{"id":"https://openalex.org/W7220937369","doi":"https://doi.org/10.64898/2026.10.01.755933","title":"Synthesis-aware generative design in trillion-scale chemical spaces for automated drug discovery","display_name":"Synthesis-aware generative design in trillion-scale chemical spaces for automated drug discovery","publication_year":2026,"publication_date":"2026-10-08","ids":{"openalex":"https://openalex.org/W7220937369","doi":"https://doi.org/10.64898/2026.10.01.755933"},"language":"en","primary_location":{"id":"doi:10.64898/2026.10.01.755933","doi":"https://doi.org/10.64898/2026.10.01.755933","is_oa":true,"landing_page_url":"https://doi.org/10.64898/2026.10.01.755933","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2026/10/07/2026.10.01.755933.full.pdf","source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"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":"bioRxiv","raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.biorxiv.org/content/biorxiv/early/2026/10/07/2026.10.01.755933.full.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5078801521","display_name":"Seonghwan Seo","orcid":"https://orcid.org/0000-0002-4090-7825","observed_orcids":["https://orcid.org/0000-0002-4090-7825"]},"institutions":[{"id":"https://openalex.org/I157485424","display_name":"Korea Advanced Institute of Science and Technology","ror":"https://ror.org/05apxxy63","country_code":"KR","type":"education","lineage":["https://openalex.org/I157485424"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Seonghwan Seo","raw_affiliation_strings":["Department of Chemistry, KAIST, Daejeon, Republic of Korea"],"raw_orcid":"https://orcid.org/0000-0002-4090-7825","affiliations":[{"raw_affiliation_string":"Department of Chemistry, KAIST, Daejeon, Republic of Korea","institution_ids":["https://openalex.org/I157485424"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090885441","display_name":"Yulseung Sung","orcid":"https://orcid.org/0000-0002-9933-3758","observed_orcids":["https://orcid.org/0000-0002-9933-3758"]},"institutions":[{"id":"https://openalex.org/I193775966","display_name":"Yonsei University","ror":"https://ror.org/01wjejq96","country_code":"KR","type":"education","lineage":["https://openalex.org/I193775966"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Yulseung Sung","raw_affiliation_strings":["Yonsei Institute of Pharmaceutical Sciences, College of Pharmacy, Yonsei University, Incheon, Republic of Korea"],"raw_orcid":"https://orcid.org/0000-0002-9933-3758","affiliations":[{"raw_affiliation_string":"Yonsei Institute of Pharmaceutical Sciences, College of Pharmacy, Yonsei University, Incheon, Republic of Korea","institution_ids":["https://openalex.org/I193775966"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007223243","display_name":"Sang-Yeon Hwang","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sang-Yeon Hwang","raw_affiliation_strings":["HITS Inc., Seoul, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"HITS Inc., Seoul, Republic of Korea","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138860953","display_name":"Mincheol Kang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I193775966","display_name":"Yonsei University","ror":"https://ror.org/01wjejq96","country_code":"KR","type":"education","lineage":["https://openalex.org/I193775966"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Mincheol Kang","raw_affiliation_strings":["Yonsei Institute of Pharmaceutical Sciences, College of Pharmacy, Yonsei University, Incheon, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Yonsei Institute of Pharmaceutical Sciences, College of Pharmacy, Yonsei University, Incheon, Republic of Korea","institution_ids":["https://openalex.org/I193775966"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070219954","display_name":"JoonSeong Lee","orcid":"https://orcid.org/0000-0002-9366-9832","observed_orcids":["https://orcid.org/0000-0002-9366-9832"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Joonseong Lee","raw_affiliation_strings":["HITS Inc., Seoul, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"HITS Inc., Seoul, Republic of Korea","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022858578","display_name":"Samuele Bordi","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Samuele Bordi","raw_affiliation_strings":["eMolecules Inc., Kemptthal, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"eMolecules Inc., Kemptthal, Switzerland","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070640147","display_name":"Luka Ragu\u017e","orcid":"https://orcid.org/0000-0001-5383-3012","observed_orcids":["https://orcid.org/0000-0001-5383-3012"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Luka Ragu\u017e","raw_affiliation_strings":["eMolecules Inc., Kemptthal, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"eMolecules Inc., Kemptthal, Switzerland","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113872379","display_name":"Jihye Choi","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jihye Choi","raw_affiliation_strings":["HITS Inc., Seoul, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"HITS Inc., Seoul, Republic of Korea","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5157975200","display_name":"Daniil Melnichenko","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Daniil Melnichenko","raw_affiliation_strings":["HITS Inc., Seoul, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"HITS Inc., Seoul, Republic of Korea","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034765579","display_name":"Wan Namkung","orcid":"https://orcid.org/0000-0002-1480-7433","observed_orcids":["https://orcid.org/0000-0002-1480-7433"]},"institutions":[{"id":"https://openalex.org/I193775966","display_name":"Yonsei University","ror":"https://ror.org/01wjejq96","country_code":"KR","type":"education","lineage":["https://openalex.org/I193775966"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Wan Namkung","raw_affiliation_strings":["Yonsei Institute of Pharmaceutical Sciences, College of Pharmacy, Yonsei University, Incheon, Republic of Korea"],"raw_orcid":"https://orcid.org/0000-0002-1480-7433","affiliations":[{"raw_affiliation_string":"Yonsei Institute of Pharmaceutical Sciences, College of Pharmacy, Yonsei University, Incheon, Republic of Korea","institution_ids":["https://openalex.org/I193775966"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053934058","display_name":"Sehan Lee","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sehan Lee","raw_affiliation_strings":["HITS Inc., Seoul, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"HITS Inc., Seoul, Republic of Korea","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011252820","display_name":"Jaechang Lim","orcid":"https://orcid.org/0000-0001-7342-4283","observed_orcids":["https://orcid.org/0000-0001-7342-4283"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jaechang Lim","raw_affiliation_strings":["HITS Inc., Seoul, Republic of Korea"],"raw_orcid":"https://orcid.org/0000-0001-7342-4283","affiliations":[{"raw_affiliation_string":"HITS Inc., Seoul, Republic of Korea","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017384748","display_name":"Benedikt M. Wanner","orcid":"https://orcid.org/0000-0002-3524-1053","observed_orcids":["https://orcid.org/0000-0002-3524-1053"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Benedikt M. Wanner","raw_affiliation_strings":["eMolecules Inc., Kemptthal, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"eMolecules Inc., Kemptthal, Switzerland","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152125119","display_name":"Jung Min Han","orcid":"https://orcid.org/0000-0003-3372-7575","observed_orcids":["https://orcid.org/0000-0003-3372-7575"]},"institutions":[{"id":"https://openalex.org/I193775966","display_name":"Yonsei University","ror":"https://ror.org/01wjejq96","country_code":"KR","type":"education","lineage":["https://openalex.org/I193775966"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jung Min Han","raw_affiliation_strings":["Yonsei Institute of Pharmaceutical Sciences, College of Pharmacy, Yonsei University, Incheon, Republic of Korea"],"raw_orcid":"https://orcid.org/0000-0003-3372-7575","affiliations":[{"raw_affiliation_string":"Yonsei Institute of Pharmaceutical Sciences, College of Pharmacy, Yonsei University, Incheon, Republic of Korea","institution_ids":["https://openalex.org/I193775966"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5157931246","display_name":"Woo Youn Kim","orcid":"https://orcid.org/0000-0001-7152-2111","observed_orcids":["https://orcid.org/0000-0001-7152-2111"]},"institutions":[{"id":"https://openalex.org/I157485424","display_name":"Korea Advanced Institute of Science and Technology","ror":"https://ror.org/05apxxy63","country_code":"KR","type":"education","lineage":["https://openalex.org/I157485424"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Woo Youn Kim","raw_affiliation_strings":["Department of Chemistry, KAIST, Daejeon, Republic of Korea","HITS Inc., Seoul, Republic of Korea","InnoCORE AI-CRED Institute, KAIST, Daejeon, Republic of Korea","Kim Jaechul Graduate School of Artificial Intelligence, KAIST, Daejeon, Republic of Korea"],"raw_orcid":"https://orcid.org/0000-0001-7152-2111","affiliations":[{"raw_affiliation_string":"Department of Chemistry, KAIST, Daejeon, Republic of Korea","institution_ids":["https://openalex.org/I157485424"]},{"raw_affiliation_string":"HITS Inc., Seoul, Republic of Korea","institution_ids":[]},{"raw_affiliation_string":"InnoCORE AI-CRED Institute, KAIST, Daejeon, Republic of Korea","institution_ids":["https://openalex.org/I157485424"]},{"raw_affiliation_string":"Kim Jaechul Graduate School of Artificial Intelligence, KAIST, Daejeon, Republic of Korea","institution_ids":["https://openalex.org/I157485424"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5157931246"],"corresponding_institution_ids":["https://openalex.org/I157485424"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.0003000000142492354,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.0003000000142492354,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/generative-molecular-design","display_name":"generative molecular design","score":0.9259999990463257},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.6650000214576721},{"id":"https://openalex.org/keywords/automated-synthesis","display_name":"automated synthesis","score":0.6340000033378601},{"id":"https://openalex.org/keywords/slc1a5","display_name":"SLC1A5","score":0.8069999814033508}],"concepts":[{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.7915999889373779},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7397000193595886},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5565999746322632},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.47049999237060547},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.46790000796318054},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.3896999955177307},{"id":"https://openalex.org/C184408114","wikidata":"https://www.wikidata.org/wiki/Q1502022","display_name":"Generative Design","level":3,"score":0.3652999997138977},{"id":"https://openalex.org/C113843644","wikidata":"https://www.wikidata.org/wiki/Q901882","display_name":"Interface (matter)","level":4,"score":0.3483000099658966},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3402000069618225},{"id":"https://openalex.org/C489000","wikidata":"https://www.wikidata.org/wiki/Q747385","display_name":"Data flow diagram","level":2,"score":0.33340001106262207},{"id":"https://openalex.org/C81147070","wikidata":"https://www.wikidata.org/wiki/Q1172449","display_name":"Encapsulation (networking)","level":2,"score":0.3057999908924103},{"id":"https://openalex.org/C2778648169","wikidata":"https://www.wikidata.org/wiki/Q967768","display_name":"Compatibility (geochemistry)","level":2,"score":0.30570000410079956},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.2980000078678131},{"id":"https://openalex.org/C115901376","wikidata":"https://www.wikidata.org/wiki/Q184199","display_name":"Automation","level":2,"score":0.2881999909877777},{"id":"https://openalex.org/C125411270","wikidata":"https://www.wikidata.org/wiki/Q18653","display_name":"Encoding (memory)","level":2,"score":0.2872999906539917},{"id":"https://openalex.org/C107457646","wikidata":"https://www.wikidata.org/wiki/Q207434","display_name":"Human\u2013computer interaction","level":1,"score":0.27129998803138733},{"id":"https://openalex.org/C89505385","wikidata":"https://www.wikidata.org/wiki/Q47146","display_name":"User interface","level":2,"score":0.2705000042915344},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.2702000141143799},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.259799987077713},{"id":"https://openalex.org/C160920958","wikidata":"https://www.wikidata.org/wiki/Q7662746","display_name":"Synthetic data","level":2,"score":0.25110000371932983}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.64898/2026.10.01.755933","doi":"https://doi.org/10.64898/2026.10.01.755933","is_oa":true,"landing_page_url":"https://doi.org/10.64898/2026.10.01.755933","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2026/10/07/2026.10.01.755933.full.pdf","source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"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":"bioRxiv","raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.64898/2026.10.01.755933","doi":"https://doi.org/10.64898/2026.10.01.755933","is_oa":true,"landing_page_url":"https://doi.org/10.64898/2026.10.01.755933","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2026/10/07/2026.10.01.755933.full.pdf","source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"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":"bioRxiv","raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1371859516","display_name":null,"funder_award_id":"RS-2025-18362970","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"},{"id":"https://openalex.org/G1982020757","display_name":null,"funder_award_id":"RS-2023-00257479","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"},{"id":"https://openalex.org/G2113551760","display_name":null,"funder_award_id":"RS-2026-25510253","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"},{"id":"https://openalex.org/G3553684906","display_name":null,"funder_award_id":"RS-2023-00257479","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G3812690899","display_name":null,"funder_award_id":"RS-2023","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G450488774","display_name":null,"funder_award_id":"NRF\u20102023R1A2C2004376","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G464488749","display_name":null,"funder_award_id":"NRF-2023R1A2C2004376","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"},{"id":"https://openalex.org/G5334485699","display_name":null,"funder_award_id":"RS-2025\u201318362970","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G6120588407","display_name":null,"funder_award_id":"N10260004","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"},{"id":"https://openalex.org/G825237339","display_name":null,"funder_award_id":"N10260004","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G8637538131","display_name":null,"funder_award_id":"RS-2025-00573098","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"},{"id":"https://openalex.org/G9000369447","display_name":null,"funder_award_id":"RS-2026-25510253","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"}],"funders":[{"id":"https://openalex.org/F4320318846","display_name":"Yuhan","ror":"https://ror.org/00bv1jr75"},{"id":"https://openalex.org/F4320322120","display_name":"National Research Foundation of Korea","ror":"https://ror.org/013aysd81"},{"id":"https://openalex.org/F4320328359","display_name":"Ministry of Science and ICT, South Korea","ror":"https://ror.org/01wpjm123"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7220937369.pdf","grobid_xml":"https://content.openalex.org/works/W7220937369.grobid-xml"},"referenced_works_count":17,"referenced_works":["https://openalex.org/W2912171584","https://openalex.org/W2971690404","https://openalex.org/W3205976514","https://openalex.org/W4210617107","https://openalex.org/W4313456179","https://openalex.org/W4367049415","https://openalex.org/W4382812515","https://openalex.org/W4385490607","https://openalex.org/W4389636080","https://openalex.org/W4392596618","https://openalex.org/W4393097303","https://openalex.org/W4404051067","https://openalex.org/W4406034631","https://openalex.org/W4411463597","https://openalex.org/W4413901130","https://openalex.org/W4414742601","https://openalex.org/W4415508451"],"related_works":["https://openalex.org/W7164121953","https://openalex.org/W4414857975","https://openalex.org/W6948182031","https://openalex.org/W4403920371","https://openalex.org/W7160668730","https://openalex.org/W4401519861","https://openalex.org/W4233344139","https://openalex.org/W7213398306","https://openalex.org/W7115930231","https://openalex.org/W7151391523"],"abstract_inverted_index":{"Abstract":[0],"Autonomous":[1],"drug":[2,119],"discovery":[3],"via":[4],"generative":[5,44,61],"molecular":[6],"design":[7,49],"is":[8],"critically":[9],"bottlenecked":[10],"by":[11],"the":[12,64],"production":[13],"of":[14],"chemically":[15],"intractable":[16],"structures.":[17],"Multi-trillion-scale":[18],"make-on-demand":[19],"libraries":[20],"guarantee":[21],"synthetic":[22],"feasibility,":[23],"but":[24],"conventional":[25],"virtual":[26],"screening":[27],"cannot":[28],"efficiently":[29],"navigate":[30,72],"these":[31],"vast":[32],"spaces":[33],"or":[34],"address":[35],"multi-parameter":[36],"optimization.":[37],"We":[38],"introduce":[39],"Hyper":[40],"Screening":[41],"X,":[42],"a":[43,60,93,97,103],"AI":[45],"framework":[46,65],"integrating":[47],"structure-based":[48],"with":[50,83,92],"automated":[51,84],"synthesis":[52,99],"hardware.":[53],"By":[54],"encoding":[55],"deterministic":[56],"reaction":[57],"logic":[58],"in":[59],"flow":[62],"network,":[63],"evaluates":[66],"only":[67],"10":[68],"million":[69],"candidates":[70],"to":[71],"an":[73,89],"11-trillion-compound":[74],"space,":[75],"jointly":[76],"optimizing":[77],"physicochemical":[78],"properties":[79],"while":[80],"ensuring":[81],"compatibility":[82],"synthesis.":[85],"Prospective":[86],"validation":[87],"against":[88],"SLC1A5":[90],"variant":[91],"cryptic":[94],"interface":[95],"yielded":[96],"96%":[98],"success":[100],"rate":[101],"and":[102],"50%":[104],"functional":[105],"hit":[106],"rate,":[107],"identifying":[108],"two":[109],"first-in-class":[110],"lead":[111],"compounds.":[112],"This":[113],"synthesis-aware":[114],"strategy":[115],"advances":[116],"autonomous,":[117],"closed-loop":[118],"discovery.":[120]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-10-09T00:00:00"}
