{"id":"https://openalex.org/W2960574960","doi":"https://doi.org/10.1186/s13321-019-0369-0","title":"A new topological descriptor for water network structure","display_name":"A new topological descriptor for water network structure","publication_year":2019,"publication_date":"2019-07-10","ids":{"openalex":"https://openalex.org/W2960574960","doi":"https://doi.org/10.1186/s13321-019-0369-0","mag":"2960574960","pmid":"https://pubmed.ncbi.nlm.nih.gov/31292766"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-019-0369-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-019-0369-0","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0369-0","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","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":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0369-0","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5000282762","display_name":"Lee Steinberg","orcid":"https://orcid.org/0000-0002-2831-2925"},"institutions":[{"id":"https://openalex.org/I43439940","display_name":"University of Southampton","ror":"https://ror.org/01ryk1543","country_code":"GB","type":"education","lineage":["https://openalex.org/I43439940"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Lee Steinberg","raw_affiliation_strings":["School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK"],"raw_orcid":"https://orcid.org/0000-0002-2831-2925","affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK","institution_ids":["https://openalex.org/I43439940"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002484077","display_name":"John Russo","orcid":"https://orcid.org/0000-0002-6234-6344"},"institutions":[{"id":"https://openalex.org/I36234482","display_name":"University of Bristol","ror":"https://ror.org/0524sp257","country_code":"GB","type":"education","lineage":["https://openalex.org/I36234482"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"John Russo","raw_affiliation_strings":["School of Mathematics, University of Bristol, Bristol, UK"],"raw_orcid":"https://orcid.org/0000-0002-6234-6344","affiliations":[{"raw_affiliation_string":"School of Mathematics, University of Bristol, Bristol, UK","institution_ids":["https://openalex.org/I36234482"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5025830443","display_name":"Jeremy G. Frey","orcid":"https://orcid.org/0000-0003-0842-4302"},"institutions":[{"id":"https://openalex.org/I43439940","display_name":"University of Southampton","ror":"https://ror.org/01ryk1543","country_code":"GB","type":"education","lineage":["https://openalex.org/I43439940"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Jeremy Frey","raw_affiliation_strings":["School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK. J.G.Frey@soton.ac.uk","School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK"],"raw_orcid":"https://orcid.org/0000-0003-0842-4302","affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK. J.G.Frey@soton.ac.uk","institution_ids":["https://openalex.org/I43439940"]},{"raw_affiliation_string":"School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK","institution_ids":["https://openalex.org/I43439940"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5025830443"],"corresponding_institution_ids":["https://openalex.org/I43439940"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":2.2237,"has_fulltext":true,"cited_by_count":20,"citation_normalized_percentile":{"value":0.89062037,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"11","issue":"1","first_page":"48","last_page":"48"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12536","display_name":"Topological and Geometric Data Analysis","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T12536","display_name":"Topological and Geometric Data Analysis","score":0.9998000264167786,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9704999923706055,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/persistent-homology","display_name":"Persistent homology","score":0.8801186084747314},{"id":"https://openalex.org/keywords/topological-data-analysis","display_name":"Topological data analysis","score":0.6836206316947937},{"id":"https://openalex.org/keywords/formalism","display_name":"Formalism (music)","score":0.5960391759872437},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4702678620815277},{"id":"https://openalex.org/keywords/homology","display_name":"Homology (biology)","score":0.4652017056941986},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.44859209656715393},{"id":"https://openalex.org/keywords/topology","display_name":"Topology (electrical circuits)","score":0.4255143105983734},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.380700945854187},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.33546286821365356},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3009774684906006},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.2772652208805084},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.27009275555610657},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.20163875818252563},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1762983500957489}],"concepts":[{"id":"https://openalex.org/C2874115","wikidata":"https://www.wikidata.org/wiki/Q17099562","display_name":"Persistent homology","level":2,"score":0.8801186084747314},{"id":"https://openalex.org/C2776477805","wikidata":"https://www.wikidata.org/wiki/Q4460773","display_name":"Topological data analysis","level":2,"score":0.6836206316947937},{"id":"https://openalex.org/C73301696","wikidata":"https://www.wikidata.org/wiki/Q5469984","display_name":"Formalism (music)","level":3,"score":0.5960391759872437},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4702678620815277},{"id":"https://openalex.org/C165525559","wikidata":"https://www.wikidata.org/wiki/Q224180","display_name":"Homology (biology)","level":3,"score":0.4652017056941986},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.44859209656715393},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.4255143105983734},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.380700945854187},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.33546286821365356},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3009774684906006},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2772652208805084},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.27009275555610657},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.20163875818252563},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1762983500957489},{"id":"https://openalex.org/C558565934","wikidata":"https://www.wikidata.org/wiki/Q2743","display_name":"Musical","level":2,"score":0.0},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0},{"id":"https://openalex.org/C142362112","wikidata":"https://www.wikidata.org/wiki/Q735","display_name":"Art","level":0,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"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/C153349607","wikidata":"https://www.wikidata.org/wiki/Q36649","display_name":"Visual arts","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[],"locations_count":8,"locations":[{"id":"doi:10.1186/s13321-019-0369-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-019-0369-0","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0369-0","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","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":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:31292766","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31292766","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 cheminformatics","raw_type":null},{"id":"pmh:oai:research-information.bris.ac.uk:openaire_cris_publications/4e846ca3-bea5-4f0e-8679-2385d755dd49","is_oa":true,"landing_page_url":"https://research-information.bris.ac.uk/en/publications/4e846ca3-bea5-4f0e-8679-2385d755dd49","pdf_url":null,"source":{"id":"https://openalex.org/S7407055359","display_name":"Explore Bristol Research","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Steinberg, L, Russo, J & Frey, J 2019, 'A new topological descriptor for water network structure', Journal of Cheminformatics, vol. 11, no. 1, 48. https://doi.org/10.1186/s13321-019-0369-0","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:eprints.soton.ac.uk:432376","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306401019","display_name":"ePrints Soton (University of Southampton)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I43439940","host_organization_name":"University of Southampton","host_organization_lineage":["https://openalex.org/I43439940"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"Article"},{"id":"pmh:oai:doaj.org/article:c05387efed4b4689801945902384551f","is_oa":true,"landing_page_url":"https://doaj.org/article/c05387efed4b4689801945902384551f","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,"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":"Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-11 (2019)","raw_type":"article"},{"id":"pmh:oai:iris.uniroma1.it:11573/1415721","is_oa":true,"landing_page_url":"http://hdl.handle.net/11573/1415721","pdf_url":null,"source":{"id":"https://openalex.org/S4377196107","display_name":"IRIS Research product catalog (Sapienza University of Rome)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"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":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pubmedcentral.nih.gov:6617667","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/6617667","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:research-information.bris.ac.uk:publications/4e846ca3-bea5-4f0e-8679-2385d755dd49","is_oa":true,"landing_page_url":"https://hdl.handle.net/1983/4e846ca3-bea5-4f0e-8679-2385d755dd49","pdf_url":null,"source":{"id":"https://openalex.org/S4306400895","display_name":"Bristol Research (University of Bristol)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I36234482","host_organization_name":"University of Bristol","host_organization_lineage":["https://openalex.org/I36234482"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":""}],"best_oa_location":{"id":"doi:10.1186/s13321-019-0369-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-019-0369-0","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0369-0","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","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":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.8500000238418579,"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6"}],"awards":[{"id":"https://openalex.org/G1198808071","display_name":"EPSRC Centre for Doctoral Training in Theory and Modelling in Chemical Sciences.","funder_award_id":"EP/L015722/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G1913228691","display_name":null,"funder_award_id":"DLV-759187","funder_id":"https://openalex.org/F4320334678","funder_display_name":"European Research Council"},{"id":"https://openalex.org/G303163932","display_name":null,"funder_award_id":"EP/N014189","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G3069159407","display_name":null,"funder_award_id":"EP/S000356/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G5477962936","display_name":null,"funder_award_id":"EP/L015722","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G6867062684","display_name":null,"funder_award_id":"EP/N014189/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G6890943872","display_name":"Joining the dots: from data to insight","funder_award_id":"EP/N014189/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320320006","display_name":"Royal Society","ror":"https://ror.org/03wnrjx87"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F4320334678","display_name":"European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2960574960.pdf","grobid_xml":"https://content.openalex.org/works/W2960574960.grobid-xml"},"referenced_works_count":60,"referenced_works":["https://openalex.org/W28435248","https://openalex.org/W1573051457","https://openalex.org/W1957046493","https://openalex.org/W1968688544","https://openalex.org/W1976499671","https://openalex.org/W1983200830","https://openalex.org/W1997676547","https://openalex.org/W2000196463","https://openalex.org/W2017417570","https://openalex.org/W2024726841","https://openalex.org/W2028432360","https://openalex.org/W2037782625","https://openalex.org/W2042183915","https://openalex.org/W2049419548","https://openalex.org/W2049475242","https://openalex.org/W2050861099","https://openalex.org/W2060079863","https://openalex.org/W2061481072","https://openalex.org/W2071391326","https://openalex.org/W2093381148","https://openalex.org/W2095151209","https://openalex.org/W2096153455","https://openalex.org/W2122974066","https://openalex.org/W2124511088","https://openalex.org/W2135610119","https://openalex.org/W2146038884","https://openalex.org/W2149185044","https://openalex.org/W2168629258","https://openalex.org/W2285381155","https://openalex.org/W2408772186","https://openalex.org/W2424211690","https://openalex.org/W2579673933","https://openalex.org/W2582624922","https://openalex.org/W2609281592","https://openalex.org/W2613392566","https://openalex.org/W2613791983","https://openalex.org/W2725970836","https://openalex.org/W2733638363","https://openalex.org/W2741292700","https://openalex.org/W2771559100","https://openalex.org/W2783014944","https://openalex.org/W2789508404","https://openalex.org/W2803512450","https://openalex.org/W2932771323","https://openalex.org/W2963500939","https://openalex.org/W2963806772","https://openalex.org/W2963809284","https://openalex.org/W2963833291","https://openalex.org/W2964237352","https://openalex.org/W2964311945","https://openalex.org/W2977286272","https://openalex.org/W3004762888","https://openalex.org/W3012535303","https://openalex.org/W3013843370","https://openalex.org/W3100605491","https://openalex.org/W3106177497","https://openalex.org/W3217646106","https://openalex.org/W4229974947","https://openalex.org/W4242404912","https://openalex.org/W6600804206"],"related_works":["https://openalex.org/W2886923060","https://openalex.org/W2887690685","https://openalex.org/W3120766012","https://openalex.org/W3204835693","https://openalex.org/W4287394697","https://openalex.org/W3119689987","https://openalex.org/W3137224016","https://openalex.org/W3128725485","https://openalex.org/W4295883750","https://openalex.org/W4206186921"],"abstract_inverted_index":{"Bulk":[0],"water":[1,11,126,247,288],"molecular":[2],"dynamics":[3],"simulations":[4,182],"based":[5],"on":[6,197,274],"a":[7,47,80,107,116,177,207,225,239,272,285],"series":[8,48,178],"of":[9,26,36,49,96,101,109,136,176,179,190,194,211,231,246,277],"atomistic":[10,150,185],"potentials":[12,151,186],"(TIP3P,":[13],"TIP4P/Ew,":[14],"SPC/E":[15],"and":[16,187,248,255,279],"OPC)":[17],"are":[18,43,57,128,170],"compared":[19],"using":[20,63],"new":[21,241],"techniques":[22,283],"from":[23,39,52],"the":[24,53,60,64,88,94,99,155,174,184,188,192,198,218,232,244,267,275],"field":[25],"topological":[27,31],"data":[28],"analysis.":[29],"The":[30,165,235],"invariants":[32],"(the":[33,75],"different":[34,134],"degrees":[35,135],"homology)":[37],"derived":[38],"each":[40],"simulation":[41,61],"frame":[42],"used":[44,172],"to":[45,78,130,133,146,183,259,263],"create":[46],"persistence":[50,65,168],"diagrams":[51],"atomic":[54],"positions.":[55],"These":[56],"averaged":[58],"over":[59],"time":[62],"image":[66],"formalism,":[67],"before":[68],"being":[69,217],"normalised":[70,167],"by":[71,104],"their":[72],"total":[73],"magnitude":[74],"L1":[76,166],"norm)":[77],"ensure":[79],"size":[81],"independent":[82],"descriptor":[83,286],"(L1NPI).":[84],"We":[85,269],"demonstrate":[86],"that":[87,123,158],"L1NPI":[89,204,229,236],"formalism":[90,237],"is":[91,121,144,154,200,224,252],"suitable":[92],"for":[93,243,287],"analysis":[95,245],"systems":[97],"where":[98],"number":[100],"molecules":[102],"varies":[103],"at":[105],"least":[106],"factor":[108],"10.":[110],"Using":[111],"standard":[112],"machine":[113],"learning":[114],"techniques,":[115],"basic":[117],"linear":[118],"SVM,":[119],"it":[120],"shown":[122,258],"differences":[124],"in":[125,160,173,203,209,228,266],"models":[127],"able":[129,145],"be":[131],"isolated":[132],"homology.":[137,164],"In":[138],"particular,":[139],"whereas":[140],"first":[141],"degree":[142,163],"homology":[143,282],"distinguish":[147],"between":[148],"all":[149],"studied,":[152],"OPC":[153],"only":[156],"potential":[157,181],"differs":[159],"its":[161],"second":[162],"images":[169],"then":[171],"comparison":[175],"Stillinger-Weber":[180],"effects":[189],"changing":[191],"strength":[193,215],"three-body":[195],"interactions":[196],"structures":[199,212,265],"easily":[201],"evident":[202],"space,":[205],"with":[206],"reduction":[208],"variance":[210],"as":[213,262,284],"interaction":[214],"increases":[216],"most":[219],"obvious":[220],"result.":[221],"Furthermore,":[222],"there":[223],"clear":[226],"tracking":[227],"space":[230],"\u03bb":[233],"parameter.":[234],"presents":[238],"useful":[240],"technique":[242],"other":[249,280],"materials.":[250],"It":[251],"approximately":[253],"size-independent,":[254],"has":[256],"been":[257],"contain":[260],"information":[261],"real":[264],"system.":[268],"finally":[270],"present":[271],"perspective":[273],"use":[276],"L1NPIs":[278],"persistent":[281],"solubility.":[289]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":4}],"updated_date":"2026-06-19T15:47:20.252518","created_date":"2025-10-10T00:00:00"}
