{"id":"https://openalex.org/W7131432983","doi":"https://doi.org/10.48550/arxiv.2602.19411","title":"MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry","display_name":"MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry","publication_year":2026,"publication_date":"2026-02-23","ids":{"openalex":"https://openalex.org/W7131432983","doi":"https://doi.org/10.48550/arxiv.2602.19411"},"language":null,"primary_location":{"id":"doi:10.48550/arxiv.2602.19411","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2602.19411","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":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article"},"type":"preprint","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.48550/arxiv.2602.19411","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5126812069","display_name":"Ilyes Batatia","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Batatia, Ilyes","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126804800","display_name":"William J. Baldwin","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Baldwin, William J.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5093642948","display_name":"Domantas Kuryla","orcid":"https://orcid.org/0009-0001-2369-3693"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kuryla, Domantas","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126660215","display_name":"Joseph Hart","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hart, Joseph","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126673961","display_name":"Elliott Kasoar","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kasoar, Elliott","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113068232","display_name":"Alin M. Elena","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Elena, Alin M.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5123333712","display_name":"Harry Moore","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Moore, Harry","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5123730641","display_name":"Miko\u0142aj Jan Gawkowski","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gawkowski, Miko\u0142aj J.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045361793","display_name":"Benjamin X. Shi","orcid":"https://orcid.org/0000-0003-3272-0996"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Shi, Benjamin X.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009821984","display_name":"Venkat Kapil","orcid":"https://orcid.org/0000-0003-0324-2198"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kapil, Venkat","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114352559","display_name":"Panagiotis Kourtis","orcid":"https://orcid.org/0009-0009-8197-423X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kourtis, Panagiotis","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010171996","display_name":"Ioan-Bogdan Magd\u0103u","orcid":"https://orcid.org/0000-0002-3963-5076"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Magd\u0103u, Ioan-Bogdan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5126818385","display_name":"G\u00e1bor Cs\u00e1nyi","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Cs\u00e1nyi, G\u00e1bor","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":13,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":3,"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":0.9726999998092651,"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":0.9726999998092651,"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":0.00860000029206276,"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"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.003599999938160181,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/electrostatics","display_name":"Electrostatics","score":0.770799994468689},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.5042999982833862},{"id":"https://openalex.org/keywords/formalism","display_name":"Formalism (music)","score":0.47929999232292175},{"id":"https://openalex.org/keywords/supramolecular-chemistry","display_name":"Supramolecular chemistry","score":0.47600001096725464},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4449999928474426},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.41830000281333923},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4052000045776367},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.366100013256073},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.351500004529953}],"concepts":[{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.770799994468689},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.5042999982833862},{"id":"https://openalex.org/C73301696","wikidata":"https://www.wikidata.org/wiki/Q5469984","display_name":"Formalism (music)","level":3,"score":0.47929999232292175},{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.47600001096725464},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.46309998631477356},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.46160000562667847},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4449999928474426},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4366999864578247},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.41830000281333923},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4052000045776367},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.39239999651908875},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.366100013256073},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3515999913215637},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.351500004529953},{"id":"https://openalex.org/C16653646","wikidata":"https://www.wikidata.org/wiki/Q321150","display_name":"Theoretical chemistry","level":5,"score":0.34279999136924744},{"id":"https://openalex.org/C2993467848","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Atomic charge","level":3,"score":0.3310000002384186},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.32710000872612},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3244999945163727},{"id":"https://openalex.org/C87716614","wikidata":"https://www.wikidata.org/wiki/Q845744","display_name":"Static electricity","level":2,"score":0.32359999418258667},{"id":"https://openalex.org/C2515530","wikidata":"https://www.wikidata.org/wiki/Q1437449","display_name":"Formal charge","level":3,"score":0.32330000400543213},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3181000053882599},{"id":"https://openalex.org/C2776959261","wikidata":"https://www.wikidata.org/wiki/Q5507650","display_name":"Fukui function","level":4,"score":0.2971999943256378},{"id":"https://openalex.org/C98576551","wikidata":"https://www.wikidata.org/wiki/Q841798","display_name":"Electric potential energy","level":3,"score":0.29649999737739563},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.2962999939918518},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.29269999265670776},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.2856000065803528},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.2815999984741211},{"id":"https://openalex.org/C12892243","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Partial charge","level":3,"score":0.26739999651908875},{"id":"https://openalex.org/C2777655017","wikidata":"https://www.wikidata.org/wiki/Q1501161","display_name":"Toolbox","level":2,"score":0.2662999927997589},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.2651999890804291},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.26420000195503235},{"id":"https://openalex.org/C119049451","wikidata":"https://www.wikidata.org/wiki/Q3318070","display_name":"Water model","level":3,"score":0.2635999917984009},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.2572000026702881}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.48550/arxiv.2602.19411","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2602.19411","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":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article"}],"best_oa_location":{"id":"doi:10.48550/arxiv.2602.19411","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2602.19411","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":null,"license_id":null,"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":{"Accurate":[0],"modelling":[1],"of":[2,49,104,121,157,168,180],"electrostatic":[3,29,35,53],"interactions":[4,51,170],"and":[5,52,71,93,101,109,147,171,189,206,218,237],"charge":[6,70,83,92,108,205,216],"transfer":[7],"is":[8],"fundamental":[9],"to":[10,77,89,161,202,210,224],"computational":[11,114,234],"chemistry,":[12],"yet":[13],"most":[14],"machine":[15],"learning":[16],"interatomic":[17],"potentials":[18],"(MLIPs)":[19],"rely":[20],"on":[21,117,141,196],"local":[22,58],"atomic":[23],"descriptors":[24],"that":[25,41,67,154],"cannot":[26],"capture":[27],"long-range":[28,50,158],"effects.":[30],"We":[31],"present":[32],"a":[33,63,162,190,230],"new":[34],"foundation":[36],"model":[37,78],"for":[38,233],"molecular":[39,181,235],"chemistry":[40,236],"extends":[42],"the":[43,118,155,166,186],"MACE":[44],"architecture":[45],"with":[46,62,106,135,138],"explicit":[47],"treatment":[48],"induction.":[54],"Our":[55],"approach":[56],"combines":[57],"many-body":[59],"geometric":[60],"features":[61],"non-self-consistent":[64],"field":[65],"formalism":[66],"updates":[68],"learnable":[69,86],"spin":[72,110,207],"densities":[73],"through":[74],"polarisable":[75],"iterations":[76],"induction,":[79],"followed":[80],"by":[81],"global":[82],"equilibration":[84],"via":[85],"Fukui":[87],"functions":[88],"control":[90],"total":[91,94],"spin.":[95],"This":[96],"design":[97],"enables":[98],"an":[99],"accurate":[100],"physical":[102],"description":[103,167],"systems":[105],"varying":[107],"states":[111],"while":[112],"maintaining":[113],"efficiency.":[115],"Trained":[116],"OMol25":[119],"dataset":[120,188],"100":[122],"million":[123],"hybrid":[124,139],"DFT":[125,140],"calculations,":[126],"our":[127],"models":[128,195],"achieve":[129],"chemical":[130],"accuracy":[131,136,220],"across":[132],"diverse":[133],"benchmarks,":[134],"competitive":[137],"thermochemistry,":[142],"reaction":[143],"barriers,":[144],"conformational":[145],"energies,":[146],"transition":[148],"metal":[149],"complexes.":[150],"Notably,":[151],"we":[152],"demonstrate":[153],"inclusion":[156],"electrostatics":[159],"leads":[160],"large":[163],"improvement":[164,192],"in":[165,185],"non-covalent":[169],"supramolecular":[172],"complexes":[173,226],"over":[174,193],"non-electrostatic":[175],"models,":[176],"including":[177],"sub-kcal/mol":[178],"prediction":[179],"crystal":[182],"formation":[183],"energy":[184],"X23-DMC":[187],"fourfold":[191],"short-ranged":[194],"protein-ligand":[197,225],"interactions.":[198],"The":[199],"model's":[200],"ability":[201],"handle":[203],"variable":[204],"states,":[208],"respond":[209],"external":[211],"fields,":[212],"provide":[213],"interpretable":[214],"spin-resolved":[215],"densities,":[217],"maintain":[219],"from":[221],"small":[222],"molecules":[223],"positions":[227],"it":[228],"as":[229],"versatile":[231],"tool":[232],"drug":[238],"discovery.":[239]},"counts_by_year":[{"year":2026,"cited_by_count":3}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2026-02-26T00:00:00"}
