{"id":"https://openalex.org/W4386278721","doi":"https://doi.org/10.1088/2632-2153/acf545","title":"Interpretable delta-learning of GW quasiparticle energies from GGA-DFT","display_name":"Interpretable delta-learning of GW quasiparticle energies from GGA-DFT","publication_year":2023,"publication_date":"2023-08-30","ids":{"openalex":"https://openalex.org/W4386278721","doi":"https://doi.org/10.1088/2632-2153/acf545"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/acf545","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/acf545","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/acf545/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/acf545/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5015472684","display_name":"Artem Fediai","orcid":"https://orcid.org/0000-0002-4156-115X"},"institutions":[{"id":"https://openalex.org/I102335020","display_name":"Karlsruhe Institute of Technology","ror":"https://ror.org/04t3en479","country_code":"DE","type":"education","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414"]},{"id":"https://openalex.org/I4210123207","display_name":"Institute of Nanotechnology","ror":"https://ror.org/02ma7yv75","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I4210123207"]}],"countries":["DE","GB"],"is_corresponding":false,"raw_author_name":"Artem Fediai","raw_affiliation_strings":[", Karlsruhe Institute of Technology Institute of Nanotechnology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, 76344, GERMANY"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":", Karlsruhe Institute of Technology Institute of Nanotechnology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, 76344, GERMANY","institution_ids":["https://openalex.org/I102335020","https://openalex.org/I4210123207"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048683190","display_name":"Patrick Reiser","orcid":"https://orcid.org/0000-0002-7052-696X"},"institutions":[{"id":"https://openalex.org/I102335020","display_name":"Karlsruhe Institute of Technology","ror":"https://ror.org/04t3en479","country_code":"DE","type":"education","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414"]},{"id":"https://openalex.org/I4210123207","display_name":"Institute of Nanotechnology","ror":"https://ror.org/02ma7yv75","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I4210123207"]}],"countries":["DE","GB"],"is_corresponding":false,"raw_author_name":"Patrick Reiser","raw_affiliation_strings":[", Karlsruhe Institute of Technology Institute of Nanotechnology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, 76344, GERMANY"],"raw_orcid":"https://orcid.org/0000-0002-7052-696X","affiliations":[{"raw_affiliation_string":", Karlsruhe Institute of Technology Institute of Nanotechnology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, 76344, GERMANY","institution_ids":["https://openalex.org/I102335020","https://openalex.org/I4210123207"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065091479","display_name":"Jorge Enrique Olivares Pe\u00f1a","orcid":null},"institutions":[{"id":"https://openalex.org/I102335020","display_name":"Karlsruhe Institute of Technology","ror":"https://ror.org/04t3en479","country_code":"DE","type":"education","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414"]},{"id":"https://openalex.org/I4210123207","display_name":"Institute of Nanotechnology","ror":"https://ror.org/02ma7yv75","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I4210123207"]}],"countries":["DE","GB"],"is_corresponding":false,"raw_author_name":"Jorge Enrique Olivares Pe\u00f1a","raw_affiliation_strings":[", Karlsruhe Institute of Technology Institute of Nanotechnology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, 76344, GERMANY"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":", Karlsruhe Institute of Technology Institute of Nanotechnology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, 76344, GERMANY","institution_ids":["https://openalex.org/I102335020","https://openalex.org/I4210123207"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062498486","display_name":"Wolfgang Wenzel","orcid":"https://orcid.org/0000-0001-9487-4689"},"institutions":[{"id":"https://openalex.org/I102335020","display_name":"Karlsruhe Institute of Technology","ror":"https://ror.org/04t3en479","country_code":"DE","type":"education","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414"]},{"id":"https://openalex.org/I4210123207","display_name":"Institute of Nanotechnology","ror":"https://ror.org/02ma7yv75","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I4210123207"]}],"countries":["DE","GB"],"is_corresponding":false,"raw_author_name":"Wolfgang Wenzel","raw_affiliation_strings":["Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, 76344, GERMANY"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, 76344, GERMANY","institution_ids":["https://openalex.org/I102335020","https://openalex.org/I4210123207"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5052771582","display_name":"Pascal Friederich","orcid":"https://orcid.org/0000-0003-4465-1465"},"institutions":[{"id":"https://openalex.org/I102335020","display_name":"Karlsruhe Institute of Technology","ror":"https://ror.org/04t3en479","country_code":"DE","type":"education","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Pascal Friederich","raw_affiliation_strings":["Karlsruhe Institute of Technology Institute of Theoretical Informatics, Am Fasanengarten 5, Karlsruhe, 76131, GERMANY"],"raw_orcid":"https://orcid.org/0000-0003-4465-1465","affiliations":[{"raw_affiliation_string":"Karlsruhe Institute of Technology Institute of Theoretical Informatics, Am Fasanengarten 5, Karlsruhe, 76131, GERMANY","institution_ids":["https://openalex.org/I102335020"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5052771582"],"corresponding_institution_ids":["https://openalex.org/I102335020"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":0.4198,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.52154426,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":97},"biblio":{"volume":"4","issue":"3","first_page":"035045","last_page":"035045"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":1.0,"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":1.0,"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":0.9995999932289124,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.982699990272522,"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/quasiparticle","display_name":"Quasiparticle","score":0.8077853918075562},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.712976336479187},{"id":"https://openalex.org/keywords/ionization","display_name":"Ionization","score":0.6096127033233643},{"id":"https://openalex.org/keywords/ionization-energy","display_name":"Ionization energy","score":0.5565711855888367},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5222885608673096},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.4907892644405365},{"id":"https://openalex.org/keywords/interpretation","display_name":"Interpretation (philosophy)","score":0.4684674143791199},{"id":"https://openalex.org/keywords/atomic-orbital","display_name":"Atomic orbital","score":0.43969473242759705},{"id":"https://openalex.org/keywords/electron-affinity","display_name":"Electron affinity (data page)","score":0.42614224553108215},{"id":"https://openalex.org/keywords/gw-approximation","display_name":"GW approximation","score":0.4242456555366516},{"id":"https://openalex.org/keywords/molecular-orbital","display_name":"Molecular orbital","score":0.4120478928089142},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3864368796348572},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.367074191570282},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.34534090757369995},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3295636475086212},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2296394407749176},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.11975780129432678}],"concepts":[{"id":"https://openalex.org/C136479403","wikidata":"https://www.wikidata.org/wiki/Q1047683","display_name":"Quasiparticle","level":3,"score":0.8077853918075562},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.712976336479187},{"id":"https://openalex.org/C198291218","wikidata":"https://www.wikidata.org/wiki/Q190382","display_name":"Ionization","level":3,"score":0.6096127033233643},{"id":"https://openalex.org/C147192597","wikidata":"https://www.wikidata.org/wiki/Q483769","display_name":"Ionization energy","level":4,"score":0.5565711855888367},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5222885608673096},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4907892644405365},{"id":"https://openalex.org/C527412718","wikidata":"https://www.wikidata.org/wiki/Q855395","display_name":"Interpretation (philosophy)","level":2,"score":0.4684674143791199},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.43969473242759705},{"id":"https://openalex.org/C2781238429","wikidata":"https://www.wikidata.org/wiki/Q5358151","display_name":"Electron affinity (data page)","level":3,"score":0.42614224553108215},{"id":"https://openalex.org/C2776416400","wikidata":"https://www.wikidata.org/wiki/Q1073627","display_name":"GW approximation","level":4,"score":0.4242456555366516},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.4120478928089142},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3864368796348572},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.367074191570282},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.34534090757369995},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3295636475086212},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2296394407749176},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.11975780129432678},{"id":"https://openalex.org/C54101563","wikidata":"https://www.wikidata.org/wiki/Q124131","display_name":"Superconductivity","level":2,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1088/2632-2153/acf545","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/acf545","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/acf545/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:49feba63772b4741ae246f56b447cc7a","is_oa":true,"landing_page_url":"https://doaj.org/article/49feba63772b4741ae246f56b447cc7a","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Machine Learning: Science and Technology, Vol 4, Iss 3, p 035045 (2023)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/acf545","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/acf545","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/acf545/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":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.6600000262260437}],"awards":[{"id":"https://openalex.org/G5701607321","display_name":null,"funder_award_id":"KK5139001AP0","funder_id":"https://openalex.org/F4303701741","funder_display_name":"Bundesministerium f\u00fcr Wirtschaft und Klimaschutz"}],"funders":[{"id":"https://openalex.org/F4303701741","display_name":"Bundesministerium f\u00fcr Wirtschaft und Klimaschutz","ror":"https://ror.org/02vgg2808"},{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"},{"id":"https://openalex.org/F4320321990","display_name":"Ministerium f\u00fcr Wissenschaft, Forschung und Kunst Baden-W\u00fcrttemberg","ror":"https://ror.org/01hc18p32"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4386278721.pdf"},"referenced_works_count":66,"referenced_works":["https://openalex.org/W1531674615","https://openalex.org/W1584846110","https://openalex.org/W1971044734","https://openalex.org/W1983852130","https://openalex.org/W2006569455","https://openalex.org/W2011327487","https://openalex.org/W2021933156","https://openalex.org/W2028022118","https://openalex.org/W2035951662","https://openalex.org/W2055526416","https://openalex.org/W2080635178","https://openalex.org/W2087520462","https://openalex.org/W2098614082","https://openalex.org/W2101234009","https://openalex.org/W2104489082","https://openalex.org/W2114704115","https://openalex.org/W2116341502","https://openalex.org/W2123306226","https://openalex.org/W2153693853","https://openalex.org/W2160540043","https://openalex.org/W2206840988","https://openalex.org/W2213661808","https://openalex.org/W2315553524","https://openalex.org/W2329118757","https://openalex.org/W2469865476","https://openalex.org/W2583939525","https://openalex.org/W2585257589","https://openalex.org/W2604874722","https://openalex.org/W2606780347","https://openalex.org/W2754827865","https://openalex.org/W2778051509","https://openalex.org/W2785813126","https://openalex.org/W2885642794","https://openalex.org/W2891503716","https://openalex.org/W2903806555","https://openalex.org/W2953033603","https://openalex.org/W2962711740","https://openalex.org/W2964015378","https://openalex.org/W2966835197","https://openalex.org/W2981731882","https://openalex.org/W3025424660","https://openalex.org/W3027308092","https://openalex.org/W3035545788","https://openalex.org/W3085090411","https://openalex.org/W3088975277","https://openalex.org/W3102400420","https://openalex.org/W3104644561","https://openalex.org/W3112218339","https://openalex.org/W3127643385","https://openalex.org/W3141927472","https://openalex.org/W3159305640","https://openalex.org/W3164037544","https://openalex.org/W3165579491","https://openalex.org/W3168773557","https://openalex.org/W3211271322","https://openalex.org/W4280538744","https://openalex.org/W4287586570","https://openalex.org/W4287828570","https://openalex.org/W4310273071","https://openalex.org/W4386443298","https://openalex.org/W6675354045","https://openalex.org/W6726873649","https://openalex.org/W6736685754","https://openalex.org/W6754929296","https://openalex.org/W6771809849","https://openalex.org/W6785882513"],"related_works":["https://openalex.org/W1997073167","https://openalex.org/W1580437788","https://openalex.org/W1707045656","https://openalex.org/W2012735262","https://openalex.org/W2083328197","https://openalex.org/W2220524645","https://openalex.org/W2854193","https://openalex.org/W1982999333","https://openalex.org/W2072419911","https://openalex.org/W2037476403"],"abstract_inverted_index":{"Abstract":[0],"Accurate":[1],"prediction":[2],"of":[3,11,93,101,121,131],"the":[4,99,102,110,122,132],"ionization":[5,36],"potential":[6],"and":[7,75,135],"electron":[8],"affinity":[9],"energies":[10,34,64,92],"small":[12,94],"molecules":[13,96,103],"are":[14],"important":[15],"for":[16,31,44,105],"many":[17,45],"applications.":[18],"Density":[19],"functional":[20],"theory":[21],"(DFT)":[22],"is":[23,41],"computationally":[24],"inexpensive,":[25],"but":[26,48],"can":[27,59,86],"be":[28,87],"very":[29],"inaccurate":[30],"frontier":[32],"orbital":[33,63],"or":[35],"energies.":[37],"The":[38],"GW":[39,66],"method":[40],"sufficiently":[42],"accurate":[43],"relevant":[46],"applications,":[47],"much":[49],"more":[50],"expensive":[51],"than":[52],"DFT.":[53],"Here":[54],"we":[55,58],"study":[56],"how":[57],"learn":[60],"to":[61,89,117,126,137],"predict":[62,90],"with":[65],"accuracy":[67],"using":[68,77],"machine":[69],"learning":[70],"(ML)":[71],"on":[72],"molecular":[73],"graphs":[74],"fingerprints":[76],"an":[78,128],"interpretable":[79],"delta-learning":[80],"approach.":[81],"ML":[82],"models":[83],"presented":[84],"here":[85],"used":[88,104],"quasiparticle":[91],"organic":[95],"even":[97],"beyond":[98],"size":[100],"training.":[106],"We":[107],"furthermore":[108],"analyze":[109],"learned":[111,133],"DFT-to-GW":[112],"corrections":[113],"by":[114],"mapping":[115],"them":[116],"specific":[118],"localized":[119],"fragments":[120],"molecules,":[123],"in":[124],"order":[125],"develop":[127],"intuitive":[129],"interpretation":[130],"corrections,":[134],"thus":[136],"better":[138],"understand":[139],"DFT":[140],"errors.":[141]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":3}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}
