{"id":"https://openalex.org/W7203743323","doi":"https://doi.org/10.26434/chemrxiv.15006353/v5","title":"Less is more: model mixtures as atoms, not molecules","display_name":"Less is more: model mixtures as atoms, not molecules","publication_year":2026,"publication_date":"2026-08-19","ids":{"openalex":"https://openalex.org/W7203743323","doi":"https://doi.org/10.26434/chemrxiv.15006353/v5"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15006353/v5","doi":"https://doi.org/10.26434/chemrxiv.15006353/v5","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15006353/v5","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15006353/v5","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://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15006353/v5","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5141306118","display_name":"Xiao Yang","orcid":"https://orcid.org/0000-0002-0159-1434","observed_orcids":["https://orcid.org/0000-0002-0159-1434"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Xiao Yang","raw_affiliation_strings":["Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China"],"raw_orcid":"https://orcid.org/0000-0002-0159-1434","affiliations":[{"raw_affiliation_string":"Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5141754817","display_name":"Zihan Xu","orcid":"https://orcid.org/0009-0000-7757-3489","observed_orcids":["https://orcid.org/0009-0000-7757-3489"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zihan Xu","raw_affiliation_strings":["Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5147538582","display_name":"Guanghao Song","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Guanghao Song","raw_affiliation_strings":["Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5147602148","display_name":"Yanan Yang","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yanan Yang","raw_affiliation_strings":["Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5141249809","display_name":"Baojiang He","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Baojiang He","raw_affiliation_strings":["Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091437647","display_name":"Lingbo Ji","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Lingbo Ji","raw_affiliation_strings":["Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016492044","display_name":"\u970d\u73b0\u5bbd","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Xiankuan Huo","raw_affiliation_strings":["Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101851468","display_name":"Jun Hu","orcid":"https://orcid.org/0009-0007-5212-0839","observed_orcids":["https://orcid.org/0009-0007-5212-0839"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jun Hu","raw_affiliation_strings":["Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5141295965","display_name":"Zhan Qu","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zhan Qu","raw_affiliation_strings":["Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xinqiao Flavors & Fragrances (Zhengzhou) Co., Ltd. , Zhengzhou , China","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"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":0.8676999807357788,"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":0.8676999807357788,"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":0.053599998354911804,"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":0.009399999864399433,"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/model-mixtures","display_name":"model mixtures","score":0.7279999852180481},{"id":"https://openalex.org/keywords/molecular-mixtures","display_name":"molecular mixtures","score":0.6119999885559082},{"id":"https://openalex.org/keywords/molecular-topology","display_name":"molecular topology","score":0.7519999742507935},{"id":"https://openalex.org/keywords/functional-groups","display_name":"functional groups","score":0.7279999852180481}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5993000268936157},{"id":"https://openalex.org/C66746571","wikidata":"https://www.wikidata.org/wiki/Q1134833","display_name":"ENCODE","level":3,"score":0.5971999764442444},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3937999904155731},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.37439998984336853},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3547999858856201},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3472000062465668},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3465999960899353},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.33219999074935913},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3172000050544739},{"id":"https://openalex.org/C125411270","wikidata":"https://www.wikidata.org/wiki/Q18653","display_name":"Encoding (memory)","level":2,"score":0.3009999990463257},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.2948000133037567},{"id":"https://openalex.org/C61224824","wikidata":"https://www.wikidata.org/wiki/Q2260434","display_name":"Mixture model","level":2,"score":0.2727000117301941},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.26919999718666077},{"id":"https://openalex.org/C2984497647","wikidata":"https://www.wikidata.org/wiki/Q174211","display_name":"Organic molecules","level":3,"score":0.2662000060081482},{"id":"https://openalex.org/C2989255885","wikidata":"https://www.wikidata.org/wiki/Q500256","display_name":"Molecular conformation","level":3,"score":0.2502000033855438}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15006353/v5","doi":"https://doi.org/10.26434/chemrxiv.15006353/v5","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15006353/v5","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15006353/v5","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.15006353/v5","doi":"https://doi.org/10.26434/chemrxiv.15006353/v5","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15006353/v5","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15006353/v5","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":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7203743323.pdf","grobid_xml":"https://content.openalex.org/works/W7203743323.grobid-xml"},"referenced_works_count":3,"referenced_works":["https://openalex.org/W2982216862","https://openalex.org/W4402670856","https://openalex.org/W4413778014"],"related_works":["https://openalex.org/W7215110953","https://openalex.org/W7171533017","https://openalex.org/W7170031386","https://openalex.org/W7150815102","https://openalex.org/W7133564488","https://openalex.org/W7126001223","https://openalex.org/W7154955611","https://openalex.org/W4415111266","https://openalex.org/W7138836929","https://openalex.org/W7133224767"],"abstract_inverted_index":{"Most":[0],"deep":[1],"learning":[2],"models":[3],"of":[4,88],"mixtures":[5],"encode":[6],"each":[7,64],"molecule":[8],"separately":[9],"and":[10,44,83,107],"then":[11],"combine":[12],"the":[13,24,71,78,85,111],"resulting":[14],"vectors.":[15],"This":[16],"combination":[17],"step\u2014per-molecule":[18],"pooling\u2014silently":[19],"discards":[20],"molecular":[21,32],"topology.":[22,61],"Treating":[23],"mixture":[25,103],"as":[26,104],"a":[27,73,102],"unified":[28],"atomic":[29],"system,":[30],"without":[31,114],"boundaries,":[33],"avoids":[34],"this":[35,39],"loss.":[36],"To":[37],"illustrate":[38],"loss,":[40],"we":[41],"compare":[42],"molecular-level":[43],"atomic-level":[45],"modeling":[46],"on":[47,66,70,81],"two":[48,86],"tasks":[49],"with":[50],"different":[51],"information":[52,89],"requirements:":[53],"one":[54,59,67],"dominated":[55],"by":[56,60],"functional":[57],"groups,":[58],"Molecule-level":[62],"baselines":[63,80],"excel":[65],"but":[68],"fail":[69],"other;":[72],"single":[74],"boundary-free":[75],"architecture":[76],"matches":[77],"strongest":[79],"both,":[82],"where":[84],"kinds":[87],"must":[90],"act":[91],"together\u2014olfactory":[92],"mixtures\u2014it":[93],"reaches":[94],"macro-AUROC":[95],"0.9658,":[96],"far":[97],"exceeding":[98],"previous":[99],"methods.":[100],"Modeling":[101],"its":[105],"atoms,":[106],"nothing":[108],"more,":[109],"captures":[110],"underlying":[112],"physics":[113],"task-specific":[115],"compromises.":[116]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-08-20T00:00:00"}