{"id":"https://openalex.org/W7203690741","doi":"https://doi.org/10.20944/preprints202605.0977.v2","title":"Exploring the Reaction-Guided Polymer Universe with RxnChainer: Digital Synthesis, Retrosynthesis and Beyond","display_name":"Exploring the Reaction-Guided Polymer Universe with RxnChainer: Digital Synthesis, Retrosynthesis and Beyond","publication_year":2026,"publication_date":"2026-08-18","ids":{"openalex":"https://openalex.org/W7203690741","doi":"https://doi.org/10.20944/preprints202605.0977.v2"},"language":"en","primary_location":{"id":"doi:10.20944/preprints202605.0977.v2","doi":"https://doi.org/10.20944/preprints202605.0977.v2","is_oa":true,"landing_page_url":"https://doi.org/10.20944/preprints202605.0977.v2","pdf_url":null,"source":{"id":"https://openalex.org/S6309402219","display_name":"Preprints.org","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"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":"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/10.20944/preprints202605.0977.v2","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5065683523","display_name":"Shivank S. Shukla","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Shivank S. Shukla","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008811067","display_name":"Rishi Gurnani","orcid":"https://orcid.org/0000-0002-2744-2234","observed_orcids":["https://orcid.org/0000-0002-2744-2234"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Rishi Gurnani","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136175404","display_name":"Chiho Kim","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Chiho Kim","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031952600","display_name":"Rampi Ramprasad","orcid":"https://orcid.org/0000-0003-4630-1565","observed_orcids":["https://orcid.org/0000-0003-4630-1565"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Rampi Ramprasad","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5061890404","display_name":"Akhlak U. Mahmood","orcid":"https://orcid.org/0000-0002-5607-2885","observed_orcids":["https://orcid.org/0000-0002-5607-2885"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Akhlak Mahmood","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5061890404"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":1,"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":0.5684000253677368,"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":0.5684000253677368,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.2257000058889389,"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/T10405","display_name":"Advanced Polymer Synthesis and Characterization","score":0.07720000296831131,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/polymer-discovery","display_name":"polymer discovery","score":0.6940000057220459},{"id":"https://openalex.org/keywords/retrosynthetic-planning","display_name":"retrosynthetic planning","score":0.847000002861023},{"id":"https://openalex.org/keywords/post-polymerization-modification","display_name":"post-polymerization modification","score":0.9649999737739563},{"id":"https://openalex.org/keywords/polyesters","display_name":"polyesters","score":0.7419999837875366},{"id":"https://openalex.org/keywords/polyamide","display_name":"polyamide","score":0.9890000224113464},{"id":"https://openalex.org/keywords/polyimide","display_name":"polyimide","score":0.9980000257492065},{"id":"https://openalex.org/keywords/polyethers","display_name":"polyethers","score":0.9950000047683716},{"id":"https://openalex.org/keywords/nitrile-functionalization","display_name":"nitrile functionalization","score":0.9890000224113464},{"id":"https://openalex.org/keywords/generative-models","display_name":"generative models","score":0.5659999847412109}],"concepts":[{"id":"https://openalex.org/C42437451","wikidata":"https://www.wikidata.org/wiki/Q902227","display_name":"Retrosynthetic analysis","level":3,"score":0.7634999752044678},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.6916999816894531},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.429500013589859},{"id":"https://openalex.org/C153083717","wikidata":"https://www.wikidata.org/wiki/Q6535263","display_name":"Leverage (statistics)","level":2,"score":0.4293000102043152},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.421099990606308},{"id":"https://openalex.org/C2780155556","wikidata":"https://www.wikidata.org/wiki/Q1367339","display_name":"Thermokarst","level":3,"score":0.4077000021934509},{"id":"https://openalex.org/C62773188","wikidata":"https://www.wikidata.org/wiki/Q425113","display_name":"Smart polymer","level":3,"score":0.367000013589859},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.32260000705718994},{"id":"https://openalex.org/C63222358","wikidata":"https://www.wikidata.org/wiki/Q6120337","display_name":"chEMBL","level":3,"score":0.31220000982284546},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.31150001287460327},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.31060001254081726},{"id":"https://openalex.org/C132010649","wikidata":"https://www.wikidata.org/wiki/Q189222","display_name":"Intuition","level":2,"score":0.3034000098705292},{"id":"https://openalex.org/C184133267","wikidata":"https://www.wikidata.org/wiki/Q5090480","display_name":"Chemical modification","level":2,"score":0.29670000076293945},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.28200000524520874},{"id":"https://openalex.org/C115537861","wikidata":"https://www.wikidata.org/wiki/Q7645993","display_name":"Surface modification","level":2,"score":0.27219998836517334}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.20944/preprints202605.0977.v2","doi":"https://doi.org/10.20944/preprints202605.0977.v2","is_oa":true,"landing_page_url":"https://doi.org/10.20944/preprints202605.0977.v2","pdf_url":null,"source":{"id":"https://openalex.org/S6309402219","display_name":"Preprints.org","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"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":"posted-content"}],"best_oa_location":{"id":"doi:10.20944/preprints202605.0977.v2","doi":"https://doi.org/10.20944/preprints202605.0977.v2","is_oa":true,"landing_page_url":"https://doi.org/10.20944/preprints202605.0977.v2","pdf_url":null,"source":{"id":"https://openalex.org/S6309402219","display_name":"Preprints.org","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"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":"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/W7161169853","https://openalex.org/W3178873356","https://openalex.org/W4386020939","https://openalex.org/W4403249895","https://openalex.org/W7157539620","https://openalex.org/W7172400108","https://openalex.org/W3126446181","https://openalex.org/W4404840891","https://openalex.org/W4417141634","https://openalex.org/W4396925055"],"abstract_inverted_index":{"Polymers":[0],"enable":[1,150],"countless":[2],"modern":[3],"technologies,":[4],"yet":[5,30],"vast":[6],"regions":[7],"of":[8,28,36,161],"their":[9],"chemical":[10,19],"space":[11],"remain":[12],"unexplored.":[13],"Traditional":[14],"polymer":[15,41,52,63,93],"discovery":[16],"relies":[17],"on":[18],"intuition,":[20],"ingenuity,":[21],"and":[22,39,56,75,78,99,133,143,159],"experience":[23],"(with":[24],"a":[25,47],"healthy":[26],"dose":[27],"serendipity),":[29],"it":[31],"fails":[32],"to":[33,59],"leverage":[34],"millions":[35],"potentially":[37],"accessible":[38],"synthesizable":[40],"structures.":[42],"Here,":[43],"we":[44,80],"present":[45],"RxnChainer,":[46,79],"digital":[48],"methodology":[49],"integrating":[50],"virtual":[51],"generation,":[53],"retrosynthetic":[54,128],"analysis,":[55],"post-polymerization":[57,138],"modification":[58,139],"systematically":[60],"explore":[61],"reaction-guided":[62,111],"space.":[64],"Using":[65],"molecular":[66],"entries":[67],"from":[68,105,116],"the":[69,117,123],"Toxic":[70],"Substances":[71],"Control":[72],"Act":[73],"(TSCA)":[74],"ChEMBL":[76],"databases":[77],"generated":[81],"over":[82],"289":[83],"million":[84],"hypothetical":[85],"polymers":[86,104],"across":[87],"44":[88],"reaction":[89],"chains":[90],"spanning":[91],"30":[92],"classes,":[94],"including":[95],"polyamides,":[96],"polyimides,":[97],"polyesters,":[98],"polyethers.":[100],"Comparison":[101],"with":[102],"known":[103],"PolyInfo":[106],"indicates":[107],"that":[108],"many":[109],"sampled":[110],"structures":[112],"are":[113],"structurally":[114],"distinct":[115],"known-polymer":[118],"comparison":[119],"set.":[120],"We":[121],"demonstrate":[122],"methodology\u2019s":[124],"versatility":[125],"through":[126],"automated":[127],"planning":[129],"for":[130],"30,000":[131],"polyesters":[132],"targeted":[134],"functionalization":[135],"via":[136],"four":[137],"pathways":[140],"incorporating":[141],"vinyl":[142],"nitrile":[144],"pendant":[145],"groups.":[146],"The":[147],"resulting":[148],"datasets":[149],"downstream":[151],"tasks":[152],"such":[153],"as":[154],"property-driven":[155],"screening,":[156],"application-specific":[157],"design,":[158],"training":[160],"generative":[162],"models.":[163]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-08-19T00:00:00"}