{"id":"https://openalex.org/W4399781535","doi":"https://doi.org/10.1038/s42256-024-00843-5","title":"Machine learning-aided generative molecular design","display_name":"Machine learning-aided generative molecular design","publication_year":2024,"publication_date":"2024-06-18","ids":{"openalex":"https://openalex.org/W4399781535","doi":"https://doi.org/10.1038/s42256-024-00843-5"},"language":"en","primary_location":{"id":"doi:10.1038/s42256-024-00843-5","is_oa":false,"landing_page_url":"https://doi.org/10.1038/s42256-024-00843-5","pdf_url":null,"source":{"id":"https://openalex.org/S2912241403","display_name":"Nature Machine Intelligence","issn_l":"2522-5839","issn":["2522-5839"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Machine Intelligence","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://infoscience.epfl.ch/handle/20.500.14299/209100","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5006709853","display_name":"Yuanqi Du","orcid":"https://orcid.org/0000-0003-2988-0374"},"institutions":[{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yuanqi Du","raw_affiliation_strings":["Department of Computer Science, Cornell University, Ithaca, NY, USA"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Cornell University, Ithaca, NY, USA","institution_ids":["https://openalex.org/I205783295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011274100","display_name":"Arian R. Jamasb","orcid":"https://orcid.org/0000-0002-6727-7579"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Arian R. Jamasb","raw_affiliation_strings":["Department of Biochemistry, University of Cambridge, Cambridge, UK","Department of Computer Science and Technology, University of Cambridge, Cambridge, UK"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Department of Computer Science and Technology, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001500896","display_name":"Jeff Guo","orcid":"https://orcid.org/0000-0002-4633-3199"},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Jeff Guo","raw_affiliation_strings":["Laboratory of Artificial Chemical Intelligence (LIAC), Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Lausanne, Switzerland","National Centre of Competence in Research (NCCR) Catalysis, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Lausanne, Switzerland"],"affiliations":[{"raw_affiliation_string":"Laboratory of Artificial Chemical Intelligence (LIAC), Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Lausanne, Switzerland","institution_ids":["https://openalex.org/I5124864"]},{"raw_affiliation_string":"National Centre of Competence in Research (NCCR) Catalysis, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Lausanne, Switzerland","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003226543","display_name":"Tianfan Fu","orcid":"https://orcid.org/0000-0002-5574-2541"},"institutions":[{"id":"https://openalex.org/I165799507","display_name":"Rensselaer Polytechnic Institute","ror":"https://ror.org/01rtyzb94","country_code":"US","type":"education","lineage":["https://openalex.org/I165799507"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tianfan Fu","raw_affiliation_strings":["Rensselaer Polytechnic Institute, Troy, NY, USA"],"affiliations":[{"raw_affiliation_string":"Rensselaer Polytechnic Institute, Troy, NY, USA","institution_ids":["https://openalex.org/I165799507"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047386130","display_name":"Charles B. Harris","orcid":"https://orcid.org/0009-0003-5897-0704"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Charles Harris","raw_affiliation_strings":["Department of Computer Science and Technology, University of Cambridge, Cambridge, UK"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Technology, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054001148","display_name":"Yingheng Wang","orcid":"https://orcid.org/0000-0002-4828-4757"},"institutions":[{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yingheng Wang","raw_affiliation_strings":["Department of Computer Science, Cornell University, Ithaca, NY, USA"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Cornell University, Ithaca, NY, USA","institution_ids":["https://openalex.org/I205783295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029457626","display_name":"Chenru Duan","orcid":"https://orcid.org/0000-0003-2592-4237"},"institutions":[{"id":"https://openalex.org/I1290206253","display_name":"Microsoft (United States)","ror":"https://ror.org/00d0nc645","country_code":"US","type":"company","lineage":["https://openalex.org/I1290206253"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chenru Duan","raw_affiliation_strings":["Microsoft Quantum, Redmond, WA, USA"],"affiliations":[{"raw_affiliation_string":"Microsoft Quantum, Redmond, WA, USA","institution_ids":["https://openalex.org/I1290206253"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056748708","display_name":"P\u00edetro Li\u00f3","orcid":"https://orcid.org/0000-0002-0540-5053"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Pietro Li\u00f2","raw_affiliation_strings":["Department of Computer Science and Technology, University of Cambridge, Cambridge, UK"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Technology, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028051805","display_name":"Philippe Schwaller","orcid":"https://orcid.org/0000-0003-3046-6576"},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Philippe Schwaller","raw_affiliation_strings":["Laboratory of Artificial Chemical Intelligence (LIAC), Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Lausanne, Switzerland","National Centre of Competence in Research (NCCR) Catalysis, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Lausanne, Switzerland"],"affiliations":[{"raw_affiliation_string":"Laboratory of Artificial Chemical Intelligence (LIAC), Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Lausanne, Switzerland","institution_ids":["https://openalex.org/I5124864"]},{"raw_affiliation_string":"National Centre of Competence in Research (NCCR) Catalysis, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Lausanne, Switzerland","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001029093","display_name":"Tom L. Blundell","orcid":"https://orcid.org/0000-0002-2708-8992"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Tom L. Blundell","raw_affiliation_strings":["Heart and Lung Research Institute, University of Cambridge, Cambridge, UK"],"affiliations":[{"raw_affiliation_string":"Heart and Lung Research Institute, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5001029093"],"corresponding_institution_ids":["https://openalex.org/I241749"],"apc_list":{"value":9750,"currency":"EUR","value_usd":11690},"apc_paid":null,"fwci":43.4463,"has_fulltext":false,"cited_by_count":121,"citation_normalized_percentile":{"value":0.99912946,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"6","issue":"6","first_page":"589","last_page":"604"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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":0.9986000061035156,"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/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9905999898910522,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.6874666810035706},{"id":"https://openalex.org/keywords/generative-design","display_name":"Generative Design","score":0.49822497367858887},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4796738624572754},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.28772538900375366},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.20717668533325195},{"id":"https://openalex.org/keywords/operations-management","display_name":"Operations management","score":0.07899999618530273}],"concepts":[{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.6874666810035706},{"id":"https://openalex.org/C184408114","wikidata":"https://www.wikidata.org/wiki/Q1502022","display_name":"Generative Design","level":3,"score":0.49822497367858887},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4796738624572754},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.28772538900375366},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.20717668533325195},{"id":"https://openalex.org/C21547014","wikidata":"https://www.wikidata.org/wiki/Q1423657","display_name":"Operations management","level":1,"score":0.07899999618530273},{"id":"https://openalex.org/C176217482","wikidata":"https://www.wikidata.org/wiki/Q860554","display_name":"Metric (unit)","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1038/s42256-024-00843-5","is_oa":false,"landing_page_url":"https://doi.org/10.1038/s42256-024-00843-5","pdf_url":null,"source":{"id":"https://openalex.org/S2912241403","display_name":"Nature Machine Intelligence","issn_l":"2522-5839","issn":["2522-5839"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Machine Intelligence","raw_type":"journal-article"},{"id":"pmh:oai:infoscience.epfl.ch:311986","is_oa":true,"landing_page_url":"https://infoscience.epfl.ch/handle/20.500.14299/209100","pdf_url":null,"source":{"id":"https://openalex.org/S4306400487","display_name":"Infoscience (Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne)","issn_l":null,"issn":null,"is_oa":true,"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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"WoS","raw_type":"review"}],"best_oa_location":{"id":"pmh:oai:infoscience.epfl.ch:311986","is_oa":true,"landing_page_url":"https://infoscience.epfl.ch/handle/20.500.14299/209100","pdf_url":null,"source":{"id":"https://openalex.org/S4306400487","display_name":"Infoscience (Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne)","issn_l":null,"issn":null,"is_oa":true,"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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"WoS","raw_type":"review"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":132,"referenced_works":["https://openalex.org/W330953206","https://openalex.org/W1974229648","https://openalex.org/W1975147762","https://openalex.org/W1975447903","https://openalex.org/W1985588649","https://openalex.org/W1985953075","https://openalex.org/W2017254234","https://openalex.org/W2028279608","https://openalex.org/W2034549041","https://openalex.org/W2052933929","https://openalex.org/W2076498053","https://openalex.org/W2096541451","https://openalex.org/W2102479939","https://openalex.org/W2118290365","https://openalex.org/W2141528038","https://openalex.org/W2160592148","https://openalex.org/W2162011385","https://openalex.org/W2173347944","https://openalex.org/W2343821734","https://openalex.org/W2502670554","https://openalex.org/W2529996553","https://openalex.org/W2530887700","https://openalex.org/W2567534979","https://openalex.org/W2578240541","https://openalex.org/W2610148085","https://openalex.org/W2747592475","https://openalex.org/W2763220183","https://openalex.org/W2769756736","https://openalex.org/W2773987374","https://openalex.org/W2783658781","https://openalex.org/W2784270883","https://openalex.org/W2793945656","https://openalex.org/W2806632614","https://openalex.org/W2808478388","https://openalex.org/W2891868449","https://openalex.org/W2897337442","https://openalex.org/W2900694120","https://openalex.org/W2912171584","https://openalex.org/W2914542247","https://openalex.org/W2947423323","https://openalex.org/W2971690404","https://openalex.org/W2985931096","https://openalex.org/W2989615256","https://openalex.org/W2994860160","https://openalex.org/W2998571806","https://openalex.org/W3006781192","https://openalex.org/W3009321976","https://openalex.org/W3010145447","https://openalex.org/W3011847211","https://openalex.org/W3016077459","https://openalex.org/W3016722055","https://openalex.org/W3019734328","https://openalex.org/W3022153309","https://openalex.org/W3024423177","https://openalex.org/W3030402150","https://openalex.org/W3045928028","https://openalex.org/W3094686696","https://openalex.org/W3096418018","https://openalex.org/W3100751385","https://openalex.org/W3101155908","https://openalex.org/W3103092523","https://openalex.org/W3108822599","https://openalex.org/W3112858573","https://openalex.org/W3116865743","https://openalex.org/W3120715532","https://openalex.org/W3123775255","https://openalex.org/W3127493072","https://openalex.org/W3172000897","https://openalex.org/W3174777205","https://openalex.org/W3174976929","https://openalex.org/W3177828909","https://openalex.org/W3195018986","https://openalex.org/W3198869316","https://openalex.org/W3200691852","https://openalex.org/W3205590463","https://openalex.org/W3209764902","https://openalex.org/W3209790821","https://openalex.org/W3213354351","https://openalex.org/W3216788064","https://openalex.org/W4200233821","https://openalex.org/W4220999877","https://openalex.org/W4221149941","https://openalex.org/W4224218893","https://openalex.org/W4225531954","https://openalex.org/W4248107770","https://openalex.org/W4281619372","https://openalex.org/W4281795839","https://openalex.org/W4283270512","https://openalex.org/W4289436753","https://openalex.org/W4291784178","https://openalex.org/W4298185360","https://openalex.org/W4301430631","https://openalex.org/W4306728530","https://openalex.org/W4306754767","https://openalex.org/W4307416138","https://openalex.org/W4309933669","https://openalex.org/W4312933868","https://openalex.org/W4313531575","https://openalex.org/W4313703391","https://openalex.org/W4313880353","https://openalex.org/W4318912574","https://openalex.org/W4319164354","https://openalex.org/W4319458186","https://openalex.org/W4362716857","https://openalex.org/W4367040840","https://openalex.org/W4367677280","https://openalex.org/W4378501666","https://openalex.org/W4378802816","https://openalex.org/W4383957026","https://openalex.org/W4384007461","https://openalex.org/W4384831976","https://openalex.org/W4385684148","https://openalex.org/W4388049002","https://openalex.org/W4388626060","https://openalex.org/W4389696354","https://openalex.org/W4390671573","https://openalex.org/W4390771096","https://openalex.org/W4391133512","https://openalex.org/W4391138303","https://openalex.org/W4391660409","https://openalex.org/W4391833559","https://openalex.org/W4392469352","https://openalex.org/W4392504960","https://openalex.org/W4392596618","https://openalex.org/W4392653998","https://openalex.org/W4392659516","https://openalex.org/W4393071320","https://openalex.org/W4393097303","https://openalex.org/W4393181728","https://openalex.org/W4394718179","https://openalex.org/W4394994059","https://openalex.org/W6778883912"],"related_works":["https://openalex.org/W4301024388","https://openalex.org/W4391334978","https://openalex.org/W775311126","https://openalex.org/W1517876498","https://openalex.org/W4300030714","https://openalex.org/W2489288131","https://openalex.org/W3185513875","https://openalex.org/W2948893645","https://openalex.org/W178986308","https://openalex.org/W4312566723"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":26},{"year":2025,"cited_by_count":77},{"year":2024,"cited_by_count":18}],"updated_date":"2026-04-02T15:55:50.835912","created_date":"2025-10-10T00:00:00"}