{"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":{"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":null,"is_accepted":false,"is_published":false},"type":"article","type_crossref":"journal-article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"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"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, 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"],"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"]}]},{"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":null},"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":["National Centre of Competence in Research (NCCR) Catalysis, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Lausanne, Switzerland"],"affiliations":[{"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"]}]}],"institution_assertions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5001029093"],"corresponding_institution_ids":["https://openalex.org/I241749"],"apc_list":{"value":9750,"currency":"EUR","value_usd":11690,"provenance":"doaj"},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Methods in Drug Discovery","score":0.9999,"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 Methods in Drug Discovery","score":0.9999,"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":"Accelerating Materials Innovation through Informatics","score":0.9986,"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":"Principles and Applications of Green Chemistry","score":0.9906,"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/computational-chemistry","display_name":"Computational Chemistry","score":0.673765},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"Molecular Docking","score":0.658798},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine Learning","score":0.64163},{"id":"https://openalex.org/keywords/solvent-selection","display_name":"Solvent Selection","score":0.638191},{"id":"https://openalex.org/keywords/materials-discovery","display_name":"Materials Discovery","score":0.636816},{"id":"https://openalex.org/keywords/generative-design","display_name":"Generative Design","score":0.49822497}],"concepts":[{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.6874667},{"id":"https://openalex.org/C184408114","wikidata":"https://www.wikidata.org/wiki/Q1502022","display_name":"Generative Design","level":3,"score":0.49822497},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.47967386},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2877254},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.20717669},{"id":"https://openalex.org/C21547014","wikidata":"https://www.wikidata.org/wiki/Q1423657","display_name":"Operations management","level":1,"score":0.078999996},{"id":"https://openalex.org/C176217482","wikidata":"https://www.wikidata.org/wiki/Q860554","display_name":"Metric (unit)","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"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":null,"is_accepted":false,"is_published":false}],"best_oa_location":null,"sustainable_development_goals":[],"grants":[],"datasets":[],"versions":[],"referenced_works_count":110,"referenced_works":["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/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/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/W2971690404","https://openalex.org/W2985931096","https://openalex.org/W2989615256","https://openalex.org/W2998571806","https://openalex.org/W3006781192","https://openalex.org/W3010145447","https://openalex.org/W3011847211","https://openalex.org/W3016077459","https://openalex.org/W3016722055","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/W3123775255","https://openalex.org/W3127493072","https://openalex.org/W3174777205","https://openalex.org/W3177828909","https://openalex.org/W3195018986","https://openalex.org/W3198869316","https://openalex.org/W3205590463","https://openalex.org/W3209764902","https://openalex.org/W3209790821","https://openalex.org/W3212543990","https://openalex.org/W3213354351","https://openalex.org/W3216788064","https://openalex.org/W330953206","https://openalex.org/W4200233821","https://openalex.org/W4220999877","https://openalex.org/W4224218893","https://openalex.org/W4225531954","https://openalex.org/W4248107770","https://openalex.org/W4281619372","https://openalex.org/W4283270512","https://openalex.org/W4291784178","https://openalex.org/W4306728530","https://openalex.org/W4306754767","https://openalex.org/W4309047034","https://openalex.org/W4309933669","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/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/W4392469352","https://openalex.org/W4392504960","https://openalex.org/W4392653998","https://openalex.org/W4393071320","https://openalex.org/W4393097303","https://openalex.org/W4393181728","https://openalex.org/W4394718179","https://openalex.org/W4394994059"],"related_works":["https://openalex.org/W775311126","https://openalex.org/W4391334978","https://openalex.org/W4312566723","https://openalex.org/W4301024388","https://openalex.org/W4300030714","https://openalex.org/W3185513875","https://openalex.org/W2948893645","https://openalex.org/W2489288131","https://openalex.org/W178986308","https://openalex.org/W1517876498"],"abstract_inverted_index":null,"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W4399781535","counts_by_year":[{"year":2024,"cited_by_count":6}],"updated_date":"2024-11-02T04:07:20.317642","created_date":"2024-06-19"}
