Institute for the Foundations of Learning and Data, 10587 Berlin, Germany","Vector Institute for Artificial Intelligence, Toronto, ON M5S 1M1, Canada"],"raw_orcid":"https://orcid.org/0000-0001-7419-0466","affiliations":[{"raw_affiliation_string":"Departments of Chemistry, Materials Science and Engineering, and Physics, University of Toronto, St. George Campus, Toronto, ON, Canada","institution_ids":["https://openalex.org/I185261750"]},{"raw_affiliation_string":"Machine Learning Group, Technische Universit\u00e4t Berlin and Institute for the Foundations of Learning and Data, 10587 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]},{"raw_affiliation_string":"Vector Institute for Artificial Intelligence, Toronto, ON M5S 1M1, Canada","institution_ids":["https://openalex.org/I4210127509"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5065581694","https://openalex.org/A5088793872"],"corresponding_institution_ids":["https://openalex.org/I106157433","https://openalex.org/I185261750","https://openalex.org/I4210127509","https://openalex.org/I4577782"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":0.2801,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.4471067,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"4","issue":"2","first_page":"025017","last_page":"025017"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991999864578247,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9940999746322632,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/homomorphic-encryption","display_name":"Homomorphic encryption","score":0.8251047134399414},{"id":"https://openalex.org/keywords/encryption","display_name":"Encryption","score":0.7857433557510376},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7275102138519287},{"id":"https://openalex.org/keywords/kernel","display_name":"Kernel (algebra)","score":0.5549861192703247},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.4450664222240448},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.44054001569747925},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.42607763409614563},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.399469792842865},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.35511988401412964},{"id":"https://openalex.org/keywords/computer-security","display_name":"Computer security","score":0.14293619990348816},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.12987664341926575}],"concepts":[{"id":"https://openalex.org/C158338273","wikidata":"https://www.wikidata.org/wiki/Q2154943","display_name":"Homomorphic encryption","level":3,"score":0.8251047134399414},{"id":"https://openalex.org/C148730421","wikidata":"https://www.wikidata.org/wiki/Q141090","display_name":"Encryption","level":2,"score":0.7857433557510376},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7275102138519287},{"id":"https://openalex.org/C74193536","wikidata":"https://www.wikidata.org/wiki/Q574844","display_name":"Kernel (algebra)","level":2,"score":0.5549861192703247},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.4450664222240448},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.44054001569747925},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.42607763409614563},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.399469792842865},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.35511988401412964},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","level":1,"score":0.14293619990348816},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.12987664341926575},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1088/2632-2153/acc928","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/acc928","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/acc928/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:568d87ebb4bd45c49460608cdc348763","is_oa":true,"landing_page_url":"https://doaj.org/article/568d87ebb4bd45c49460608cdc348763","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","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Machine Learning: Science and Technology, Vol 4, Iss 2, p 025017 (2023)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/acc928","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/acc928","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/acc928/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Partnerships for the goals","score":0.41999998688697815,"id":"https://metadata.un.org/sdg/17"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4367182092.pdf"},"referenced_works_count":46,"referenced_works":["https://openalex.org/W324102958","https://openalex.org/W1972234779","https://openalex.org/W1988037271","https://openalex.org/W1998260904","https://openalex.org/W2020106098","https://openalex.org/W2039184984","https://openalex.org/W2058210956","https://openalex.org/W2080635178","https://openalex.org/W2104489082","https://openalex.org/W2119422255","https://openalex.org/W2166550586","https://openalex.org/W2273267066","https://openalex.org/W2535690855","https://openalex.org/W2780173879","https://openalex.org/W2900120080","https://openalex.org/W2967510802","https://openalex.org/W2995593899","https://openalex.org/W2997989923","https://openalex.org/W3003486042","https://openalex.org/W3032256777","https://openalex.org/W3101744125","https://openalex.org/W3105379789","https://openalex.org/W3108672920","https://openalex.org/W3127501258","https://openalex.org/W3186118520","https://openalex.org/W3187964316","https://openalex.org/W3197281762","https://openalex.org/W4205765055","https://openalex.org/W4221149140","https://openalex.org/W4225334593","https://openalex.org/W4225783800","https://openalex.org/W4232836212","https://openalex.org/W4281924044","https://openalex.org/W4287207231","https://openalex.org/W4287553002","https://openalex.org/W4292639835","https://openalex.org/W6677934245","https://openalex.org/W6728484576","https://openalex.org/W6755988804","https://openalex.org/W6787335730","https://openalex.org/W6787854139","https://openalex.org/W6793958797","https://openalex.org/W6798952163","https://openalex.org/W6809887734","https://openalex.org/W6810249763","https://openalex.org/W6825856082"],"related_works":["https://openalex.org/W2539930818","https://openalex.org/W3012147850","https://openalex.org/W4313300189","https://openalex.org/W2949835517","https://openalex.org/W4256358502","https://openalex.org/W2625655658","https://openalex.org/W2771047361","https://openalex.org/W2403663234","https://openalex.org/W2129292245","https://openalex.org/W4288804202"],"abstract_inverted_index":{"Abstract":[0],"Large":[1],"machine":[2],"learning":[3,71],"(ML)":[4],"models":[5,19,63,97,123],"with":[6],"improved":[7],"predictions":[8,104,118],"have":[9,80,89],"become":[10],"widely":[11],"available":[12],"in":[13],"the":[14,23,30,40,53],"chemical":[15,110],"sciences.":[16],"Unfortunately,":[17],"these":[18],"do":[20],"not":[21],"protect":[22],"privacy":[24],"necessary":[25],"within":[26],"commercial":[27],"settings,":[28],"prohibiting":[29],"use":[31,78],"of":[32,55,105],"potentially":[33],"extremely":[34],"valuable":[35],"data":[36],"by":[37,47],"others.":[38],"Encrypting":[39],"prediction":[41],"process":[42],"can":[43],"solve":[44],"this":[45],"problem":[46],"double-blind":[48],"model":[49,142,153],"evaluation":[50,154],"and":[51,92,102,147],"prohibits":[52],"extraction":[54],"training":[56],"or":[57,69,79],"query":[58],"data.":[59],"However,":[60,113],"contemporary":[61],"ML":[62,96,141],"based":[64],"on":[65],"fully":[66],"homomorphic":[67],"encryption":[68],"federated":[70],"are":[72,124],"either":[73],"too":[74],"expensive":[75,129],"for":[76,85,138],"practical":[77],"to":[81],"trade":[82],"higher":[83],"speed":[84],"weaker":[86],"security.":[87],"We":[88],"implemented":[90],"secure":[91,103],"computationally":[93],"feasible":[94],"encrypted":[95,117],"using":[98,119],"oblivious":[99],"transfer":[100],"enabling":[101],"molecular":[106,145],"quantum":[107],"properties":[108],"across":[109],"compound":[111],"space.":[112],"we":[114],"find":[115],"that":[116,151],"kernel":[120,148],"ridge":[121],"regression":[122],"a":[125,135,139],"million":[126],"times":[127],"more":[128],"than":[130],"without":[131],"encryption.":[132],"This":[133],"demonstrates":[134],"dire":[136],"need":[137],"compact":[140],"architecture,":[143],"including":[144],"representation":[146],"matrix":[149],"size,":[150],"minimizes":[152],"costs.":[155]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1}],"updated_date":"2025-12-24T23:09:58.560324","created_date":"2025-10-10T00:00:00"}