{"id":"https://openalex.org/W4412916747","doi":"https://doi.org/10.1101/2025.07.14.664363","title":"Improving ADMET prediction with descriptor augmentation of Mol2Vec embeddings","display_name":"Improving ADMET prediction with descriptor augmentation of Mol2Vec embeddings","publication_year":2025,"publication_date":"2025-07-18","ids":{"openalex":"https://openalex.org/W4412916747","doi":"https://doi.org/10.1101/2025.07.14.664363"},"language":"en","primary_location":{"id":"doi:10.1101/2025.07.14.664363","doi":"https://doi.org/10.1101/2025.07.14.664363","is_oa":true,"landing_page_url":"https://doi.org/10.1101/2025.07.14.664363","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2025/12/15/2025.07.14.664363.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/2025/12/15/2025.07.14.664363.full.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5022800442","display_name":"Roman Stratiichuk","orcid":"https://orcid.org/0009-0001-6632-7642","observed_orcids":["https://orcid.org/0009-0001-6632-7642"]},"institutions":[{"id":"https://openalex.org/I189238007","display_name":"Taras Shevchenko National University of Kyiv","ror":"https://ror.org/02aaqv166","country_code":"UA","type":"education","lineage":["https://openalex.org/I189238007"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"Roman Stratiichuk","raw_affiliation_strings":["Department of Biophysics and Neurobiology, Educational and Scientific Centre \u201cInstitute of Biology and Medicine\u201d, Taras Shevchenko Kyiv National University, 64 Volodymyrska Str., 01601, Kyiv, Ukraine","Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom"],"raw_orcid":"https://orcid.org/0009-0001-6632-7642","affiliations":[{"raw_affiliation_string":"Department of Biophysics and Neurobiology, Educational and Scientific Centre \u201cInstitute of Biology and Medicine\u201d, Taras Shevchenko Kyiv National University, 64 Volodymyrska Str., 01601, Kyiv, Ukraine","institution_ids":["https://openalex.org/I189238007"]},{"raw_affiliation_string":"Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5127715124","display_name":"Nazar Shevchuk","orcid":"https://orcid.org/0009-0003-8474-9376","observed_orcids":["https://orcid.org/0009-0003-8474-9376"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Nazar Shevchuk","raw_affiliation_strings":["Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom"],"raw_orcid":"https://orcid.org/0009-0003-8474-9376","affiliations":[{"raw_affiliation_string":"Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060245196","display_name":"Roman Kyrylenko","orcid":"https://orcid.org/0009-0009-4092-755X","observed_orcids":["https://orcid.org/0009-0009-4092-755X"]},"institutions":[{"id":"https://openalex.org/I189238007","display_name":"Taras Shevchenko National University of Kyiv","ror":"https://ror.org/02aaqv166","country_code":"UA","type":"education","lineage":["https://openalex.org/I189238007"]}],"countries":["UA"],"is_corresponding":true,"raw_author_name":"Roman Kyrylenko","raw_affiliation_strings":["Educational and Scientific Institute of High Technologies, Taras Shevchenko Kyiv National University, 4-g Hlushkova Avenue, Kyiv, Ukraine, 03022","Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom"],"raw_orcid":"https://orcid.org/0009-0009-4092-755X","affiliations":[{"raw_affiliation_string":"Educational and Scientific Institute of High Technologies, Taras Shevchenko Kyiv National University, 4-g Hlushkova Avenue, Kyiv, Ukraine, 03022","institution_ids":["https://openalex.org/I189238007"]},{"raw_affiliation_string":"Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091796236","display_name":"Volodymyr Vozniak","orcid":"https://orcid.org/0009-0008-3055-5257","observed_orcids":["https://orcid.org/0009-0008-3055-5257"]},"institutions":[{"id":"https://openalex.org/I164756455","display_name":"Khmelnytskyi National University","ror":"https://ror.org/04r8a1r80","country_code":"UA","type":"education","lineage":["https://openalex.org/I164756455"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"Volodymyr Vozniak","raw_affiliation_strings":["Khmelnytskyi National University: Khmelnytskyi, Khmelnytskyi,UA"],"raw_orcid":"https://orcid.org/0009-0008-3055-5257","affiliations":[{"raw_affiliation_string":"Khmelnytskyi National University: Khmelnytskyi, Khmelnytskyi,UA","institution_ids":["https://openalex.org/I164756455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032491160","display_name":"Ihor Koleiev","orcid":"https://orcid.org/0009-0001-4620-3175","observed_orcids":["https://orcid.org/0009-0001-4620-3175"]},"institutions":[{"id":"https://openalex.org/I149851306","display_name":"National Academy of Sciences of Ukraine","ror":"https://ror.org/00je4t102","country_code":"UA","type":"government","lineage":["https://openalex.org/I149851306"]},{"id":"https://openalex.org/I75705878","display_name":"Institute of Physics","ror":"https://ror.org/02we6hx96","country_code":"UA","type":"facility","lineage":["https://openalex.org/I149851306","https://openalex.org/I75705878"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"Ihor Koleiev","raw_affiliation_strings":["Department of Physics of Biological Systems, Institute of Physics of The National Academy of Sciences of Ukraine, 46 Nauky Ave., 03038, Kyiv, Ukraine","Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom"],"raw_orcid":"https://orcid.org/0009-0001-4620-3175","affiliations":[{"raw_affiliation_string":"Department of Physics of Biological Systems, Institute of Physics of The National Academy of Sciences of Ukraine, 46 Nauky Ave., 03038, Kyiv, Ukraine","institution_ids":["https://openalex.org/I149851306","https://openalex.org/I75705878"]},{"raw_affiliation_string":"Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033589564","display_name":"Taras Voitsitskyi","orcid":"https://orcid.org/0000-0003-3127-3688","observed_orcids":["https://orcid.org/0000-0003-3127-3688"]},"institutions":[{"id":"https://openalex.org/I149851306","display_name":"National Academy of Sciences of Ukraine","ror":"https://ror.org/00je4t102","country_code":"UA","type":"government","lineage":["https://openalex.org/I149851306"]},{"id":"https://openalex.org/I75705878","display_name":"Institute of Physics","ror":"https://ror.org/02we6hx96","country_code":"UA","type":"facility","lineage":["https://openalex.org/I149851306","https://openalex.org/I75705878"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"Taras Voitsitskyi","raw_affiliation_strings":["Department of Physics of Biological Systems, Institute of Physics of The National Academy of Sciences of Ukraine, 46 Nauky Ave., 03038, Kyiv, Ukraine","Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0003-3127-3688","affiliations":[{"raw_affiliation_string":"Department of Physics of Biological Systems, Institute of Physics of The National Academy of Sciences of Ukraine, 46 Nauky Ave., 03038, Kyiv, Ukraine","institution_ids":["https://openalex.org/I149851306","https://openalex.org/I75705878"]},{"raw_affiliation_string":"Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":null,"display_name":"Sasha Korogodski","orcid":"https://orcid.org/0009-0003-6934-5074","observed_orcids":["https://orcid.org/0009-0003-6934-5074"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sasha Korogodski","raw_affiliation_strings":["Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom"],"raw_orcid":"https://orcid.org/0009-0003-6934-5074","affiliations":[{"raw_affiliation_string":"Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013523664","display_name":"Zakhar Ostrovsky","orcid":"https://orcid.org/0009-0003-4644-3587","observed_orcids":["https://orcid.org/0009-0003-4644-3587","https://orcid.org/0000-0002-5215-0620"]},"institutions":[{"id":"https://openalex.org/I164756455","display_name":"Khmelnytskyi National University","ror":"https://ror.org/04r8a1r80","country_code":"UA","type":"education","lineage":["https://openalex.org/I164756455"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"Zakhar Ostrovsky","raw_affiliation_strings":["Khmelnytskyi National University: Khmelnytskyi, Khmelnytskyi,UA"],"raw_orcid":"https://orcid.org/0009-0003-4644-3587","affiliations":[{"raw_affiliation_string":"Khmelnytskyi National University: Khmelnytskyi, Khmelnytskyi,UA","institution_ids":["https://openalex.org/I164756455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074181225","display_name":"Ivan Khropachov","orcid":"https://orcid.org/0009-0000-2025-2115","observed_orcids":["https://orcid.org/0009-0000-2025-2115"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ivan Khropachov","raw_affiliation_strings":["Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom"],"raw_orcid":"https://orcid.org/0009-0000-2025-2115","affiliations":[{"raw_affiliation_string":"Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":null,"display_name":"Valerii Vasylevskyi","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Valerii Vasylevskyi","raw_affiliation_strings":["Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013637700","display_name":"Vladyslav Husak","orcid":"https://orcid.org/0009-0000-7398-2330","observed_orcids":["https://orcid.org/0009-0000-7398-2330"]},"institutions":[{"id":"https://openalex.org/I193223587","display_name":"University of Trento","ror":"https://ror.org/05trd4x28","country_code":"IT","type":"education","lineage":["https://openalex.org/I193223587"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Vladyslav Husak","raw_affiliation_strings":["Department of Cellular, Computational and Integrative Biology, The University of Trento, Via Sommarive 9, 38123 Povo (Trento), Italy","Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom"],"raw_orcid":"https://orcid.org/0009-0000-7398-2330","affiliations":[{"raw_affiliation_string":"Department of Cellular, Computational and Integrative Biology, The University of Trento, Via Sommarive 9, 38123 Povo (Trento), Italy","institution_ids":["https://openalex.org/I193223587"]},{"raw_affiliation_string":"Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086632762","display_name":"Sergiy A. Starosyla","orcid":"https://orcid.org/0000-0002-5103-0635","observed_orcids":["https://orcid.org/0000-0002-5103-0635"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Serhii Starosyla","raw_affiliation_strings":["Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0002-5103-0635","affiliations":[{"raw_affiliation_string":"Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107463400","display_name":"Semen O. Yesylevskyy","orcid":"https://orcid.org/0000-0002-6748-8931","observed_orcids":["https://orcid.org/0000-0002-6748-8931"]},"institutions":[{"id":"https://openalex.org/I149851306","display_name":"National Academy of Sciences of Ukraine","ror":"https://ror.org/00je4t102","country_code":"UA","type":"government","lineage":["https://openalex.org/I149851306"]},{"id":"https://openalex.org/I202391551","display_name":"Czech Academy of Sciences","ror":"https://ror.org/053avzc18","country_code":"CZ","type":"government","lineage":["https://openalex.org/I202391551"]},{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]},{"id":"https://openalex.org/I70703428","display_name":"Palack\u00fd University Olomouc","ror":"https://ror.org/04qxnmv42","country_code":"CZ","type":"education","lineage":["https://openalex.org/I70703428"]},{"id":"https://openalex.org/I75705878","display_name":"Institute of Physics","ror":"https://ror.org/02we6hx96","country_code":"UA","type":"facility","lineage":["https://openalex.org/I149851306","https://openalex.org/I75705878"]}],"countries":["CZ","UA"],"is_corresponding":false,"raw_author_name":"Semen Yesylevskyy","raw_affiliation_strings":["Department of Physical Chemistry, Faculty of Science, Palack\u00fd University Olomouc, 17. listopadu 12, 771 46 Olomouc, Czech Republic","Department of Physics of Biological Systems, Institute of Physics of The National Academy of Sciences of Ukraine, 46 Nauky Ave., 03038, Kyiv, Ukraine","Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, CZ-166 10 Prague 6, Czech Republic","Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0002-6748-8931","affiliations":[{"raw_affiliation_string":"Department of Physical Chemistry, Faculty of Science, Palack\u00fd University Olomouc, 17. listopadu 12, 771 46 Olomouc, Czech Republic","institution_ids":["https://openalex.org/I70703428"]},{"raw_affiliation_string":"Department of Physics of Biological Systems, Institute of Physics of The National Academy of Sciences of Ukraine, 46 Nauky Ave., 03038, Kyiv, Ukraine","institution_ids":["https://openalex.org/I149851306","https://openalex.org/I75705878"]},{"raw_affiliation_string":"Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, CZ-166 10 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]},{"raw_affiliation_string":"Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom","institution_ids":[]}]},{"author_position":"last","author":{"id":null,"display_name":"Alan Nafiiev","orcid":"https://orcid.org/0009-0004-8604-377X","observed_orcids":["https://orcid.org/0009-0004-8604-377X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Alan Nafiiev","raw_affiliation_strings":["Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom"],"raw_orcid":"https://orcid.org/0009-0004-8604-377X","affiliations":[{"raw_affiliation_string":"Receptor.AI Inc., 20-22 Wenlock Road, London N1 7GU, United Kingdom","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5060245196"],"corresponding_institution_ids":["https://openalex.org/I189238007"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":3,"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":0.9990000128746033,"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":0.9990000128746033,"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":0.00019999999494757503,"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/T13702","display_name":"Machine Learning in Healthcare","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/admet-prediction","display_name":"ADMET prediction","score":0.9919999837875366},{"id":"https://openalex.org/keywords/molecular-embeddings","display_name":"molecular embeddings","score":0.8109999895095825},{"id":"https://openalex.org/keywords/molecular-descriptors","display_name":"molecular descriptors","score":0.7929999828338623},{"id":"https://openalex.org/keywords/feature-selection","display_name":"feature selection","score":0.9150000214576721},{"id":"https://openalex.org/keywords/drug-likeness","display_name":"drug-likeness","score":0.531000018119812},{"id":"https://openalex.org/keywords/chemical-language-models","display_name":"chemical language models","score":0.5360000133514404},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"drug discovery","score":0.3160000145435333},{"id":"https://openalex.org/keywords/multilayer-perceptron","display_name":"multilayer perceptron","score":0.6380000114440918}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4714071750640869},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4192603826522827}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1101/2025.07.14.664363","doi":"https://doi.org/10.1101/2025.07.14.664363","is_oa":true,"landing_page_url":"https://doi.org/10.1101/2025.07.14.664363","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2025/12/15/2025.07.14.664363.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:10.1101/2025.07.14.664363","doi":"https://doi.org/10.1101/2025.07.14.664363","is_oa":true,"landing_page_url":"https://doi.org/10.1101/2025.07.14.664363","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2025/12/15/2025.07.14.664363.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":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.46810001134872437}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4412916747.pdf","grobid_xml":"https://content.openalex.org/works/W4412916747.grobid-xml"},"referenced_works_count":35,"referenced_works":["https://openalex.org/W168564468","https://openalex.org/W1614298861","https://openalex.org/W1988037271","https://openalex.org/W2040651998","https://openalex.org/W2054203041","https://openalex.org/W2064440950","https://openalex.org/W2080355854","https://openalex.org/W2096705340","https://openalex.org/W2220807183","https://openalex.org/W2221103459","https://openalex.org/W2234529989","https://openalex.org/W2305293558","https://openalex.org/W2406943157","https://openalex.org/W2511526876","https://openalex.org/W2594183968","https://openalex.org/W2777416523","https://openalex.org/W2791355014","https://openalex.org/W2909063104","https://openalex.org/W2949676527","https://openalex.org/W2964121744","https://openalex.org/W3006714852","https://openalex.org/W3086078626","https://openalex.org/W3094640617","https://openalex.org/W3109916301","https://openalex.org/W3181995918","https://openalex.org/W3193786816","https://openalex.org/W4283593236","https://openalex.org/W4283791586","https://openalex.org/W4366850565","https://openalex.org/W4386766213","https://openalex.org/W4387323304","https://openalex.org/W4388827316","https://openalex.org/W4390221451","https://openalex.org/W4390906246","https://openalex.org/W4400046055"],"related_works":["https://openalex.org/W4283775769","https://openalex.org/W7204257971","https://openalex.org/W7162817328","https://openalex.org/W7165444353","https://openalex.org/W7222984299","https://openalex.org/W4310709716","https://openalex.org/W4389463446","https://openalex.org/W3015208165","https://openalex.org/W4413167398","https://openalex.org/W4412582982"],"abstract_inverted_index":{"The":[0],"accurate":[1],"prediction":[2,131],"of":[3,21,174,205],"ADMET":[4,40,102,130],"(Absorption,":[5],"Distribution,":[6],"Metabolism,":[7],"Excretion,":[8],"and":[9,24,54,120,124,154],"Toxicity)":[10],"properties":[11],"is":[12],"crucial":[13],"for":[14,39,72],"early-stage":[15],"drug":[16],"development,":[17],"enabling":[18],"the":[19,134,183,203],"reduction":[20],"late-stage":[22],"attrition":[23],"guiding":[25],"compound":[26],"prioritization.":[27],"In":[28,109],"recent":[29],"years,":[30],"machine":[31],"learning":[32],"models":[33,164,181],"have":[34],"emerged":[35],"as":[36],"powerful":[37],"tools":[38],"prediction,":[41],"leveraging":[42],"diverse":[43],"molecular":[44,152],"representations":[45],"ranging":[46],"from":[47,133],"handcrafted":[48],"descriptors":[49,153],"to":[50,90],"graph":[51],"neural":[52],"networks":[53],"language":[55,95],"model":[56],"embeddings.":[57],"Despite":[58],"these":[59],"advances,":[60],"balancing":[61],"predictive":[62],"performance":[63,99,204],"with":[64,115,150,165,195],"computational":[65],"efficiency":[66],"remains":[67],"a":[68],"key":[69],"challenge,":[70],"particularly":[71],"high-throughput":[73],"screening":[74],"scenarios.":[75],"Among":[76],"unsupervised":[77],"embedding":[78,122],"methods,":[79],"Mol2Vec":[80,114,143,167],"has":[81,104],"shown":[82],"promise":[83],"by":[84],"capturing":[85],"chemical":[86],"substructure":[87],"context":[88],"analogously":[89],"word":[91],"embeddings":[92,144,168],"in":[93,172,186],"natural":[94],"processing.":[96],"However,":[97],"its":[98,126],"on":[100,182],"comprehensive":[101],"benchmarks":[103],"not":[105],"been":[106],"systematically":[107],"assessed.":[108],"this":[110,187],"work,":[111],"we":[112],"reimplement":[113],"an":[116],"expanded":[117],"training":[118],"corpus":[119],"higher":[121],"dimensionality,":[123],"evaluate":[125],"utility":[127],"across":[128],"16":[129,175],"tasks":[132],"Therapeutics":[135],"Data":[136],"Commons":[137],"(TDC).":[138],"We":[139],"show":[140],"that":[141,190],"while":[142],"alone":[145],"are":[146],"competitive,":[147],"combining":[148],"them":[149],"classical":[151],"applying":[155],"feature":[156],"selection":[157],"significantly":[158],"improves":[159],"performance.":[160],"Our":[161],"final":[162],"MLP":[163],"enhanced":[166],"achieved":[169],"top-1":[170],"results":[171],"10":[173],"benchmarks,":[176],"outperforming":[177],"all":[178],"previously":[179],"reported":[180],"TDC":[184],"leaderboard":[185],"regard,":[188],"demonstrating":[189],"descriptor-enriched":[191],"representations,":[192],"paired":[193],"even":[194],"relatively":[196],"simple":[197],"MLPs,":[198],"can":[199],"rival":[200],"or":[201],"exceed":[202],"more":[206],"complex":[207],"models.":[208]},"counts_by_year":[{"year":2026,"cited_by_count":3}],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2025-08-04T00:00:00"}