{"id":"https://openalex.org/W7138866458","doi":"https://doi.org/10.48550/arxiv.2603.17790","title":"The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery","display_name":"The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery","publication_year":2026,"publication_date":"2026-03-18","ids":{"openalex":"https://openalex.org/W7138866458","doi":"https://doi.org/10.48550/arxiv.2603.17790"},"language":"en","primary_location":{"id":"pmh:oai:HAL:hal-05558862v1","is_oa":false,"landing_page_url":"https://hal.science/hal-05558862","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"2026","raw_type":"Preprints, Working Papers, ..."},"type":"preprint","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.48550/arxiv.2603.17790","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5071371891","display_name":"Narjes Ansari","orcid":"https://orcid.org/0000-0003-2017-8431"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Ansari, Narjes","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019409764","display_name":"C\u00e9sar Feniou","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Feniou, C\u00e9sar","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5092926056","display_name":"Nicola\u00ef Gouraud","orcid":"https://orcid.org/0009-0004-0722-037X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gouraud, Nicola\u00ef","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024965288","display_name":"Daniele Loco","orcid":"https://orcid.org/0000-0002-6808-7515"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Loco, Daniele","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034907272","display_name":"Siwar Badreddine","orcid":"https://orcid.org/0000-0002-3976-8813"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Badreddine, Siwar","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5129887616","display_name":"Baptiste Claudon","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Claudon, Baptiste","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5130131541","display_name":"F\u00e9lix Aviat","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Aviat, F\u00e9lix","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060259268","display_name":"Marharyta Blazhynska","orcid":"https://orcid.org/0000-0003-0749-8772"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Blazhynska, Marharyta","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5130206404","display_name":"Kevin E. Gasperich","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gasperich, Kevin","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5129992982","display_name":"Guillaume Michel","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Michel, Guillaume","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073907928","display_name":"Diata Traor\u00e9","orcid":"https://orcid.org/0000-0003-0179-8002"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Traore, Diata","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089930541","display_name":"Corentin Villot","orcid":"https://orcid.org/0000-0002-8398-8178"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Villot, Corentin","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043025677","display_name":"Thomas Pl\u00e9","orcid":"https://orcid.org/0000-0003-0035-3255"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Pl\u00e9, Thomas","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5129959150","display_name":"Olivier Adjoua","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Adjoua, Olivier","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5129852823","display_name":"Louis Lagard\u00e8re","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Lagard\u00e8re, Louis","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5130185835","display_name":"Jean-Philip Piquemal","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Piquemal, Jean-Philip","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":16,"corresponding_author_ids":["https://openalex.org/A5071371891"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.45100000500679016,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.45100000500679016,"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/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.31150001287460327,"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"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.023499999195337296,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/heuristics","display_name":"Heuristics","score":0.6341000199317932},{"id":"https://openalex.org/keywords/convergence","display_name":"Convergence (economics)","score":0.5788999795913696},{"id":"https://openalex.org/keywords/quantum-computer","display_name":"Quantum computer","score":0.487199991941452},{"id":"https://openalex.org/keywords/quantum-machine-learning","display_name":"Quantum machine learning","score":0.4577000141143799},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.41200000047683716},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.32179999351501465},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.30320000648498535},{"id":"https://openalex.org/keywords/position","display_name":"Position (finance)","score":0.30300000309944153}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7009999752044678},{"id":"https://openalex.org/C127705205","wikidata":"https://www.wikidata.org/wiki/Q5748245","display_name":"Heuristics","level":2,"score":0.6341000199317932},{"id":"https://openalex.org/C2777303404","wikidata":"https://www.wikidata.org/wiki/Q759757","display_name":"Convergence (economics)","level":2,"score":0.5788999795913696},{"id":"https://openalex.org/C58053490","wikidata":"https://www.wikidata.org/wiki/Q176555","display_name":"Quantum computer","level":3,"score":0.487199991941452},{"id":"https://openalex.org/C2779094486","wikidata":"https://www.wikidata.org/wiki/Q18811578","display_name":"Quantum machine learning","level":4,"score":0.4577000141143799},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.43650001287460327},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.41200000047683716},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.40799999237060547},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.399399995803833},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.32179999351501465},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.3190999925136566},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.30320000648498535},{"id":"https://openalex.org/C198082294","wikidata":"https://www.wikidata.org/wiki/Q3399648","display_name":"Position (finance)","level":2,"score":0.30300000309944153},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.30250000953674316},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2955000102519989},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.29260000586509705},{"id":"https://openalex.org/C2779960059","wikidata":"https://www.wikidata.org/wiki/Q7113681","display_name":"Overhead (engineering)","level":2,"score":0.28130000829696655},{"id":"https://openalex.org/C57869625","wikidata":"https://www.wikidata.org/wiki/Q1783502","display_name":"Rate of convergence","level":3,"score":0.27869999408721924},{"id":"https://openalex.org/C130327152","wikidata":"https://www.wikidata.org/wiki/Q748349","display_name":"Mathematical structure","level":2,"score":0.2671999931335449},{"id":"https://openalex.org/C15184713","wikidata":"https://www.wikidata.org/wiki/Q7269042","display_name":"Quantum dynamics","level":3,"score":0.2646999955177307},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.25760000944137573},{"id":"https://openalex.org/C137019171","wikidata":"https://www.wikidata.org/wiki/Q2623817","display_name":"Quantum algorithm","level":3,"score":0.2526000142097473}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:HAL:hal-05558862v1","is_oa":false,"landing_page_url":"https://hal.science/hal-05558862","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"2026","raw_type":"Preprints, Working Papers, ..."},{"id":"doi:10.48550/arxiv.2603.17790","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2603.17790","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article"}],"best_oa_location":{"id":"doi:10.48550/arxiv.2603.17790","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2603.17790","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Integrating":[0],"quantum":[1,98],"mechanics":[2],"into":[3],"drug":[4,128],"discovery":[5,129],"marks":[6],"a":[7,28],"decisive":[8],"shift":[9],"from":[10,132],"empirical":[11],"trial-and-error":[12],"toward":[13],"quantitative":[14],"precision.":[15],"However,":[16],"the":[17,39,53,73,94,115,127,146],"prohibitive":[18],"cost":[19],"of":[20,41,76,117],"ab":[21],"initio":[22],"molecular":[23],"dynamics":[24],"has":[25],"historically":[26],"forced":[27],"compromise":[29],"between":[30],"chemical":[31,111],"accuracy":[32,112],"and":[33,48,155],"computational":[34],"scalability.":[35],"This":[36],"paper":[37],"identifies":[38],"convergence":[40,125],"High-Performance":[42,83],"Computing":[43,50,85],"(HPC),":[44],"Machine":[45],"Learning":[46],"(ML),":[47],"Quantum":[49,84],"(QC)":[51],"as":[52,64,93,145],"definitive":[54],"solution":[55],"to":[56,72,136],"this":[57,123],"bottleneck.":[58],"While":[59],"ML":[60],"foundation":[61],"models,":[62],"such":[63],"FeNNix-Bio1,":[65],"enable":[66],"quantum-accurate":[67],"simulations,":[68],"they":[69],"remain":[70],"tethered":[71],"inherent":[74],"limits":[75],"classical":[77,118],"data":[78],"generation.":[79],"We":[80,120],"detail":[81],"how":[82,122],"(HPQC),":[86],"utilizing":[87],"hybrid":[88],"QPU-GPU":[89],"architectures,":[90],"will":[91],"serve":[92],"ultimate":[95],"accelerator":[96],"for":[97,150],"chemistry":[99],"data.":[100],"By":[101],"leveraging":[102],"Hilbert":[103],"space":[104],"mapping,":[105],"these":[106],"systems":[107,154],"can":[108],"achieve":[109],"true":[110],"while":[113],"bypassing":[114],"heuristics":[116],"approximations.":[119],"show":[121],"tripartite":[124],"optimizes":[126],"pipeline,":[130],"spanning":[131],"initial":[133],"system":[134],"preparation":[135],"ML-driven,":[137],"high-fidelity":[138],"simulations.":[139],"Finally,":[140],"we":[141],"position":[142],"quantum-enhanced":[143],"sampling":[144],"beyond":[147],"GPU":[148],"frontier":[149],"modeling":[151],"reactive":[152],"cellular":[153],"pioneering":[156],"next-generation":[157],"materials.":[158]},"counts_by_year":[],"updated_date":"2026-05-07T13:39:58.223016","created_date":"2026-03-20T00:00:00"}