{"id":"https://openalex.org/W4412877052","doi":"https://doi.org/10.1145/3711896.3737227","title":"An Instructible Chemist-AI Alignment Framework for Generating Quaternary Ammonium Compound Structures","display_name":"An Instructible Chemist-AI Alignment Framework for Generating Quaternary Ammonium Compound Structures","publication_year":2025,"publication_date":"2025-08-03","ids":{"openalex":"https://openalex.org/W4412877052","doi":"https://doi.org/10.1145/3711896.3737227"},"language":"en","primary_location":{"id":"doi:10.1145/3711896.3737227","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3711896.3737227","pdf_url":"https://dl.acm.org/doi/pdf/10.1145/3711896.3737227","source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 31st ACM SIGKDD Conference on Knowledge Discovery and Data Mining V.2","raw_type":"proceedings-article"},"type":"conference-paper","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://dl.acm.org/doi/pdf/10.1145/3711896.3737227","any_repository_has_fulltext":null},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5042823677","display_name":"Bo Pan","orcid":"https://orcid.org/0009-0005-7501-7581"},"institutions":[{"id":"https://openalex.org/I150468666","display_name":"Emory University","ror":"https://ror.org/03czfpz43","country_code":"US","type":"education","lineage":["https://openalex.org/I150468666"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bo Pan","raw_affiliation_strings":["Department of Computer Science, Emory University, Atlanta, GA, USA"],"raw_orcid":"https://orcid.org/0009-0005-7501-7581","affiliations":[{"raw_affiliation_string":"Department of Computer Science, Emory University, Atlanta, GA, USA","institution_ids":["https://openalex.org/I150468666"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053958994","display_name":"Shiva Ghaemi","orcid":"https://orcid.org/0009-0007-7253-051X"},"institutions":[{"id":"https://openalex.org/I162714631","display_name":"George Mason University","ror":"https://ror.org/02jqj7156","country_code":"US","type":"education","lineage":["https://openalex.org/I162714631"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shiva Ghaemi","raw_affiliation_strings":["Department of Computer Science, George Mason University, Fairfax, VA, USA"],"raw_orcid":"https://orcid.org/0009-0007-7253-051X","affiliations":[{"raw_affiliation_string":"Department of Computer Science, George Mason University, Fairfax, VA, USA","institution_ids":["https://openalex.org/I162714631"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119175134","display_name":"Amanda J. Consylman","orcid":null},"institutions":[{"id":"https://openalex.org/I7863295","display_name":"Villanova University","ror":"https://ror.org/02g7kd627","country_code":"US","type":"education","lineage":["https://openalex.org/I7863295"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Amanda J. Consylman","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Villanova University, Villanova, PA, USA"],"raw_orcid":"https://orcid.org/0009-0005-1454-488X","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Villanova University, Villanova, PA, USA","institution_ids":["https://openalex.org/I7863295"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Zihao Zhao","orcid":"https://orcid.org/0009-0001-9741-6103"},"institutions":[{"id":"https://openalex.org/I150468666","display_name":"Emory University","ror":"https://ror.org/03czfpz43","country_code":"US","type":"education","lineage":["https://openalex.org/I150468666"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zihao Zhao","raw_affiliation_strings":["Department of Computer Science, Emory University, Atlanta, GA, USA"],"raw_orcid":"https://orcid.org/0009-0001-9741-6103","affiliations":[{"raw_affiliation_string":"Department of Computer Science, Emory University, Atlanta, GA, USA","institution_ids":["https://openalex.org/I150468666"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048047937","display_name":"Ashley Petersen","orcid":"https://orcid.org/0009-0000-9960-1487"},"institutions":[{"id":"https://openalex.org/I161318765","display_name":"University of California, Los Angeles","ror":"https://ror.org/046rm7j60","country_code":"US","type":"education","lineage":["https://openalex.org/I161318765"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ashley Petersen","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, CA, USA"],"raw_orcid":"https://orcid.org/0009-0000-9960-1487","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, CA, USA","institution_ids":["https://openalex.org/I161318765"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110622332","display_name":"Arthur S. H. Wu","orcid":null},"institutions":[{"id":"https://openalex.org/I79576946","display_name":"University of Pennsylvania","ror":"https://ror.org/00b30xv10","country_code":"US","type":"education","lineage":["https://openalex.org/I79576946"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alice Wu","raw_affiliation_strings":["Department of Chemistry, University of Pennsylvania, Philadelphia, PA, USA"],"raw_orcid":"https://orcid.org/0009-0009-1382-925X","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Pennsylvania, Philadelphia, PA, USA","institution_ids":["https://openalex.org/I79576946"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001456167","display_name":"Gi Young Chang","orcid":null},"institutions":[{"id":"https://openalex.org/I7863295","display_name":"Villanova University","ror":"https://ror.org/02g7kd627","country_code":"US","type":"education","lineage":["https://openalex.org/I7863295"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gabriel Chang","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Villanova University, Villanova, PA, USA"],"raw_orcid":"https://orcid.org/0009-0004-2221-0735","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Villanova University, Villanova, PA, USA","institution_ids":["https://openalex.org/I7863295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5115744185","display_name":"Diana McDonough","orcid":null},"institutions":[{"id":"https://openalex.org/I7863295","display_name":"Villanova University","ror":"https://ror.org/02g7kd627","country_code":"US","type":"education","lineage":["https://openalex.org/I7863295"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Diana McDonough","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Villanova University, Villanova, PA, USA"],"raw_orcid":"https://orcid.org/0009-0008-8698-5918","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Villanova University, Villanova, PA, USA","institution_ids":["https://openalex.org/I7863295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071619141","display_name":"Mark A. Forman","orcid":"https://orcid.org/0000-0001-8550-8222"},"institutions":[{"id":"https://openalex.org/I51077184","display_name":"Saint Joseph's University","ror":"https://ror.org/05q87sg56","country_code":"US","type":"education","lineage":["https://openalex.org/I51077184"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mark A. Forman","raw_affiliation_strings":["Department of Chemistry, Saint Joseph's University, Philadelphia, PA, USA"],"raw_orcid":"https://orcid.org/0000-0001-8550-8222","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Saint Joseph's University, Philadelphia, PA, USA","institution_ids":["https://openalex.org/I51077184"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5094021923","display_name":"Elise L. Bezold","orcid":"https://orcid.org/0009-0002-2721-284X"},"institutions":[{"id":"https://openalex.org/I150468666","display_name":"Emory University","ror":"https://ror.org/03czfpz43","country_code":"US","type":"education","lineage":["https://openalex.org/I150468666"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Elise L. Bezold","raw_affiliation_strings":["Department of Chemistry, Emory University, Atlanta, GA, USA"],"raw_orcid":"https://orcid.org/0009-0002-2721-284X","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Emory University, Atlanta, GA, USA","institution_ids":["https://openalex.org/I150468666"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023759374","display_name":"William M. Wuest","orcid":"https://orcid.org/0000-0002-5198-7744"},"institutions":[{"id":"https://openalex.org/I150468666","display_name":"Emory University","ror":"https://ror.org/03czfpz43","country_code":"US","type":"education","lineage":["https://openalex.org/I150468666"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"William M. Wuest","raw_affiliation_strings":["Department of Chemistry, Emory University, Atlanta, GA, USA"],"raw_orcid":"https://orcid.org/0000-0002-5198-7744","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Emory University, Atlanta, GA, USA","institution_ids":["https://openalex.org/I150468666"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088835744","display_name":"Kevin P. C. Minbiole","orcid":"https://orcid.org/0000-0003-4263-9833"},"institutions":[{"id":"https://openalex.org/I7863295","display_name":"Villanova University","ror":"https://ror.org/02g7kd627","country_code":"US","type":"education","lineage":["https://openalex.org/I7863295"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kevin Minbiole","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Villanova University, Villanova, PA, USA"],"raw_orcid":"https://orcid.org/0000-0003-4263-9833","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Villanova University, Villanova, PA, USA","institution_ids":["https://openalex.org/I7863295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048756500","display_name":"Liang Zhao","orcid":"https://orcid.org/0000-0002-2648-9989"},"institutions":[{"id":"https://openalex.org/I150468666","display_name":"Emory University","ror":"https://ror.org/03czfpz43","country_code":"US","type":"education","lineage":["https://openalex.org/I150468666"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Liang Zhao","raw_affiliation_strings":["Department of Computer Science, Emory University, Atlanta, GA, USA"],"raw_orcid":"https://orcid.org/0000-0002-2648-9989","affiliations":[{"raw_affiliation_string":"Department of Computer Science, Emory University, Atlanta, GA, USA","institution_ids":["https://openalex.org/I150468666"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5044722808","display_name":"Amarda Shehu","orcid":"https://orcid.org/0000-0001-5230-4610"},"institutions":[{"id":"https://openalex.org/I162714631","display_name":"George Mason University","ror":"https://ror.org/02jqj7156","country_code":"US","type":"education","lineage":["https://openalex.org/I162714631"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Amarda Shehu","raw_affiliation_strings":["Department of Computer Science, George Mason University, Fairfax, VA, USA"],"raw_orcid":"https://orcid.org/0000-0001-5230-4610","affiliations":[{"raw_affiliation_string":"Department of Computer Science, George Mason University, Fairfax, VA, USA","institution_ids":["https://openalex.org/I162714631"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":12.248,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.9620915,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":null,"issue":null,"first_page":"4740","last_page":"4750"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9958999752998352,"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"}},"topics":[{"id":"https://openalex.org/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9958999752998352,"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"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9707000255584717,"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/T12327","display_name":"Various Chemistry Research Topics","score":0.9528999924659729,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/quaternary","display_name":"Quaternary","score":0.7275618314743042},{"id":"https://openalex.org/keywords/ammonium","display_name":"Ammonium","score":0.6278391480445862},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5678589344024658},{"id":"https://openalex.org/keywords/chemist","display_name":"Chemist","score":0.5124436020851135},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3607252240180969},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.34920063614845276},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.1694716513156891},{"id":"https://openalex.org/keywords/geology","display_name":"Geology","score":0.11800915002822876},{"id":"https://openalex.org/keywords/paleontology","display_name":"Paleontology","score":0.07568618655204773}],"concepts":[{"id":"https://openalex.org/C160464908","wikidata":"https://www.wikidata.org/wiki/Q26185","display_name":"Quaternary","level":2,"score":0.7275618314743042},{"id":"https://openalex.org/C2779870022","wikidata":"https://www.wikidata.org/wiki/Q190901","display_name":"Ammonium","level":2,"score":0.6278391480445862},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5678589344024658},{"id":"https://openalex.org/C2779714115","wikidata":"https://www.wikidata.org/wiki/Q593644","display_name":"Chemist","level":2,"score":0.5124436020851135},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3607252240180969},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.34920063614845276},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1694716513156891},{"id":"https://openalex.org/C127313418","wikidata":"https://www.wikidata.org/wiki/Q1069","display_name":"Geology","level":0,"score":0.11800915002822876},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.07568618655204773}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3711896.3737227","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3711896.3737227","pdf_url":"https://dl.acm.org/doi/pdf/10.1145/3711896.3737227","source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 31st ACM SIGKDD Conference on Knowledge Discovery and Data Mining V.2","raw_type":"proceedings-article"}],"best_oa_location":{"id":"doi:10.1145/3711896.3737227","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3711896.3737227","pdf_url":"https://dl.acm.org/doi/pdf/10.1145/3711896.3737227","source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 31st ACM SIGKDD Conference on Knowledge Discovery and Data Mining V.2","raw_type":"proceedings-article"},"sustainable_development_goals":[{"score":0.4699999988079071,"id":"https://metadata.un.org/sdg/13","display_name":"Climate action"}],"awards":[{"id":"https://openalex.org/G141914930","display_name":"Collaborative Research: OAC Core: Distributed Graph Learning Cyberinfrastructure for Large-scale Spatiotemporal Prediction","funder_award_id":"2403312","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G1546340150","display_name":"CAREER: Spatial Network Deep Generative Modeling, Transformation, and Interpretation","funder_award_id":"1942594","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G1558430224","display_name":null,"funder_award_id":"2318829, 2318830, 2318831, 2414115, 2403312, 2007716, 2007976, 1942594, 1907805","funder_id":"https://openalex.org/F4320323817","funder_display_name":"Universitas Brawijaya"},{"id":"https://openalex.org/G1967666769","display_name":"OAC Core: SMALL: DeepJIMU: Model-Parallelism Infrastructure for Large-scale Deep Learning by Gradient-Free Optimization","funder_award_id":"2007976","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G2900283517","display_name":"Collaborative Research: IIBR: Innovation: Bioinformatics: Linking Chemical and Biological Space: Deep Learning and Experimentation for Property-Controlled Molecule Generation","funder_award_id":"2318831","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G4015763778","display_name":"III: Small: Deep Generative Models for Temporal Graph Generation and Interpretation","funder_award_id":"2007716","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G4587938144","display_name":"III: Small: Graph Generative Deep Learning for Protein Structure Prediction","funder_award_id":"1907805","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G4701706371","display_name":"Collaborative Research: IIBR: Innovation: Bioinformatics: Linking Chemical and Biological Space: Deep Learning and Experimentation for Property-Controlled Molecule Generation","funder_award_id":"2318829","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G5825232037","display_name":null,"funder_award_id":"R01AG089806, R01CA297856","funder_id":"https://openalex.org/F4320323817","funder_display_name":"Universitas Brawijaya"},{"id":"https://openalex.org/G719524355","display_name":"Explainable and Ethical AI for Studying Alzheimer's Disease","funder_award_id":"1r01ag089806-01","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G7328057314","display_name":"Collaborative Research: IIBR: Innovation: Bioinformatics: Linking Chemical and Biological Space: Deep Learning and Experimentation for Property-Controlled Molecule Generation","funder_award_id":"2318830","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G8575663739","display_name":null,"funder_award_id":"2414115","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320323817","display_name":"Universitas Brawijaya","ror":"https://ror.org/01wk3d929"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4412877052.pdf","grobid_xml":"https://content.openalex.org/works/W4412877052.grobid-xml"},"referenced_works_count":41,"referenced_works":["https://openalex.org/W1913181687","https://openalex.org/W1975147762","https://openalex.org/W1987560608","https://openalex.org/W2016355864","https://openalex.org/W2018345882","https://openalex.org/W2024726158","https://openalex.org/W2034549041","https://openalex.org/W2044834685","https://openalex.org/W2187089797","https://openalex.org/W2239486610","https://openalex.org/W2325031717","https://openalex.org/W2567630585","https://openalex.org/W2598691241","https://openalex.org/W2610148085","https://openalex.org/W2626804490","https://openalex.org/W2765866846","https://openalex.org/W2898337261","https://openalex.org/W2943908740","https://openalex.org/W2990138404","https://openalex.org/W3092080731","https://openalex.org/W3100358278","https://openalex.org/W3103024930","https://openalex.org/W3112587790","https://openalex.org/W3207373390","https://openalex.org/W3209056694","https://openalex.org/W4210801122","https://openalex.org/W4220798957","https://openalex.org/W4226401862","https://openalex.org/W4242320552","https://openalex.org/W4302008537","https://openalex.org/W4313526998","https://openalex.org/W4321392130","https://openalex.org/W4321605124","https://openalex.org/W4365451869","https://openalex.org/W4380225176","https://openalex.org/W4392173735","https://openalex.org/W4399708697","https://openalex.org/W4402557213","https://openalex.org/W4402814842","https://openalex.org/W4402857816","https://openalex.org/W6733130978"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W2332772226","https://openalex.org/W2377302908","https://openalex.org/W1991571959","https://openalex.org/W1971985340"],"abstract_inverted_index":{"This":[0],"paper":[1],"presents":[2],"a":[3,17,56],"novel":[4,10],"Chemist-AI":[5],"Alignment":[6],"framework":[7,23,54,72],"for":[8,46],"generating":[9],"structures":[11],"of":[12,20,70],"quaternary":[13],"ammonium":[14],"compounds":[15],"(QACs),":[16],"crucial":[18],"class":[19],"antimicrobial":[21],"agents.The":[22],"uniquely":[24],"integrates":[25],"AI-driven":[26],"small":[27],"molecule":[28],"generation":[29],"with":[30],"iterative":[31],"feedback":[32],"from":[33],"chemist":[34],"experts,":[35],"leveraging":[36],"both":[37],"rapid":[38],"assessments":[39],"and":[40,49],"comprehensive":[41],"wet-lab":[42],"validations":[43],"to":[44,52],"optimize":[45],"biological":[47],"potency":[48],"synthetic":[50],"feasibility.Central":[51],"the":[53,62,68,71],"is":[55],"hierarchical":[57,64],"generative":[58],"model":[59],"that":[60],"captures":[61],"QAC":[63,76],"topology.Extensive":[65],"experiments":[66],"highlight":[67],"efficacy":[69],"in":[73],"identifying":[74],"promising":[75],"candidates,":[77],"many":[78]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2026-08-06T08:24:18.245995","created_date":"2025-10-10T00:00:00"}