{"id":"https://openalex.org/W4308586705","doi":"https://doi.org/10.1038/s41524-022-00906-4","title":"RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics","display_name":"RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics","publication_year":2022,"publication_date":"2022-11-08","ids":{"openalex":"https://openalex.org/W4308586705","doi":"https://doi.org/10.1038/s41524-022-00906-4"},"language":"en","primary_location":{"id":"doi:10.1038/s41524-022-00906-4","doi":"https://doi.org/10.1038/s41524-022-00906-4","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s41524-022-00906-4","pdf_url":"https://www.nature.com/articles/s41524-022-00906-4.pdf","source":{"id":"https://openalex.org/S4210232664","display_name":"npj Computational Materials","issn_l":"2057-3960","issn":["2057-3960"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-a","jufo-1","norway-1","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"npj Computational Materials","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.nature.com/articles/s41524-022-00906-4.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5046531978","display_name":"Yoshihiro Hayashi","orcid":"https://orcid.org/0000-0002-7650-4083","observed_orcids":["https://orcid.org/0000-0002-7650-4083"]},"institutions":[{"id":"https://openalex.org/I4210134673","display_name":"The Institute of Statistical Mathematics","ror":"https://ror.org/03jcejr58","country_code":"JP","type":"facility","lineage":["https://openalex.org/I1319490839","https://openalex.org/I4210134673","https://openalex.org/I4210158934"]},{"id":"https://openalex.org/I4210158934","display_name":"Research Organization of Information and Systems","ror":"https://ror.org/04p4e8t29","country_code":"JP","type":"facility","lineage":["https://openalex.org/I1319490839","https://openalex.org/I4210158934"]},{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Yoshihiro Hayashi","raw_affiliation_strings":["Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo, 113-8656, Japan","The Institute of Statistical Mathematics (ISM), Research Organization of Information and Systems, 10-3 Midori-cho, Tachikawa, Tokyo, 190-8562, Japan"],"raw_orcid":"https://orcid.org/0000-0002-7650-4083","affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo, 113-8656, Japan","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"The Institute of Statistical Mathematics (ISM), Research Organization of Information and Systems, 10-3 Midori-cho, Tachikawa, Tokyo, 190-8562, Japan","institution_ids":["https://openalex.org/I4210134673","https://openalex.org/I4210158934"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040393990","display_name":"Junichiro Shiomi","orcid":"https://orcid.org/0000-0002-3552-4555","observed_orcids":["https://orcid.org/0000-0002-3552-4555","https://orcid.org/0000-0003-2733-9349"]},"institutions":[{"id":"https://openalex.org/I4210134673","display_name":"The Institute of Statistical Mathematics","ror":"https://ror.org/03jcejr58","country_code":"JP","type":"facility","lineage":["https://openalex.org/I1319490839","https://openalex.org/I4210134673","https://openalex.org/I4210158934"]},{"id":"https://openalex.org/I4210158934","display_name":"Research Organization of Information and Systems","ror":"https://ror.org/04p4e8t29","country_code":"JP","type":"facility","lineage":["https://openalex.org/I1319490839","https://openalex.org/I4210158934"]},{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Junichiro Shiomi","raw_affiliation_strings":["Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo, 113-8656, Japan","Institute of Engineering Innovation, The University of Tokyo, 2-11 Yayoi, Bunkyo-ku, Tokyo, 113-0032, Japan","The Institute of Statistical Mathematics (ISM), Research Organization of Information and Systems, 10-3 Midori-cho, Tachikawa, Tokyo, 190-8562, Japan"],"raw_orcid":"https://orcid.org/0000-0002-3552-4555","affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo, 113-8656, Japan","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"Institute of Engineering Innovation, The University of Tokyo, 2-11 Yayoi, Bunkyo-ku, Tokyo, 113-0032, Japan","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"The Institute of Statistical Mathematics (ISM), Research Organization of Information and Systems, 10-3 Midori-cho, Tachikawa, Tokyo, 190-8562, Japan","institution_ids":["https://openalex.org/I4210134673","https://openalex.org/I4210158934"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058480395","display_name":"Junko Morikawa","orcid":"https://orcid.org/0000-0002-9530-9478","observed_orcids":["https://orcid.org/0000-0002-9530-9478"]},"institutions":[{"id":"https://openalex.org/I114531698","display_name":"Tokyo Institute of Technology","ror":"https://ror.org/0112mx960","country_code":"JP","type":"education","lineage":["https://openalex.org/I114531698","https://openalex.org/I4400009020"]},{"id":"https://openalex.org/I4210134673","display_name":"The Institute of Statistical Mathematics","ror":"https://ror.org/03jcejr58","country_code":"JP","type":"facility","lineage":["https://openalex.org/I1319490839","https://openalex.org/I4210134673","https://openalex.org/I4210158934"]},{"id":"https://openalex.org/I4210158934","display_name":"Research Organization of Information and Systems","ror":"https://ror.org/04p4e8t29","country_code":"JP","type":"facility","lineage":["https://openalex.org/I1319490839","https://openalex.org/I4210158934"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Junko Morikawa","raw_affiliation_strings":["Department of Materials Science and Engineering, School of Materials and Chemical Technology, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo, 152-8552, Japan","The Institute of Statistical Mathematics (ISM), Research Organization of Information and Systems, 10-3 Midori-cho, Tachikawa, Tokyo, 190-8562, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Science and Engineering, School of Materials and Chemical Technology, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo, 152-8552, Japan","institution_ids":["https://openalex.org/I114531698"]},{"raw_affiliation_string":"The Institute of Statistical Mathematics (ISM), Research Organization of Information and Systems, 10-3 Midori-cho, Tachikawa, Tokyo, 190-8562, Japan","institution_ids":["https://openalex.org/I4210134673","https://openalex.org/I4210158934"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5031629643","display_name":"Ryo Yoshida","orcid":"https://orcid.org/0000-0001-8092-0162","observed_orcids":["https://orcid.org/0000-0001-8092-0162"]},"institutions":[{"id":"https://openalex.org/I200475212","display_name":"The Graduate University for Advanced Studies, SOKENDAI","ror":"https://ror.org/0516ah480","country_code":"JP","type":"education","lineage":["https://openalex.org/I200475212"]},{"id":"https://openalex.org/I205401836","display_name":"National Institute for Materials Science","ror":"https://ror.org/026v1ze26","country_code":"JP","type":"facility","lineage":["https://openalex.org/I205401836"]},{"id":"https://openalex.org/I4210134673","display_name":"The Institute of Statistical Mathematics","ror":"https://ror.org/03jcejr58","country_code":"JP","type":"facility","lineage":["https://openalex.org/I1319490839","https://openalex.org/I4210134673","https://openalex.org/I4210158934"]},{"id":"https://openalex.org/I4210158934","display_name":"Research Organization of Information and Systems","ror":"https://ror.org/04p4e8t29","country_code":"JP","type":"facility","lineage":["https://openalex.org/I1319490839","https://openalex.org/I4210158934"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Ryo Yoshida","raw_affiliation_strings":["Department of Statistical Science, School of Multidisciplinary Science, The Graduate University of Advanced Studies (SOKENDAI), 10-3 Midori-cho, Tachikawa, Tokyo, 190-8562, Japan","Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki, 305-0047, Japan","The Institute of Statistical Mathematics (ISM), Research Organization of Information and Systems, 10-3 Midori-cho, Tachikawa, Tokyo, 190-8562, Japan"],"raw_orcid":"https://orcid.org/0000-0001-8092-0162","affiliations":[{"raw_affiliation_string":"Department of Statistical Science, School of Multidisciplinary Science, The Graduate University of Advanced Studies (SOKENDAI), 10-3 Midori-cho, Tachikawa, Tokyo, 190-8562, Japan","institution_ids":["https://openalex.org/I200475212"]},{"raw_affiliation_string":"Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki, 305-0047, Japan","institution_ids":["https://openalex.org/I205401836"]},{"raw_affiliation_string":"The Institute of Statistical Mathematics (ISM), Research Organization of Information and Systems, 10-3 Midori-cho, Tachikawa, Tokyo, 190-8562, Japan","institution_ids":["https://openalex.org/I4210134673","https://openalex.org/I4210158934"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5031629643","https://openalex.org/A5046531978"],"corresponding_institution_ids":["https://openalex.org/I200475212","https://openalex.org/I205401836","https://openalex.org/I4210134673","https://openalex.org/I4210158934","https://openalex.org/I74801974"],"apc_list":{"value":3090,"currency":"USD","value_usd":3090},"apc_paid":{"value":3090,"currency":"USD","value_usd":3090},"fwci":6.7408,"has_fulltext":true,"cited_by_count":146,"citation_normalized_percentile":{"value":0.98571759,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":93,"max":100},"biblio":{"volume":"8","issue":"1","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":0.9994999766349792,"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":0.9994999766349792,"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/T11277","display_name":"Thermal properties of materials","score":0.00019999999494757503,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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-informatics","display_name":"polymer informatics","score":0.7820000052452087},{"id":"https://openalex.org/keywords/amorphous-polymers","display_name":"amorphous polymers","score":0.9300000071525574},{"id":"https://openalex.org/keywords/materials-database","display_name":"materials database","score":0.703000009059906},{"id":"https://openalex.org/keywords/thermal-conductivity","display_name":"thermal conductivity","score":0.7120000123977661},{"id":"https://openalex.org/keywords/machine-learning-calibration","display_name":"machine learning calibration","score":0.6209999918937683},{"id":"https://openalex.org/keywords/high-throughput-simulation","display_name":"high-throughput simulation","score":0.7269999980926514}],"concepts":[{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.6652718782424927},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6618170142173767},{"id":"https://openalex.org/C56052488","wikidata":"https://www.wikidata.org/wiki/Q103382","display_name":"Amorphous solid","level":2,"score":0.6438881754875183},{"id":"https://openalex.org/C97346530","wikidata":"https://www.wikidata.org/wiki/Q487005","display_name":"Thermal conductivity","level":2,"score":0.6323058605194092},{"id":"https://openalex.org/C172100665","wikidata":"https://www.wikidata.org/wiki/Q7465774","display_name":"Thermal conduction","level":2,"score":0.5274855494499207},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4649900794029236},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.42851948738098145},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3346881866455078},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.233911395072937},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.21375185251235962},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.1538766622543335},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.12935644388198853},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1012285053730011}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1038/s41524-022-00906-4","doi":"https://doi.org/10.1038/s41524-022-00906-4","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s41524-022-00906-4","pdf_url":"https://www.nature.com/articles/s41524-022-00906-4.pdf","source":{"id":"https://openalex.org/S4210232664","display_name":"npj Computational Materials","issn_l":"2057-3960","issn":["2057-3960"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-a","jufo-1","norway-1","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"npj Computational Materials","raw_type":"journal-article"},{"id":"pmh:oai:arXiv.org:2203.14090","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2203.14090","pdf_url":"https://arxiv.org/pdf/2203.14090","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"pmh:oai:doaj.org/article:c9960d2342504cb39bd18ac129b53210","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/c9960d2342504cb39bd18ac129b53210","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"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-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"npj Computational Materials, Vol 8, Iss 1, Pp 1-15 (2022)","raw_type":"article"},{"id":"doi:10.48550/arxiv.2203.14090","doi":"https://doi.org/10.48550/arxiv.2203.14090","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2203.14090","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":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1038/s41524-022-00906-4","doi":"https://doi.org/10.1038/s41524-022-00906-4","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s41524-022-00906-4","pdf_url":"https://www.nature.com/articles/s41524-022-00906-4.pdf","source":{"id":"https://openalex.org/S4210232664","display_name":"npj Computational Materials","issn_l":"2057-3960","issn":["2057-3960"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-a","jufo-1","norway-1","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"npj Computational Materials","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1809563441","display_name":null,"funder_award_id":"JPMJCR19I3","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G1838689680","display_name":null,"funder_award_id":"19H05820","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G1919906462","display_name":"Discovery of innovative functional materials using state-of-the-art machine learning","funder_award_id":"19H01132","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G2043847325","display_name":null,"funder_award_id":"JPMJCR19I3","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"},{"id":"https://openalex.org/G3006590441","display_name":null,"funder_award_id":"19H01132","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"},{"id":"https://openalex.org/G3360682306","display_name":null,"funder_award_id":"JPMJCR19I3","funder_id":"https://openalex.org/F4320338075","funder_display_name":"Core Research for Evolutional Science and Technology"},{"id":"https://openalex.org/G4267379324","display_name":null,"funder_award_id":"hp210264","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"},{"id":"https://openalex.org/G6718509927","display_name":null,"funder_award_id":"CREST","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G7802309305","display_name":"Establishment of a foundation for polymer material design by integrating data science and molecular simulation","funder_award_id":"22K11949","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G7879866177","display_name":null,"funder_award_id":"CREST","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"}],"funders":[{"id":"https://openalex.org/F4320311508","display_name":"National Institute of Advanced Industrial Science and Technology","ror":"https://ror.org/01703db54"},{"id":"https://openalex.org/F4320320912","display_name":"Ministry of Education, Culture, Sports, Science and Technology","ror":"https://ror.org/048rj2z13"},{"id":"https://openalex.org/F4320322832","display_name":"University of Tokyo","ror":"https://ror.org/057zh3y96"},{"id":"https://openalex.org/F4320334764","display_name":"Japan Society for the Promotion of Science","ror":"https://ror.org/00hhkn466"},{"id":"https://openalex.org/F4320334904","display_name":"National Institute for Materials Science","ror":"https://ror.org/026v1ze26"},{"id":"https://openalex.org/F4320335125","display_name":"RIKEN","ror":"https://ror.org/01sjwvz98"},{"id":"https://openalex.org/F4320338075","display_name":"Core Research for Evolutional Science and Technology","ror":"https://ror.org/00097mb19"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4308586705.pdf","grobid_xml":"https://content.openalex.org/works/W4308586705.grobid-xml"},"referenced_works_count":63,"referenced_works":["https://openalex.org/W1971275758","https://openalex.org/W1975708211","https://openalex.org/W1976161355","https://openalex.org/W1982001674","https://openalex.org/W1984994707","https://openalex.org/W1988037271","https://openalex.org/W1992985800","https://openalex.org/W2011079470","https://openalex.org/W2018470441","https://openalex.org/W2027408247","https://openalex.org/W2033990154","https://openalex.org/W2041902442","https://openalex.org/W2044490585","https://openalex.org/W2049996223","https://openalex.org/W2050031783","https://openalex.org/W2052818547","https://openalex.org/W2058363175","https://openalex.org/W2058938611","https://openalex.org/W2080635178","https://openalex.org/W2096747776","https://openalex.org/W2106140689","https://openalex.org/W2134329894","https://openalex.org/W2146561272","https://openalex.org/W2147993766","https://openalex.org/W2151693956","https://openalex.org/W2164318957","https://openalex.org/W2234021583","https://openalex.org/W2244785476","https://openalex.org/W2278970271","https://openalex.org/W2418973097","https://openalex.org/W2726184500","https://openalex.org/W2754122850","https://openalex.org/W2780553247","https://openalex.org/W2786672974","https://openalex.org/W2883528235","https://openalex.org/W2895965042","https://openalex.org/W2901531754","https://openalex.org/W2908609756","https://openalex.org/W2945961439","https://openalex.org/W2952832141","https://openalex.org/W2963807552","https://openalex.org/W2964981650","https://openalex.org/W2968923792","https://openalex.org/W2973074478","https://openalex.org/W2975977534","https://openalex.org/W2976102057","https://openalex.org/W3011894284","https://openalex.org/W3024385728","https://openalex.org/W3042722891","https://openalex.org/W3048087219","https://openalex.org/W3095028680","https://openalex.org/W3096386116","https://openalex.org/W3113492468","https://openalex.org/W3125983160","https://openalex.org/W3176473176","https://openalex.org/W3186698186","https://openalex.org/W3201073812","https://openalex.org/W3210003185","https://openalex.org/W4200108062","https://openalex.org/W4220661692","https://openalex.org/W4221085453","https://openalex.org/W4226058880","https://openalex.org/W4232640445"],"related_works":["https://openalex.org/W7146337606","https://openalex.org/W4403589518","https://openalex.org/W3197217428","https://openalex.org/W4406916876","https://openalex.org/W2291908932","https://openalex.org/W3033817172","https://openalex.org/W6930114985","https://openalex.org/W2883528235","https://openalex.org/W7208567520","https://openalex.org/W2331800787"],"abstract_inverted_index":{"Abstract":[0],"The":[1,69],"spread":[2],"of":[3,20,42,54,128,134,149],"data-driven":[4],"materials":[5,14,129],"research":[6],"has":[7,23],"increased":[8],"the":[9,18,39,80,83,88,100,126,132,147],"need":[10],"for":[11,63,138],"systematically":[12,73],"designed":[13],"property":[15,136],"databases.":[16],"However,":[17],"development":[19,148],"polymer":[21,150],"databases":[22,137],"lagged":[24],"far":[25],"behind":[26],"other":[27],"material":[28],"systems.":[29],"We":[30],"present":[31],"RadonPy,":[32],"an":[33],"open-source":[34],"library":[35],"that":[36],"can":[37],"automate":[38],"complete":[40],"process":[41],"all-atom":[43],"classical":[44],"molecular":[45],"dynamics":[46],"(MD)":[47],"simulations":[48],"applicable":[49],"to":[50,78,125],"a":[51,95],"wide":[52],"variety":[53],"polymeric":[55],"materials.":[56],"Herein,":[57],"15":[58],"different":[59],"properties":[60,71,90],"were":[61,72,91],"calculated":[62],"more":[64],"than":[65],"1000":[66],"amorphous":[67,107],"polymers.":[68],"MD-calculated":[70,89],"compared":[74],"with":[75,109],"experimental":[76],"data":[77,102],"validate":[79],"calculation":[81],"conditions;":[82],"bias":[84],"and":[85,120],"variance":[86],"in":[87],"successfully":[92],"calibrated":[93],"by":[94],"machine":[96],"learning":[97],"technique.":[98],"During":[99],"high-throughput":[101],"production,":[103],"we":[104],"identified":[105],"eight":[106],"polymers":[108],"extremely":[110],"high":[111],"thermal":[112],"conductivity":[113],"(>0.4":[114],"W":[115],"\u2219":[116,118],"m\u20131":[117],"K\u20131)":[119],"their":[121],"underlying":[122],"mechanisms.":[123],"Similar":[124],"advancement":[127],"informatics":[130],"since":[131],"advent":[133],"computational":[135],"inorganic":[139],"crystals,":[140],"database":[141],"construction":[142],"using":[143],"RadonPy":[144],"will":[145],"promote":[146],"informatics.":[151]},"counts_by_year":[{"year":2026,"cited_by_count":44},{"year":2025,"cited_by_count":47},{"year":2024,"cited_by_count":37},{"year":2023,"cited_by_count":16},{"year":2022,"cited_by_count":2}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2022-11-12T00:00:00"}