{"id":"https://openalex.org/W7133242645","doi":"https://doi.org/10.1016/j.knosys.2026.115605","title":"MT-DiffGen: Unifying affinity prediction and target-aware molecule generation with a multi-task diffusion model","display_name":"MT-DiffGen: Unifying affinity prediction and target-aware molecule generation with a multi-task diffusion model","publication_year":2026,"publication_date":"2026-03-02","ids":{"openalex":"https://openalex.org/W7133242645","doi":"https://doi.org/10.1016/j.knosys.2026.115605"},"language":"en","primary_location":{"id":"doi:10.1016/j.knosys.2026.115605","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.knosys.2026.115605","pdf_url":null,"source":{"id":"https://openalex.org/S10169007","display_name":"Knowledge-Based Systems","issn_l":"0950-7051","issn":["0950-7051","1872-7409"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Knowledge-Based Systems","raw_type":"journal-article"},"type":"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/A5127778742","display_name":"Shiping Li","orcid":null},"institutions":[{"id":"https://openalex.org/I28006308","display_name":"Shandong Normal University","ror":"https://ror.org/01wy3h363","country_code":"CN","type":"education","lineage":["https://openalex.org/I28006308"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shiping Li","raw_affiliation_strings":["School of Information Science and Engineering, Shandong Normal University, Jinan, 250358, Shandong Province, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Information Science and Engineering, Shandong Normal University, Jinan, 250358, Shandong Province, China","institution_ids":["https://openalex.org/I28006308"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5127861778","display_name":"Hong Wang","orcid":null},"institutions":[{"id":"https://openalex.org/I28006308","display_name":"Shandong Normal University","ror":"https://ror.org/01wy3h363","country_code":"CN","type":"education","lineage":["https://openalex.org/I28006308"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Hong Wang","raw_affiliation_strings":["School of Information Science and Engineering, Shandong Normal University, Jinan, 250358, Shandong Province, China"],"raw_orcid":"https://orcid.org/0000-0001-5727-7834","affiliations":[{"raw_affiliation_string":"School of Information Science and Engineering, Shandong Normal University, Jinan, 250358, Shandong Province, China","institution_ids":["https://openalex.org/I28006308"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5127792081","display_name":"Tao Hu","orcid":null},"institutions":[{"id":"https://openalex.org/I28006308","display_name":"Shandong Normal University","ror":"https://ror.org/01wy3h363","country_code":"CN","type":"education","lineage":["https://openalex.org/I28006308"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tao Hu","raw_affiliation_strings":["School of Information Science and Engineering, Shandong Normal University, Jinan, 250358, Shandong Province, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Information Science and Engineering, Shandong Normal University, Jinan, 250358, Shandong Province, China","institution_ids":["https://openalex.org/I28006308"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077792216","display_name":"Luhe Zhuang","orcid":"https://orcid.org/0000-0003-2209-3730"},"institutions":[{"id":"https://openalex.org/I28006308","display_name":"Shandong Normal University","ror":"https://ror.org/01wy3h363","country_code":"CN","type":"education","lineage":["https://openalex.org/I28006308"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Luhe Zhuang","raw_affiliation_strings":["School of Information Science and Engineering, Shandong Normal University, Jinan, 250358, Shandong Province, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Information Science and Engineering, Shandong Normal University, Jinan, 250358, Shandong Province, China","institution_ids":["https://openalex.org/I28006308"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5127866017","display_name":"Jun Zhao","orcid":null},"institutions":[{"id":"https://openalex.org/I28006308","display_name":"Shandong Normal University","ror":"https://ror.org/01wy3h363","country_code":"CN","type":"education","lineage":["https://openalex.org/I28006308"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jun Zhao","raw_affiliation_strings":["School of Information Science and Engineering, Shandong Normal University, Jinan, 250358, Shandong Province, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Information Science and Engineering, Shandong Normal University, Jinan, 250358, Shandong Province, China","institution_ids":["https://openalex.org/I28006308"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5127865726","display_name":"Yuhuang Sheng","orcid":null},"institutions":[{"id":"https://openalex.org/I28006308","display_name":"Shandong Normal University","ror":"https://ror.org/01wy3h363","country_code":"CN","type":"education","lineage":["https://openalex.org/I28006308"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yuhuang Sheng","raw_affiliation_strings":["School of Chemistry, Chemical Engineering and Materials Science, Shandong Normal University, Jinan, 250358, Shandong Province, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, Chemical Engineering and Materials Science, Shandong Normal University, Jinan, 250358, Shandong Province, China","institution_ids":["https://openalex.org/I28006308"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5065216523","display_name":"Yanshen Sun","orcid":null},"institutions":[{"id":"https://openalex.org/I859038795","display_name":"Virginia Tech","ror":"https://ror.org/02smfhw86","country_code":"US","type":"education","lineage":["https://openalex.org/I859038795"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Yanshen Sun","raw_affiliation_strings":["Department of Computer Science, Virginia Tech, Blacksburg, 24061, VA, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Virginia Tech, Blacksburg, 24061, VA, USA","institution_ids":["https://openalex.org/I859038795"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5065216523","https://openalex.org/A5127861778"],"corresponding_institution_ids":["https://openalex.org/I28006308","https://openalex.org/I859038795"],"apc_list":{"value":3130,"currency":"USD","value_usd":3130},"apc_paid":null,"fwci":13.6041,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.98347818,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":98},"biblio":{"volume":"340","issue":null,"first_page":"115605","last_page":"115605"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.46939998865127563,"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":0.46939998865127563,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.09700000286102295,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12859","display_name":"Cell Image Analysis Techniques","score":0.043299999088048935,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/embedding","display_name":"Embedding","score":0.5666000247001648},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.4571000039577484},{"id":"https://openalex.org/keywords/perceptron","display_name":"Perceptron","score":0.44130000472068787},{"id":"https://openalex.org/keywords/encoder","display_name":"Encoder","score":0.43149998784065247},{"id":"https://openalex.org/keywords/discriminative-model","display_name":"Discriminative model","score":0.424699991941452},{"id":"https://openalex.org/keywords/decoding-methods","display_name":"Decoding methods","score":0.4027000069618225},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.36910000443458557},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.366100013256073}],"concepts":[{"id":"https://openalex.org/C41608201","wikidata":"https://www.wikidata.org/wiki/Q980509","display_name":"Embedding","level":2,"score":0.5666000247001648},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5595999956130981},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.4571000039577484},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.44839999079704285},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.44769999384880066},{"id":"https://openalex.org/C60908668","wikidata":"https://www.wikidata.org/wiki/Q690207","display_name":"Perceptron","level":3,"score":0.44130000472068787},{"id":"https://openalex.org/C118505674","wikidata":"https://www.wikidata.org/wiki/Q42586063","display_name":"Encoder","level":2,"score":0.43149998784065247},{"id":"https://openalex.org/C97931131","wikidata":"https://www.wikidata.org/wiki/Q5282087","display_name":"Discriminative model","level":2,"score":0.424699991941452},{"id":"https://openalex.org/C57273362","wikidata":"https://www.wikidata.org/wiki/Q576722","display_name":"Decoding methods","level":2,"score":0.4027000069618225},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.36910000443458557},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3662000000476837},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.366100013256073},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.36480000615119934},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.35530000925064087},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.3377000093460083},{"id":"https://openalex.org/C115908005","wikidata":"https://www.wikidata.org/wiki/Q2668364","display_name":"Combinatorial explosion","level":2,"score":0.3131999969482422},{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.31209999322891235},{"id":"https://openalex.org/C23224414","wikidata":"https://www.wikidata.org/wiki/Q176769","display_name":"Hidden Markov model","level":2,"score":0.31060001254081726},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.30630001425743103},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.29100000858306885},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.2687999904155731},{"id":"https://openalex.org/C83665646","wikidata":"https://www.wikidata.org/wiki/Q42139305","display_name":"Feature vector","level":2,"score":0.265500009059906}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.knosys.2026.115605","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.knosys.2026.115605","pdf_url":null,"source":{"id":"https://openalex.org/S10169007","display_name":"Knowledge-Based Systems","issn_l":"0950-7051","issn":["0950-7051","1872-7409"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Knowledge-Based Systems","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Climate action","score":0.4114227294921875,"id":"https://metadata.un.org/sdg/13"}],"awards":[{"id":"https://openalex.org/G3599276463","display_name":null,"funder_award_id":"62573277","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6851897821","display_name":"\u9762\u5411\u7535\u5b50\u75c5\u5386\u52a8\u6001\u5efa\u6a21\u7684\u53ef\u89e3\u91ca\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u7814\u7a76","funder_award_id":"62072290","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W1985588649","https://openalex.org/W2109991441","https://openalex.org/W2134967712","https://openalex.org/W2273267066","https://openalex.org/W2529996553","https://openalex.org/W2578240541","https://openalex.org/W2605952223","https://openalex.org/W2785947426","https://openalex.org/W3011847211","https://openalex.org/W3044640842","https://openalex.org/W3096561213","https://openalex.org/W3207312583","https://openalex.org/W3209056694","https://openalex.org/W4205167309","https://openalex.org/W4313485929","https://openalex.org/W4391547658","https://openalex.org/W4393181728","https://openalex.org/W4399884514","https://openalex.org/W4405194591","https://openalex.org/W4407450948","https://openalex.org/W4410897602"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2}],"updated_date":"2026-08-13T07:04:57.449891","created_date":"2026-03-03T00:00:00"}