{"id":"https://openalex.org/W4408993583","doi":"https://doi.org/10.1039/d4sc07858f","title":"IMPRESSION generation 2 \u2013 accurate, fast and generalised neural network model for predicting NMR parameters in place of DFT.","display_name":"IMPRESSION generation 2 \u2013 accurate, fast and generalised neural network model for predicting NMR parameters in place of DFT.","publication_year":2025,"publication_date":"2025-01-01","ids":{"openalex":"https://openalex.org/W4408993583","doi":"https://doi.org/10.1039/d4sc07858f","pmid":"https://pubmed.ncbi.nlm.nih.gov/40225174"},"language":"en","primary_location":{"id":"doi:10.1039/d4sc07858f","doi":"https://doi.org/10.1039/d4sc07858f","is_oa":true,"landing_page_url":"https://doi.org/10.1039/d4sc07858f","pdf_url":"https://pubs.rsc.org/en/content/articlepdf/2025/sc/d4sc07858f","source":{"id":"https://openalex.org/S184645833","display_name":"Chemical Science","issn_l":"2041-6520","issn":["2041-6520","2041-6539"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-3","ki-jl-2","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Science","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://pubs.rsc.org/en/content/articlepdf/2025/sc/d4sc07858f","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5067963993","display_name":"Calvin Yiu","orcid":"https://orcid.org/0000-0002-5134-444X","observed_orcids":["https://orcid.org/0000-0002-5134-444X"]},"institutions":[{"id":"https://openalex.org/I36234482","display_name":"University of Bristol","ror":"https://ror.org/0524sp257","country_code":"GB","type":"education","lineage":["https://openalex.org/I36234482"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Calvin Yiu","raw_affiliation_strings":["School of Chemistry, University of Bristol, UK","School of Chemistry, University of Bristol UK Craig.Butts@Bristol.ac.uk"],"raw_orcid":"https://orcid.org/0000-0002-5134-444X","affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Bristol, UK","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"School of Chemistry, University of Bristol UK Craig.Butts@Bristol.ac.uk","institution_ids":["https://openalex.org/I36234482"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5116853698","display_name":"Ben Honor\u00e9","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I36234482","display_name":"University of Bristol","ror":"https://ror.org/0524sp257","country_code":"GB","type":"education","lineage":["https://openalex.org/I36234482"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Ben Honor\u00e9","raw_affiliation_strings":["School of Chemistry, University of Bristol, UK","School of Chemistry, University of Bristol UK Craig.Butts@Bristol.ac.uk"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Bristol, UK","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"School of Chemistry, University of Bristol UK Craig.Butts@Bristol.ac.uk","institution_ids":["https://openalex.org/I36234482"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028874930","display_name":"W. Gerrard","orcid":"https://orcid.org/0000-0002-8499-8597","observed_orcids":["https://orcid.org/0000-0002-8499-8597"]},"institutions":[{"id":"https://openalex.org/I36234482","display_name":"University of Bristol","ror":"https://ror.org/0524sp257","country_code":"GB","type":"education","lineage":["https://openalex.org/I36234482"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Will Gerrard","raw_affiliation_strings":["School of Chemistry, University of Bristol, UK","School of Chemistry, University of Bristol UK Craig.Butts@Bristol.ac.uk"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Bristol, UK","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"School of Chemistry, University of Bristol UK Craig.Butts@Bristol.ac.uk","institution_ids":["https://openalex.org/I36234482"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088169674","display_name":"Jos\u00e9 G. Napolitano","orcid":"https://orcid.org/0000-0003-1250-2262","observed_orcids":["https://orcid.org/0000-0003-1250-2262"]},"institutions":[{"id":"https://openalex.org/I183934855","display_name":"Genentech","ror":"https://ror.org/04gndp242","country_code":null,"type":"company","lineage":["https://openalex.org/I118019719","https://openalex.org/I129302853","https://openalex.org/I183934855"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jose Napolitano-Farina","raw_affiliation_strings":["Genentech Inc., USA","Genentech Inc. USA"],"raw_orcid":"https://orcid.org/0000-0003-1250-2262","affiliations":[{"raw_affiliation_string":"Genentech Inc., USA","institution_ids":["https://openalex.org/I183934855"]},{"raw_affiliation_string":"Genentech Inc. USA","institution_ids":["https://openalex.org/I183934855"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082684444","display_name":"Dave Russell","orcid":"https://orcid.org/0000-0002-3640-765X","observed_orcids":["https://orcid.org/0000-0002-3640-765X"]},"institutions":[{"id":"https://openalex.org/I183934855","display_name":"Genentech","ror":"https://ror.org/04gndp242","country_code":null,"type":"company","lineage":["https://openalex.org/I118019719","https://openalex.org/I129302853","https://openalex.org/I183934855"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dave Russell","raw_affiliation_strings":["Genentech Inc., USA","Genentech Inc. USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Genentech Inc., USA","institution_ids":["https://openalex.org/I183934855"]},{"raw_affiliation_string":"Genentech Inc. USA","institution_ids":["https://openalex.org/I183934855"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041427407","display_name":"Iuni Margaret Laura Trist","orcid":"https://orcid.org/0000-0003-0944-5869","observed_orcids":["https://orcid.org/0000-0003-0944-5869"]},"institutions":[{"id":"https://openalex.org/I4210148098","display_name":"Evotec (United Kingdom)","ror":"https://ror.org/04qvy9k41","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130816","https://openalex.org/I4210148098"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Iuni Margaret Laura Trist","raw_affiliation_strings":["Evotec (UK) Ltd, Milton Park, Abingdon","Evotec (UK) Ltd Milton Park Abingdon UK"],"raw_orcid":"https://orcid.org/0000-0003-0944-5869","affiliations":[{"raw_affiliation_string":"Evotec (UK) Ltd, Milton Park, Abingdon","institution_ids":["https://openalex.org/I4210148098"]},{"raw_affiliation_string":"Evotec (UK) Ltd Milton Park Abingdon UK","institution_ids":["https://openalex.org/I4210148098"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052672820","display_name":"Ruth E. Dooley","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210148098","display_name":"Evotec (United Kingdom)","ror":"https://ror.org/04qvy9k41","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130816","https://openalex.org/I4210148098"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Ruth Dooley","raw_affiliation_strings":["Evotec (UK) Ltd, Milton Park, Abingdon","Evotec (UK) Ltd Milton Park Abingdon UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Evotec (UK) Ltd, Milton Park, Abingdon","institution_ids":["https://openalex.org/I4210148098"]},{"raw_affiliation_string":"Evotec (UK) Ltd Milton Park Abingdon UK","institution_ids":["https://openalex.org/I4210148098"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5009230738","display_name":"Craig Philip Butts","orcid":"https://orcid.org/0000-0001-6678-8839","observed_orcids":["https://orcid.org/0000-0001-6678-8839"]},"institutions":[{"id":"https://openalex.org/I36234482","display_name":"University of Bristol","ror":"https://ror.org/0524sp257","country_code":"GB","type":"education","lineage":["https://openalex.org/I36234482"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Craig P. Butts","raw_affiliation_strings":["School of Chemistry, University of Bristol, UK","School of Chemistry, University of Bristol UK Craig.Butts@Bristol.ac.uk"],"raw_orcid":"https://orcid.org/0000-0001-6678-8839","affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Bristol, UK","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"School of Chemistry, University of Bristol UK Craig.Butts@Bristol.ac.uk","institution_ids":["https://openalex.org/I36234482"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5009230738"],"corresponding_institution_ids":["https://openalex.org/I36234482"],"apc_list":null,"apc_paid":null,"fwci":2.5172,"has_fulltext":true,"cited_by_count":10,"citation_normalized_percentile":{"value":0.90154833,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"16","issue":"19","first_page":"8377","last_page":"8382"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.37720000743865967,"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"}},"topics":[{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.37720000743865967,"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"}},{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.25780001282691956,"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"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.23499999940395355,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/spin-spin-coupling-constants","display_name":"spin-spin coupling constants","score":0.7409999966621399},{"id":"https://openalex.org/keywords/neural-network-model","display_name":"neural network model","score":0.6370000243186951},{"id":"https://openalex.org/keywords/generalizability","display_name":"generalizability","score":0.6600000262260437},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"computational chemistry","score":0.43299999833106995}],"concepts":[{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5625156760215759},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5124290585517883},{"id":"https://openalex.org/C66974803","wikidata":"https://www.wikidata.org/wiki/Q10359898","display_name":"Nuclear magnetic resonance spectroscopy","level":2,"score":0.4543624520301819},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4532131552696228},{"id":"https://openalex.org/C46141821","wikidata":"https://www.wikidata.org/wiki/Q209402","display_name":"Nuclear magnetic resonance","level":1,"score":0.4176103174686432},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3670088052749634},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3657364845275879},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.35736143589019775},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3483980894088745},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2254357635974884},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.18255087733268738},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07754027843475342},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1039/d4sc07858f","doi":"https://doi.org/10.1039/d4sc07858f","is_oa":true,"landing_page_url":"https://doi.org/10.1039/d4sc07858f","pdf_url":"https://pubs.rsc.org/en/content/articlepdf/2025/sc/d4sc07858f","source":{"id":"https://openalex.org/S184645833","display_name":"Chemical Science","issn_l":"2041-6520","issn":["2041-6520","2041-6539"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-3","ki-jl-2","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Science","raw_type":"journal-article"},{"id":"pmid:40225174","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40225174","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,"listed_in":[],"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":"Chemical science","raw_type":"Journal Article"},{"id":"pmh:oai:research-information.bris.ac.uk:openaire/1fbf2a8f-8713-4a9b-8aaa-99fd4913a653","doi":null,"is_oa":true,"landing_page_url":"https://research-information.bris.ac.uk/en/publications/1fbf2a8f-8713-4a9b-8aaa-99fd4913a653","pdf_url":null,"source":{"id":"https://openalex.org/S7407055359","display_name":"Explore Bristol Research","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Yiu, C, Honor\u00e9, B, Gerrard, W, Napolitano-Farina, J, Russell, D, Trist, I M L, Dooley, R & Butts, C P 2025, 'IMPRESSION generation 2 - accurate, fast and generalised neural network model for predicting NMR parameters in place of DFT.', Chemical Science, vol. 16, no. 19, pp. 8377-8382. https://doi.org/10.1039/D4SC07858F","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pubmedcentral.nih.gov:11983320","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11983320","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":"Chem Sci","raw_type":"Text"},{"id":"pmh:oai:research-information.bris.ac.uk:openaire_cris_publications/1fbf2a8f-8713-4a9b-8aaa-99fd4913a653","doi":null,"is_oa":true,"landing_page_url":"https://hdl.handle.net/1983/1fbf2a8f-8713-4a9b-8aaa-99fd4913a653","pdf_url":null,"source":{"id":"https://openalex.org/S4306400895","display_name":"Bristol Research (University of Bristol)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I36234482","host_organization_name":"University of Bristol","host_organization_lineage":["https://openalex.org/I36234482"],"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":"Yiu, C, Honor\u00e9, B, Gerrard, W, Napolitano-Farina, J, Russell, D, Trist, I M L, Dooley, R & Butts, C P 2025, 'IMPRESSION generation 2 - accurate, fast and generalised neural network model for predicting NMR parameters in place of DFT.', Chemical Science, vol. 16, no. 19, pp. 8377-8382. https://doi.org/10.1039/D4SC07858F","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1039/d4sc07858f","doi":"https://doi.org/10.1039/d4sc07858f","is_oa":true,"landing_page_url":"https://doi.org/10.1039/d4sc07858f","pdf_url":"https://pubs.rsc.org/en/content/articlepdf/2025/sc/d4sc07858f","source":{"id":"https://openalex.org/S184645833","display_name":"Chemical Science","issn_l":"2041-6520","issn":["2041-6520","2041-6539"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-3","ki-jl-2","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Science","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4408993583.pdf","grobid_xml":"https://content.openalex.org/works/W4408993583.grobid-xml"},"referenced_works_count":35,"referenced_works":["https://openalex.org/W53123824","https://openalex.org/W1598991227","https://openalex.org/W1971275758","https://openalex.org/W1975708211","https://openalex.org/W1989696154","https://openalex.org/W1990304282","https://openalex.org/W1999440281","https://openalex.org/W2000798385","https://openalex.org/W2013228609","https://openalex.org/W2053701172","https://openalex.org/W2058151515","https://openalex.org/W2074054277","https://openalex.org/W2077186666","https://openalex.org/W2082917109","https://openalex.org/W2154326173","https://openalex.org/W2155478691","https://openalex.org/W2345631520","https://openalex.org/W2431218509","https://openalex.org/W2515527150","https://openalex.org/W2565846235","https://openalex.org/W2737422248","https://openalex.org/W2805461540","https://openalex.org/W2911997094","https://openalex.org/W2940015867","https://openalex.org/W2940933004","https://openalex.org/W2959837903","https://openalex.org/W2991496851","https://openalex.org/W3048853375","https://openalex.org/W3049401929","https://openalex.org/W3189795580","https://openalex.org/W3195983634","https://openalex.org/W4226067915","https://openalex.org/W4290744280","https://openalex.org/W4297003420","https://openalex.org/W4388455891"],"related_works":["https://openalex.org/W2359497114","https://openalex.org/W1984585790","https://openalex.org/W2056056184","https://openalex.org/W1483156797","https://openalex.org/W2035075384","https://openalex.org/W2292146963","https://openalex.org/W4400700687","https://openalex.org/W2029357468","https://openalex.org/W3200782958","https://openalex.org/W2418511525"],"abstract_inverted_index":{"scalar":[0],"coupling":[1],"constants)":[2],"and,":[3],"critically,":[4],"it":[5,71],"also":[6],"demonstrates":[7],"generalisability":[8],"when":[9],"tested":[10],"against":[11],"molecules":[12],"from":[13,46],"sources":[14],"that":[15,49,70],"are":[16,43],"completely":[17],"independent":[18],"of":[19,64,89],"its":[20,90],"own":[21],"training":[22,91],"data.":[23,92],"When":[24],"compared":[25],"to":[26,67,75],"experimental":[27],"NMR":[28,82],"data":[29],"for":[30,79],"\u223c5000":[31],"compounds,":[32],"IMPRESSION-G2":[33,65],"gives":[34],"results":[35,48],"in":[36],"minutes":[37],"on":[38,52],"a":[39,53],"standard":[40],"laptop":[41],"which":[42],"almost":[44],"indistinguishable":[45],"DFT":[47,78],"took":[50],"days":[51],"large":[54],"scale":[55],"High":[56],"Performance":[57],"Computing":[58],"system.":[59],"This":[60],"accuracy":[61],"and":[62],"speed":[63],"coupled":[66],"GFN-xTB":[68],"shows":[69],"can":[72],"be":[73],"used":[74],"simply":[76],"replace":[77],"predicting":[80],"3D-aware":[81],"parameters":[83],"inside":[84],"the":[85],"wide":[86],"chemical":[87],"space":[88]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":6}],"updated_date":"2026-10-09T09:14:12.587421","created_date":"2025-10-10T00:00:00"}
