{"id":"https://openalex.org/W7203938828","doi":"https://doi.org/10.48550/arxiv.2608.18508","title":"Science Done on a Machine by a Machine: AI Agents in Computational Chemistry","display_name":"Science Done on a Machine by a Machine: AI Agents in Computational Chemistry","publication_year":2026,"publication_date":"2026-08-19","ids":{"openalex":"https://openalex.org/W7203938828","doi":"https://doi.org/10.48550/arxiv.2608.18508"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2608.18508","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2608.18508","pdf_url":"https://arxiv.org/pdf/2608.18508","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2608.18508","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5063240098","display_name":"Pavlo O. Dral","orcid":"https://orcid.org/0000-0002-2975-9876","observed_orcids":["https://orcid.org/0000-0002-2975-9876"]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Dral, Pavlo O.","raw_affiliation_strings":["\u2020State Key Laboratory of Physical Chemistry of Solid Surfaces , College of Chemistry and Chemical Engineering , and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry , Xiamen University , Xiamen , Fujian 361005 , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"\u2020State Key Laboratory of Physical Chemistry of Solid Surfaces , College of Chemistry and Chemical Engineering , and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry , Xiamen University , Xiamen , Fujian 361005 , China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030834905","display_name":"Hassan Nawaz","orcid":"https://orcid.org/0009-0008-6332-7162","observed_orcids":["https://orcid.org/0009-0008-6332-7162"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Nawaz, Hassan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5063208299","display_name":"Arif Ullah","orcid":"https://orcid.org/0000-0003-1702-3463","observed_orcids":["https://orcid.org/0000-0003-1702-3463"]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ullah, Arif","raw_affiliation_strings":["\u2020State Key Laboratory of Physical Chemistry of Solid Surfaces , College of Chemistry and Chemical Engineering , and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry , Xiamen University , Xiamen , Fujian 361005 , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"\u2020State Key Laboratory of Physical Chemistry of Solid Surfaces , College of Chemistry and Chemical Engineering , and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry , Xiamen University , Xiamen , Fujian 361005 , China","institution_ids":["https://openalex.org/I191208505"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":2,"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":0.8485999703407288,"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":0.8485999703407288,"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/T13904","display_name":"Artificial Intelligence Applications","score":0.06319999694824219,"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":0.029999999329447746,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/ai-agents","display_name":"AI agents","score":0.75},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"computational chemistry","score":0.7850000262260437},{"id":"https://openalex.org/keywords/agentic-systems","display_name":"agentic systems","score":0.7319999933242798},{"id":"https://openalex.org/keywords/in-silico-analysis","display_name":"in silico analysis","score":0.7689999938011169},{"id":"https://openalex.org/keywords/human-oversight-of-ai","display_name":"human oversight of AI","score":0.574999988079071},{"id":"https://openalex.org/keywords/reporting-guidelines","display_name":"reporting guidelines","score":0.734000027179718},{"id":"https://openalex.org/keywords/reproducibility","display_name":"reproducibility","score":0.7559999823570251}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6060000061988831},{"id":"https://openalex.org/C12713177","wikidata":"https://www.wikidata.org/wiki/Q1900281","display_name":"Perspective (graphical)","level":2,"score":0.5914999842643738},{"id":"https://openalex.org/C185181809","wikidata":"https://www.wikidata.org/wiki/Q605704","display_name":"Dozen","level":2,"score":0.5429999828338623},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.498199999332428},{"id":"https://openalex.org/C28719098","wikidata":"https://www.wikidata.org/wiki/Q44946","display_name":"Point (geometry)","level":2,"score":0.46549999713897705},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.4203000068664551},{"id":"https://openalex.org/C2780368719","wikidata":"https://www.wikidata.org/wiki/Q5157342","display_name":"Computational thinking","level":2,"score":0.41190001368522644},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.38339999318122864},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.3172000050544739},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.3077000081539154},{"id":"https://openalex.org/C539667460","wikidata":"https://www.wikidata.org/wiki/Q2414942","display_name":"Management science","level":1,"score":0.2996000051498413},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.2694000005722046},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.267300009727478},{"id":"https://openalex.org/C47822265","wikidata":"https://www.wikidata.org/wiki/Q854457","display_name":"Complex system","level":2,"score":0.2524999976158142}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2608.18508","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2608.18508","pdf_url":"https://arxiv.org/pdf/2608.18508","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2608.18508","doi":"https://doi.org/10.48550/arxiv.2608.18508","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2608.18508","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2608.18508","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2608.18508","pdf_url":"https://arxiv.org/pdf/2608.18508","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G4102492570","display_name":null,"funder_award_id":"W2531013","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5579698697","display_name":null,"funder_award_id":"2408085QA002","funder_id":"https://openalex.org/F4320334897","funder_display_name":"Natural Science Foundation of Anhui Province"},{"id":"https://openalex.org/G7218934457","display_name":null,"funder_award_id":"W2433037","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"},{"id":"https://openalex.org/F4320334897","display_name":"Natural Science Foundation of Anhui Province","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7203938828.pdf","grobid_xml":"https://content.openalex.org/works/W7203938828.grobid-xml"},"referenced_works_count":59,"referenced_works":["https://openalex.org/W1971044734","https://openalex.org/W2025444507","https://openalex.org/W2026444402","https://openalex.org/W2079161301","https://openalex.org/W2083415705","https://openalex.org/W2098614082","https://openalex.org/W2541404351","https://openalex.org/W2742127985","https://openalex.org/W3216896057","https://openalex.org/W4283021369","https://openalex.org/W4391218875","https://openalex.org/W4391988397","https://openalex.org/W4397004462","https://openalex.org/W4402952666","https://openalex.org/W4406933062","https://openalex.org/W4411932316","https://openalex.org/W4413110066","https://openalex.org/W4414384245","https://openalex.org/W4416043407","https://openalex.org/W4416181417","https://openalex.org/W4417293698","https://openalex.org/W4417424660","https://openalex.org/W7078111797","https://openalex.org/W7111352005","https://openalex.org/W7117321752","https://openalex.org/W7119161162","https://openalex.org/W7124427913","https://openalex.org/W7125228263","https://openalex.org/W7127984589","https://openalex.org/W7131078049","https://openalex.org/W7131651590","https://openalex.org/W7133353264","https://openalex.org/W7133639965","https://openalex.org/W7140770361","https://openalex.org/W7147076332","https://openalex.org/W7147089343","https://openalex.org/W7150878298","https://openalex.org/W7150951891","https://openalex.org/W7151383244","https://openalex.org/W7154713032","https://openalex.org/W7155154046","https://openalex.org/W7155554617","https://openalex.org/W7159588102","https://openalex.org/W7161113436","https://openalex.org/W7161248251","https://openalex.org/W7162445105","https://openalex.org/W7162466796","https://openalex.org/W7162494302","https://openalex.org/W7163042065","https://openalex.org/W7163521994","https://openalex.org/W7163872640","https://openalex.org/W7164031064","https://openalex.org/W7164589057","https://openalex.org/W7165147499","https://openalex.org/W7165652538","https://openalex.org/W7171588656","https://openalex.org/W7171730679","https://openalex.org/W7202136397","https://openalex.org/W7202182103"],"related_works":["https://openalex.org/W7167711887","https://openalex.org/W7168235273","https://openalex.org/W7214802022","https://openalex.org/W4412746148","https://openalex.org/W7140290646","https://openalex.org/W7160634172","https://openalex.org/W7222129459","https://openalex.org/W7216505180","https://openalex.org/W7127984589","https://openalex.org/W7214242201"],"abstract_inverted_index":{"We":[0],"are":[1,77],"witnessing":[2],"an":[3,144],"explosion":[4],"of":[5,57,111],"agentic":[6],"systems":[7,30,76],"for":[8],"computational":[9,58,114],"chemistry:":[10],"from":[11,33,118],"four":[12],"in":[13,17,38,131],"2024":[14],"to":[15,28,36,121,158],"seventeen":[16],"2025":[18],"and":[19,41,87,123,126,156],"over":[20],"sixty":[21],"now,":[22],"surveyed":[23],"here.":[24],"What":[25],"is":[26,31,48,60,116],"delegated":[27],"these":[29,75,107],"shifting":[32,117],"single":[34],"calculations":[35,104,120],"whole":[37],"silico":[39],"experiments":[40],"even":[42],"manuscript":[43],"writing.":[44],"The":[45,109],"ultimate":[46],"destination":[47],"a":[49,63,66,141,149],"fully":[50],"autonomous":[51],"AI":[52],"scientist,":[53],"where":[54],"the":[55,112,127,132,136],"entirety":[56],"chemistry":[59,81],"performed":[61],"on":[62,83,95,101],"machine":[64],"by":[65],"machine,":[67],"without":[68],"human":[69,113],"supervision.":[70],"Our":[71],"survey":[72],"shows":[73],"that":[74,88,134],"turning":[78],"into":[79],"vetted":[80],"skills":[82],"general-purpose":[84,153],"coding":[85,154],"agents,":[86,155],"they":[89],"must":[90],"be":[91],"evaluated":[92],"not":[93],"only":[94],"their":[96,103],"final":[97],"answers":[98],"but":[99],"also":[100],"whether":[102],"actually":[105],"support":[106],"answers.":[108],"role":[110],"chemist":[115],"performing":[119],"directing":[122],"supervising":[124],"them,":[125],"field":[128],"should":[129],"invest":[130],"judgement":[133],"makes":[135],"supervision":[137],"reliable:":[138],"we":[139],"propose":[140],"reporting":[142],"standard,":[143],"evaluation":[145],"reproducing":[146],"published":[147],"studies,":[148],"controlled":[150],"comparison":[151],"with":[152],"how":[157],"teach.":[159]},"counts_by_year":[{"year":2026,"cited_by_count":2}],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2026-08-22T00:00:00"}
