{"id":"https://openalex.org/W7217294706","doi":null,"title":"Unsupervised Learning of the Structure and Dynamics of Liquid Water","display_name":"Unsupervised Learning of the Structure and Dynamics of Liquid Water","publication_year":2022,"publication_date":"2022-02-28","ids":{"openalex":"https://openalex.org/W7217294706"},"language":"en","primary_location":{"id":"pmh:oai:iris.sissa.it:20.500.11767/126509","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/20.500.11767/126509","pdf_url":"https://iris.sissa.it/bitstream/20.500.11767/126509/1/PhD_Thesis%20.pdf","source":{"id":"https://openalex.org/S7407055192","display_name":"SDL","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"volume":null,"type":"article","is_traditional":true,"indexed_in":[],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://iris.sissa.it/bitstream/20.500.11767/126509/1/PhD_Thesis%20.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5086792244","display_name":"Adu Offei-Danso","orcid":"https://orcid.org/0000-0002-8035-0769","observed_orcids":["https://orcid.org/0000-0002-8035-0769"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Offei-Danso, Adu","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5086792244"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.14419998,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"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/T10474","display_name":"Material Dynamics and Properties","score":0.4927000105381012,"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/T10474","display_name":"Material Dynamics and Properties","score":0.4927000105381012,"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":0.17180000245571136,"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"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.12099999934434891,"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/liquid-water","display_name":"liquid water","score":0.9539999961853027},{"id":"https://openalex.org/keywords/hydrogen-bond-network","display_name":"hydrogen bond network","score":0.9800000190734863},{"id":"https://openalex.org/keywords/free-energy-landscape","display_name":"free energy landscape","score":0.9620000123977661},{"id":"https://openalex.org/keywords/unsupervised-learning","display_name":"unsupervised learning","score":0.7789999842643738},{"id":"https://openalex.org/keywords/dimensionality-reduction","display_name":"dimensionality reduction","score":0.9169999957084656},{"id":"https://openalex.org/keywords/clustering","display_name":"clustering","score":0.9430000185966492},{"id":"https://openalex.org/keywords/orientational-fluctuations","display_name":"orientational fluctuations","score":0.7260000109672546},{"id":"https://openalex.org/keywords/reorientational-dynamics","display_name":"reorientational dynamics","score":0.9139999747276306},{"id":"https://openalex.org/keywords/critical-point-of-water","display_name":"water critical point","score":0.6179999709129333},{"id":"https://openalex.org/keywords/local-density-fluctuations","display_name":"local density fluctuations","score":0.640999972820282},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"molecular dynamics","score":0.7639999985694885}],"concepts":[{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5910000205039978},{"id":"https://openalex.org/C111030470","wikidata":"https://www.wikidata.org/wiki/Q1430460","display_name":"Curse of dimensionality","level":2,"score":0.5831000208854675},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.49399998784065247},{"id":"https://openalex.org/C8038995","wikidata":"https://www.wikidata.org/wiki/Q1152135","display_name":"Unsupervised learning","level":2,"score":0.48579999804496765},{"id":"https://openalex.org/C73555534","wikidata":"https://www.wikidata.org/wiki/Q622825","display_name":"Cluster analysis","level":2,"score":0.45750001072883606},{"id":"https://openalex.org/C2989277613","wikidata":"https://www.wikidata.org/wiki/Q283","display_name":"Liquid water","level":2,"score":0.45190000534057617},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4350000023841858},{"id":"https://openalex.org/C119621388","wikidata":"https://www.wikidata.org/wiki/Q5377166","display_name":"Energy landscape","level":2,"score":0.3912000060081482},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.37720000743865967},{"id":"https://openalex.org/C180205008","wikidata":"https://www.wikidata.org/wiki/Q159190","display_name":"Amplitude","level":2,"score":0.3752000033855438},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.373199999332428},{"id":"https://openalex.org/C100339178","wikidata":"https://www.wikidata.org/wiki/Q2548752","display_name":"Collective behavior","level":2,"score":0.3684999942779541},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.3666999936103821},{"id":"https://openalex.org/C119049451","wikidata":"https://www.wikidata.org/wiki/Q3318070","display_name":"Water model","level":3,"score":0.35690000653266907},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.34940001368522644},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.3483000099658966},{"id":"https://openalex.org/C28719098","wikidata":"https://www.wikidata.org/wiki/Q44946","display_name":"Point (geometry)","level":2,"score":0.3368000090122223},{"id":"https://openalex.org/C123757187","wikidata":"https://www.wikidata.org/wiki/Q9195957","display_name":"Network dynamics","level":2,"score":0.3328000009059906},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3138999938964844},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.3052999973297119},{"id":"https://openalex.org/C182306322","wikidata":"https://www.wikidata.org/wiki/Q1779371","display_name":"Order (exchange)","level":2,"score":0.28850001096725464},{"id":"https://openalex.org/C2778802280","wikidata":"https://www.wikidata.org/wiki/Q6478447","display_name":"Properties of water","level":2,"score":0.28519999980926514},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.2782999873161316},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.2727000117301941},{"id":"https://openalex.org/C196298200","wikidata":"https://www.wikidata.org/wiki/Q577705","display_name":"Critical point (mathematics)","level":2,"score":0.25870001316070557},{"id":"https://openalex.org/C70518039","wikidata":"https://www.wikidata.org/wiki/Q16000077","display_name":"Dimensionality reduction","level":2,"score":0.25110000371932983}],"mesh":[],"locations_count":1,"locations":[{"id":"pmh:oai:iris.sissa.it:20.500.11767/126509","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/20.500.11767/126509","pdf_url":"https://iris.sissa.it/bitstream/20.500.11767/126509/1/PhD_Thesis%20.pdf","source":{"id":"https://openalex.org/S7407055192","display_name":"SDL","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:iris.sissa.it:20.500.11767/126509","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/20.500.11767/126509","pdf_url":"https://iris.sissa.it/bitstream/20.500.11767/126509/1/PhD_Thesis%20.pdf","source":{"id":"https://openalex.org/S7407055192","display_name":"SDL","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320894","display_name":"Abdus Salam International Centre for Theoretical Physics","ror":"https://ror.org/009gyvm78"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7217294706.pdf","grobid_xml":"https://content.openalex.org/works/W7217294706.grobid-xml"},"referenced_works_count":23,"referenced_works":["https://openalex.org/W1965555277","https://openalex.org/W2000688419","https://openalex.org/W2008659471","https://openalex.org/W2086079563","https://openalex.org/W2121715881","https://openalex.org/W2302648258","https://openalex.org/W2315598334","https://openalex.org/W2345285865","https://openalex.org/W2414770363","https://openalex.org/W2520205627","https://openalex.org/W2774299627","https://openalex.org/W2786672974","https://openalex.org/W2788251668","https://openalex.org/W2902652978","https://openalex.org/W2902860853","https://openalex.org/W2938558362","https://openalex.org/W2962993267","https://openalex.org/W3005168990","https://openalex.org/W3010340553","https://openalex.org/W3042639640","https://openalex.org/W3043384614","https://openalex.org/W3135134815","https://openalex.org/W4226180365"],"related_works":["https://openalex.org/W4224996651","https://openalex.org/W7218107218","https://openalex.org/W2013872752","https://openalex.org/W2004520885","https://openalex.org/W4391376949","https://openalex.org/W16020591","https://openalex.org/W2990525557","https://openalex.org/W4285093903","https://openalex.org/W6885151106","https://openalex.org/W4280502173"],"abstract_inverted_index":{"The":[0],"microscopic":[1],"description":[2],"of":[3,7,32,39,52,70,75,94,97,106,121,133,136,147,170,192,249,251,255,266],"the":[4,48,57,68,76,95,98,104,107,145,148,151,167,189,196,226,247,264,271],"local":[5,274],"structure":[6],"water":[8,35,53,58,99,108,182],"remains":[9],"an":[10,16,33,203],"open":[11],"challenge.":[12],"Here,":[13],"we":[14,116,201],"adopt":[15],"agnostic":[17],"approach":[18],"to":[19,46,84,142,166,221,260],"understanding":[20],"water\u2019s":[21],"hydrogen":[22,152],"bond":[23,153],"network":[24,109,154],"using":[25,60,118],"data":[26],"harvested":[27],"from":[28,55],"molecular":[29],"dynamics":[30,209],"simulations":[31],"empirical":[34],"model.":[36,100],"A":[37],"battery":[38],"state-of-the-art":[40],"unsupervised":[41,204],"data-science":[42],"techniques":[43],"is":[44,138],"used":[45],"characterize":[47,117],"free":[49,77,197,227],"energy":[50,78,198,228],"landscape":[51,229],"starting":[54],"encoding":[56],"environment":[59],"local-atomic":[61],"descriptors,":[62],"through":[63],"dimensionality":[64],"reduction,":[65],"and":[66,92,125,163,242],"finally":[67],"use":[69],"advanced":[71],"clustering":[72],"techniques.":[73],"Analysis":[74],"at":[79,155,160],"ambient":[80],"conditions":[81],"was":[82],"found":[83,259],"be":[85],"consistent":[86],"with":[87,263],"a":[88,112,119,131,175],"rough":[89],"single":[90],"basin":[91],"independent":[93],"choice":[96],"We":[101,128,186,213,234],"find":[102],"that":[103,130,215,236],"fluctuations":[105,149,180,194,239,272],"occur":[110,222,243],"in":[111,140,150,181,210,225,244,273],"high-dimensional":[113],"space":[114],"which":[115],"combination":[120,132],"both":[122,134,159],"atomic":[123],"descriptors":[124],"chemical-intuition-based":[126],"coordinates.":[127],"demonstrate":[129],"types":[135],"variables":[137],"needed":[139],"order":[141,248],"adequately":[143],"capture":[144],"complexity":[146],"different":[156,184],"length":[157],"scales":[158],"room":[161],"temperature":[162],"also":[164,187],"close":[165],"critical":[168],"point":[169],"water.":[171,212],"Our":[172],"results":[173],"provide":[174],"general":[176],"framework":[177],"for":[178,206],"examining":[179],"under":[183],"conditions.":[185],"explore":[188],"collective":[190,241],"nature":[191],"orientational":[193,238],"on":[195,246],"landscape.":[199],"Specifically,":[200],"develop":[202],"protocol":[205],"identifying":[207],"reorientational":[208],"liquid":[211],"show":[214,235],"large":[216,256],"swings":[217,257],"are":[218,240,258],"more":[219],"likely":[220],"higher":[223],"up":[224],"than":[230],"smaller":[231],"amplitude":[232],"swings.":[233],"these":[237],"waves":[245,254],"tens":[250],"picoseconds.":[252],"These":[253],"correlate":[261],"well":[262,269],"fraction":[265],"defects":[267],"as":[268,270],"density":[275]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-10-03T00:00:00"}
