{"id":"https://openalex.org/W4405463253","doi":"https://doi.org/10.1021/acs.jcim.4c01001","title":"CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer Generation","display_name":"CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer Generation","publication_year":2024,"publication_date":"2024-12-17","ids":{"openalex":"https://openalex.org/W4405463253","doi":"https://doi.org/10.1021/acs.jcim.4c01001","pmid":"https://pubmed.ncbi.nlm.nih.gov/39688534"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01001","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01001","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.4c01001","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5040653508","display_name":"Danny Reidenbach","orcid":"https://orcid.org/0000-0002-2973-8709"},"institutions":[{"id":"https://openalex.org/I4210127875","display_name":"Nvidia (United States)","ror":"https://ror.org/03jdj4y14","country_code":"US","type":"company","lineage":["https://openalex.org/I4210127875"]},{"id":"https://openalex.org/I95457486","display_name":"University of California, Berkeley","ror":"https://ror.org/01an7q238","country_code":"US","type":"education","lineage":["https://openalex.org/I95457486"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Danny Reidenbach","raw_affiliation_strings":["Department of Chemical Engineering, Department of Computer Science, University of California Berkeley, Berkeley, California 94720, United States","NVIDIA, Santa Clara, California 95051, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Department of Computer Science, University of California Berkeley, Berkeley, California 94720, United States","institution_ids":["https://openalex.org/I95457486"]},{"raw_affiliation_string":"NVIDIA, Santa Clara, California 95051, United States","institution_ids":["https://openalex.org/I4210127875"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5049020441","display_name":"Aditi S. Krishnapriyan","orcid":"https://orcid.org/0000-0003-3472-6080"},"institutions":[{"id":"https://openalex.org/I95457486","display_name":"University of California, Berkeley","ror":"https://ror.org/01an7q238","country_code":"US","type":"education","lineage":["https://openalex.org/I95457486"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Aditi S. Krishnapriyan","raw_affiliation_strings":["Department of Chemical Engineering, Department of Computer Science, University of California Berkeley, Berkeley, California 94720, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Department of Computer Science, University of California Berkeley, Berkeley, California 94720, United States","institution_ids":["https://openalex.org/I95457486"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5049020441"],"corresponding_institution_ids":["https://openalex.org/I95457486"],"apc_list":null,"apc_paid":null,"fwci":0.5753,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.67013677,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"65","issue":"1","first_page":"22","last_page":"30"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"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":0.9998000264167786,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9991000294685364,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.996999979019165,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.8927221298217773},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6348971128463745},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.5578587055206299},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.5131731629371643},{"id":"https://openalex.org/keywords/equivariant-map","display_name":"Equivariant map","score":0.4586181640625},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.4497992694377899},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.44501155614852905},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.34340712428092957},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.33472704887390137},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3218247890472412},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.31536605954170227},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.30491697788238525},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.28814440965652466},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.28678759932518005},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.19981297850608826},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.1007537841796875}],"concepts":[{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.8927221298217773},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6348971128463745},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.5578587055206299},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5131731629371643},{"id":"https://openalex.org/C171036898","wikidata":"https://www.wikidata.org/wiki/Q256355","display_name":"Equivariant map","level":2,"score":0.4586181640625},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.4497992694377899},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.44501155614852905},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.34340712428092957},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.33472704887390137},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3218247890472412},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.31536605954170227},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.30491697788238525},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.28814440965652466},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.28678759932518005},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.19981297850608826},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.1007537841796875},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":5,"locations":[{"id":"doi:10.1021/acs.jcim.4c01001","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01001","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:39688534","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39688534","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:11733938","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11733938","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11733938/pdf/ci4c01001.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:osti.gov:2481610","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/2481610","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"pmh:oai:osti.gov:2500283","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/2500283","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.4c01001","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01001","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G7148947613","display_name":null,"funder_award_id":"DE-AC02-05CH11231","funder_id":"https://openalex.org/F4320337547","funder_display_name":"Laboratory Directed Research and Development"}],"funders":[{"id":"https://openalex.org/F4320337547","display_name":"Laboratory Directed Research and Development","ror":"https://ror.org/01e41cf67"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W1583837637","https://openalex.org/W2000840258","https://openalex.org/W2244785476","https://openalex.org/W2413334978","https://openalex.org/W2911997094","https://openalex.org/W2931367569","https://openalex.org/W3006234984","https://openalex.org/W3034806393","https://openalex.org/W3036877262","https://openalex.org/W3045213745","https://openalex.org/W3082411326","https://openalex.org/W3105259638","https://openalex.org/W3105774298","https://openalex.org/W3165393717","https://openalex.org/W3168436232","https://openalex.org/W3177828909","https://openalex.org/W4294891977","https://openalex.org/W4323322855","https://openalex.org/W4323650483","https://openalex.org/W4362468720","https://openalex.org/W4365442601","https://openalex.org/W4376602123","https://openalex.org/W4377865925","https://openalex.org/W4386568614"],"related_works":["https://openalex.org/W1573015311","https://openalex.org/W2023036309","https://openalex.org/W2889938001","https://openalex.org/W4386509167","https://openalex.org/W4362464865","https://openalex.org/W2098840560","https://openalex.org/W4302604134","https://openalex.org/W2768880727","https://openalex.org/W2113146994","https://openalex.org/W2073081213"],"abstract_inverted_index":{"Molecular":[0],"conformer":[1,153],"generation":[2,120],"(MCG)":[3],"is":[4],"an":[5,75],"important":[6],"task":[7],"in":[8],"cheminformatics":[9],"and":[10,32,71,129,143],"drug":[11],"discovery.":[12],"The":[13],"ability":[14],"to":[15,28,47,109,156],"efficiently":[16],"generate":[17],"low-energy":[18],"3D":[19],"structures":[20],"can":[21],"avoid":[22],"expensive":[23],"quantum":[24],"mechanical":[25],"simulations,":[26],"leading":[27],"accelerated":[29],"virtual":[30],"screenings":[31],"enhanced":[33],"structural":[34],"exploration.":[35],"Several":[36],"generative":[37,158],"models":[38],"have":[39],"been":[40],"developed":[41],"for":[42,52],"MCG,":[43],"but":[44],"many":[45],"struggle":[46],"consistently":[48],"produce":[49],"high-quality":[50],"conformers":[51,135],"meaningful":[53],"downstream":[54,138],"applications.":[55],"To":[56],"address":[57],"these":[58],"issues,":[59],"we":[60,83,125],"introduce":[61],"CoarsenConf,":[62],"which":[63],"coarse-grains":[64],"molecular":[65],"graphs":[66],"based":[67],"on":[68,136],"torsional":[69],"angles":[70],"integrates":[72],"them":[73],"into":[74],"SE(3)-equivariant":[76],"hierarchical":[77],"variational":[78],"autoencoder.":[79],"Through":[80],"equivariant":[81],"coarse-graining,":[82],"aggregate":[84],"the":[85,114,127],"fine-grained":[86,111],"atomic":[87],"coordinates":[88,112],"of":[89,121,132],"subgraphs":[90],"connected":[91],"via":[92],"rotatable":[93],"bonds,":[94],"creating":[95],"a":[96,104],"variable-length":[97],"coarse-grained":[98,115],"latent":[99,116],"representation.":[100],"Our":[101],"model":[102],"uses":[103],"novel":[105],"aggregated":[106],"attention":[107],"mechanism":[108],"restore":[110],"from":[113],"representation,":[117],"enabling":[118],"efficient":[119],"accurate":[122,152],"conformers.":[123],"Furthermore,":[124],"evaluate":[126],"chemical":[128],"biochemical":[130],"quality":[131],"our":[133],"generated":[134],"multiple":[137],"applications,":[139],"including":[140],"property":[141],"prediction":[142],"large-scale":[144],"oracle-based":[145],"protein":[146],"docking.":[147],"Overall,":[148],"CoarsenConf":[149],"generates":[150],"more":[151],"ensembles":[154],"compared":[155],"prior":[157],"models.":[159]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1}],"updated_date":"2026-04-14T08:04:32.555800","created_date":"2025-10-10T00:00:00"}
