{"id":"https://openalex.org/W7133232155","doi":"https://doi.org/10.26434/chemrxiv.15000527/v1","title":"ChemSpace Copilot: Agentic AI for Interactive Visualization and Exploration of Chemical Space","display_name":"ChemSpace Copilot: Agentic AI for Interactive Visualization and Exploration of Chemical Space","publication_year":2026,"publication_date":"2026-03-02","ids":{"openalex":"https://openalex.org/W7133232155","doi":"https://doi.org/10.26434/chemrxiv.15000527/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15000527/v1","doi":"https://doi.org/10.26434/chemrxiv.15000527/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15000527/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"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://doi.org/10.26434/chemrxiv.15000527/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5069625039","display_name":"Alexey A. Orlov","orcid":"https://orcid.org/0000-0002-0597-7705","observed_orcids":["https://orcid.org/0000-0002-0597-7705","https://orcid.org/0000-0001-7889-9245"]},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Alexey A Orlov","raw_affiliation_strings":["University of Strasbourg, 4, Blaise Pascal Str, Strasbourg, France, 67000"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Strasbourg, 4, Blaise Pascal Str, Strasbourg, France, 67000","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042679634","display_name":"Mikhail Volkov","orcid":"https://orcid.org/0000-0002-4974-6079","observed_orcids":["https://orcid.org/0000-0002-4974-6079"]},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Mikhail Volkov","raw_affiliation_strings":["University of Strasbourg, 4, Blaise Pascal Str, Strasbourg, France, 67000"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Strasbourg, 4, Blaise Pascal Str, Strasbourg, France, 67000","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069268595","display_name":"Evgeniia S Milova","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Evgeniia S Milova","raw_affiliation_strings":["University of Strasbourg, 4, Blaise Pascal Str, Strasbourg, France, 67000"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Strasbourg, 4, Blaise Pascal Str, Strasbourg, France, 67000","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031667486","display_name":"Dragos Horvath","orcid":"https://orcid.org/0000-0003-0173-5714","observed_orcids":["https://orcid.org/0000-0003-0173-5714"]},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Dragos Horvath","raw_affiliation_strings":["University of Strasbourg, 4, Blaise Pascal Str, Strasbourg, France, 67000"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Strasbourg, 4, Blaise Pascal Str, Strasbourg, France, 67000","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070041767","display_name":"Alexandre A. Varnek","orcid":"https://orcid.org/0000-0003-1886-925X","observed_orcids":["https://orcid.org/0000-0003-1886-925X"]},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Alexandre Varnek","raw_affiliation_strings":["University of Strasbourg, 4, Blaise Pascal Str, Strasbourg, France, 67000"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Strasbourg, 4, Blaise Pascal Str, Strasbourg, France, 67000","institution_ids":["https://openalex.org/I68947357"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I68947357"],"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9976000189781189,"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":0.9976000189781189,"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":0.0013000000035390258,"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/T13297","display_name":"History and advancements in chemistry","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/1207","display_name":"History and Philosophy of Science"},"field":{"id":"https://openalex.org/fields/12","display_name":"Arts and Humanities"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chemography","display_name":"chemography","score":0.7300000190734863},{"id":"https://openalex.org/keywords/chemical-space-exploration","display_name":"chemical space exploration","score":0.8650000095367432},{"id":"https://openalex.org/keywords/agentic-ai","display_name":"agentic AI","score":0.8960000276565552},{"id":"https://openalex.org/keywords/generative-topographic-mapping","display_name":"generative topographic mapping","score":0.8640000224113464},{"id":"https://openalex.org/keywords/nonlinear-dimensionality-reduction","display_name":"nonlinear dimensionality reduction","score":0.7639999985694885},{"id":"https://openalex.org/keywords/chembl","display_name":"ChEMBL","score":0.5740000009536743},{"id":"https://openalex.org/keywords/synthesis-planning","display_name":"synthesis planning","score":0.5680000185966492},{"id":"https://openalex.org/keywords/generative-deep-learning","display_name":"generative deep learning","score":0.7239999771118164},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.5680000185966492},{"id":"https://openalex.org/keywords/structure-activity-relationship","display_name":"structure-activity relationship","score":0.6549999713897705},{"id":"https://openalex.org/keywords/chatbot-interface","display_name":"chatbot interface","score":0.5600000023841858}],"concepts":[{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.7382000088691711},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.7379000186920166},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.737500011920929},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.6607999801635742},{"id":"https://openalex.org/C36464697","wikidata":"https://www.wikidata.org/wiki/Q451553","display_name":"Visualization","level":2,"score":0.5598000288009644},{"id":"https://openalex.org/C101468663","wikidata":"https://www.wikidata.org/wiki/Q1620158","display_name":"Modular design","level":2,"score":0.5443000197410583},{"id":"https://openalex.org/C527412718","wikidata":"https://www.wikidata.org/wiki/Q855395","display_name":"Interpretation (philosophy)","level":2,"score":0.4781000018119812},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.47360000014305115},{"id":"https://openalex.org/C2780977526","wikidata":"https://www.wikidata.org/wiki/Q42417149","display_name":"Data exploration","level":3,"score":0.4359000027179718},{"id":"https://openalex.org/C107457646","wikidata":"https://www.wikidata.org/wiki/Q207434","display_name":"Human\u2013computer interaction","level":1,"score":0.4237000048160553},{"id":"https://openalex.org/C172367668","wikidata":"https://www.wikidata.org/wiki/Q6504956","display_name":"Data visualization","level":3,"score":0.4147999882698059},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.3653999865055084},{"id":"https://openalex.org/C64073096","wikidata":"https://www.wikidata.org/wiki/Q451553","display_name":"Interactive visualization","level":3,"score":0.3377000093460083},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.3361999988555908},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.3294000029563904},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3260999917984009},{"id":"https://openalex.org/C70518039","wikidata":"https://www.wikidata.org/wiki/Q16000077","display_name":"Dimensionality reduction","level":2,"score":0.3156999945640564},{"id":"https://openalex.org/C111030470","wikidata":"https://www.wikidata.org/wiki/Q1430460","display_name":"Curse of dimensionality","level":2,"score":0.3107999861240387},{"id":"https://openalex.org/C32833848","wikidata":"https://www.wikidata.org/wiki/Q4115054","display_name":"Extensibility","level":2,"score":0.3057999908924103},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2842000126838684},{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.27379998564720154},{"id":"https://openalex.org/C168167062","wikidata":"https://www.wikidata.org/wiki/Q1117970","display_name":"Component (thermodynamics)","level":2,"score":0.2696000039577484},{"id":"https://openalex.org/C160920958","wikidata":"https://www.wikidata.org/wiki/Q7662746","display_name":"Synthetic data","level":2,"score":0.26750001311302185},{"id":"https://openalex.org/C75684735","wikidata":"https://www.wikidata.org/wiki/Q858810","display_name":"Big data","level":2,"score":0.266400009393692},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.2563000023365021},{"id":"https://openalex.org/C67186912","wikidata":"https://www.wikidata.org/wiki/Q367664","display_name":"Data modeling","level":2,"score":0.2556999921798706},{"id":"https://openalex.org/C138958017","wikidata":"https://www.wikidata.org/wiki/Q190087","display_name":"Data type","level":2,"score":0.2547000050544739},{"id":"https://openalex.org/C142816647","wikidata":"https://www.wikidata.org/wiki/Q5573018","display_name":"Glyph (data visualization)","level":3,"score":0.25360000133514404}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15000527/v1","doi":"https://doi.org/10.26434/chemrxiv.15000527/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15000527/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15000527/v1","doi":"https://doi.org/10.26434/chemrxiv.15000527/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15000527/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4382461849","https://openalex.org/W7161075623","https://openalex.org/W4301430631","https://openalex.org/W4413121280","https://openalex.org/W7203609871","https://openalex.org/W7133312164","https://openalex.org/W7162493062","https://openalex.org/W7148181605","https://openalex.org/W4403311999","https://openalex.org/W4243029310"],"abstract_inverted_index":{"Chemography":[0],"provides":[1],"a":[2],"foundational":[3],"approach":[4],"to":[5,98,152],"exploring":[6],"chemical":[7,14,112,165],"space":[8],"by":[9,133],"compressing":[10],"high-dimensional":[11],"representations":[12],"of":[13,22,47,53,60,130,163],"structures":[15],"into":[16],"2D":[17],"maps,":[18],"enabling":[19,143],"clearer":[20],"interpretation":[21,59],"similarity,":[23],"diversity,":[24],"and":[25,39,57,122,145,170],"activity.":[26],"Such":[27],"maps":[28],"power":[29],"core":[30],"chemoinformatics":[31],"tasksstructure-activity":[32],"relationship":[33],"analysis,":[34],"library":[35],"design,":[36],"virtual":[37],"screening,":[38],"de":[40],"novo":[41],"design.":[42],"In":[43],"practice,":[44],"effective":[45,144],"use":[46],"chemography":[48],"relies":[49],"on":[50,84],"manual":[51],"application":[52,77],"data":[54,113],"analysis":[55,121],"tools":[56],"expert-driven":[58],"the":[61,85,128,131,140],"resulting":[62],"landscapes":[63],"for":[64],"hypothesis":[65],"generation.":[66,124],"To":[67],"automate":[68],"chemography-guided":[69,167],"discovery,":[70],"we":[71],"introduce":[72],"ChemSpace":[73,94],"Copilotan":[74],"agentic":[75],"AI":[76],"that":[78],"encapsulates":[79],"standard":[80],"chemographic":[81,100],"workflows":[82],"based":[83],"non-linear":[86],"dimensionality":[87],"reduction":[88],"technique":[89],"Generative":[90],"Topographic":[91],"Mapping":[92],"(GTM).":[93],"Copilot":[95],"enables":[96],"researchers":[97],"perform":[99],"tasks":[101],"end-to-end":[102,147],"through":[103],"an":[104],"intuitive,":[105],"chatbot-style":[106],"interface.":[107],"Its":[108],"modular":[109],"toolkit":[110],"integrates":[111],"retrieval":[114],"from":[115,150],"ChEMBL,":[116],"GTM":[117],"parameter":[118],"optimization,":[119],"chemotype":[120],"report":[123],"We":[125,155],"further":[126],"demonstrate":[127,156],"extensibility":[129],"framework":[132],"integrating":[134],"generative":[135],"deep":[136],"learning":[137],"models":[138],"with":[139],"synthesis":[141,171],"planning,":[142],"illustrative":[146],"molecular":[148],"discovery":[149],"design":[151],"synthetic":[153],"feasibility.":[154],"its":[157],"utility":[158],"across":[159],"three":[160],"tasks:":[161],"exploration":[162],"ChEMBL's":[164],"space,":[166],"compound":[168],"generation,":[169],"prediction.":[172]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-03-03T00:00:00"}
