{"id":"https://openalex.org/W7204994205","doi":"https://doi.org/10.1007/s10751-026-02756-8","title":"Quantum-mechanical descriptors and machine learning for energy materials: a proof-of-concept computational framework","display_name":"Quantum-mechanical descriptors and machine learning for energy materials: a proof-of-concept computational framework","publication_year":2026,"publication_date":"2026-09-02","ids":{"openalex":"https://openalex.org/W7204994205","doi":"https://doi.org/10.1007/s10751-026-02756-8"},"language":"en","primary_location":{"id":"doi:10.1007/s10751-026-02756-8","doi":"https://doi.org/10.1007/s10751-026-02756-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10751-026-02756-8","pdf_url":null,"source":{"id":"https://openalex.org/S5407042886","display_name":"Interactions","issn_l":"3005-0731","issn":["3005-0731"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":["jufo-1","russia-white-list-2"],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Interactions","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5074473005","display_name":"Rohit Ravindra Nikam","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I878213199","display_name":"Savitribai Phule Pune University","ror":"https://ror.org/044g6d731","country_code":"IN","type":"education","lineage":["https://openalex.org/I878213199"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Rohit R. Nikam","raw_affiliation_strings":["Sanjivani College of Engineering, Savitribai Phule Pune University, Kopargaon, Ahilyanagar, Maharashtra, 423603, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Sanjivani College of Engineering, Savitribai Phule Pune University, Kopargaon, Ahilyanagar, Maharashtra, 423603, India","institution_ids":["https://openalex.org/I878213199"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067168358","display_name":"Prashant V. Thokal","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I878213199","display_name":"Savitribai Phule Pune University","ror":"https://ror.org/044g6d731","country_code":"IN","type":"education","lineage":["https://openalex.org/I878213199"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Prashant V. Thokal","raw_affiliation_strings":["Sanjivani College of Engineering, Savitribai Phule Pune University, Kopargaon, Ahilyanagar, Maharashtra, 423603, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Sanjivani College of Engineering, Savitribai Phule Pune University, Kopargaon, Ahilyanagar, Maharashtra, 423603, India","institution_ids":["https://openalex.org/I878213199"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5143501856","display_name":"Yogesh A. Bhavsar","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I878213199","display_name":"Savitribai Phule Pune University","ror":"https://ror.org/044g6d731","country_code":"IN","type":"education","lineage":["https://openalex.org/I878213199"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Yogesh A. Bhavsar","raw_affiliation_strings":["Sanjivani College of Engineering, Savitribai Phule Pune University, Kopargaon, Ahilyanagar, Maharashtra, 423603, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Sanjivani College of Engineering, Savitribai Phule Pune University, Kopargaon, Ahilyanagar, Maharashtra, 423603, India","institution_ids":["https://openalex.org/I878213199"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055021648","display_name":"Hrushikesh N. Kedar","orcid":"https://orcid.org/0009-0001-0541-9615","observed_orcids":["https://orcid.org/0009-0001-0541-9615"]},"institutions":[{"id":"https://openalex.org/I878213199","display_name":"Savitribai Phule Pune University","ror":"https://ror.org/044g6d731","country_code":"IN","type":"education","lineage":["https://openalex.org/I878213199"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Hrushikesh N. Kedar","raw_affiliation_strings":["Sanjivani College of Engineering, Savitribai Phule Pune University, Kopargaon, Ahilyanagar, Maharashtra, 423603, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Sanjivani College of Engineering, Savitribai Phule Pune University, Kopargaon, Ahilyanagar, Maharashtra, 423603, India","institution_ids":["https://openalex.org/I878213199"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148993961","display_name":"Amol A. Wable","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I878213199","display_name":"Savitribai Phule Pune University","ror":"https://ror.org/044g6d731","country_code":"IN","type":"education","lineage":["https://openalex.org/I878213199"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Amol A. Wable","raw_affiliation_strings":["Sanjivani College of Engineering, Savitribai Phule Pune University, Kopargaon, Ahilyanagar, Maharashtra, 423603, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Sanjivani College of Engineering, Savitribai Phule Pune University, Kopargaon, Ahilyanagar, Maharashtra, 423603, India","institution_ids":["https://openalex.org/I878213199"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5143505687","display_name":"Nilesh D. Sadaphal","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I878213199","display_name":"Savitribai Phule Pune University","ror":"https://ror.org/044g6d731","country_code":"IN","type":"education","lineage":["https://openalex.org/I878213199"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Nilesh D. Sadaphal","raw_affiliation_strings":["Sanjivani College of Engineering, Savitribai Phule Pune University, Kopargaon, Ahilyanagar, Maharashtra, 423603, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Sanjivani College of Engineering, Savitribai Phule Pune University, Kopargaon, Ahilyanagar, Maharashtra, 423603, India","institution_ids":["https://openalex.org/I878213199"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5074473005"],"corresponding_institution_ids":["https://openalex.org/I878213199"],"apc_list":{"value":3890,"currency":"USD","value_usd":3890},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.56476472,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"247","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":0.9984999895095825,"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":0.9984999895095825,"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/T10018","display_name":"Advancements in Battery Materials","score":0.0012000000569969416,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0,"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/quantum-chemical-descriptors","display_name":"quantum chemical descriptors","score":0.8840000033378601},{"id":"https://openalex.org/keywords/energy-materials","display_name":"energy materials","score":0.8759999871253967},{"id":"https://openalex.org/keywords/lithium-ion-batteries","display_name":"lithium-ion batteries","score":0.7829999923706055},{"id":"https://openalex.org/keywords/quantum-tunneling","display_name":"quantum tunneling","score":0.7829999923706055},{"id":"https://openalex.org/keywords/quantum-confinement","display_name":"quantum confinement","score":0.953000009059906},{"id":"https://openalex.org/keywords/lithium-ion-diffusion","display_name":"lithium ion diffusion","score":0.8730000257492065},{"id":"https://openalex.org/keywords/physics-informed-machine-learning","display_name":"physics-informed machine learning","score":0.7409999966621399},{"id":"https://openalex.org/keywords/effective-mass","display_name":"effective mass","score":0.6209999918937683},{"id":"https://openalex.org/keywords/density-of-states-at-fermi-level","display_name":"density of states at Fermi level","score":0.9549999833106995},{"id":"https://openalex.org/keywords/band-gap","display_name":"band gap","score":0.9160000085830688},{"id":"https://openalex.org/keywords/particle-size","display_name":"particle size","score":0.7289999723434448},{"id":"https://openalex.org/keywords/spin-polarization","display_name":"spin polarization","score":0.9829999804496765},{"id":"https://openalex.org/keywords/materials-screening","display_name":"materials screening","score":0.5550000071525574},{"id":"https://openalex.org/keywords/rational-materials-design","display_name":"rational materials design","score":0.621999979019165}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6190000176429749},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.5867999792098999},{"id":"https://openalex.org/C173801870","wikidata":"https://www.wikidata.org/wiki/Q201413","display_name":"Heuristic","level":2,"score":0.5763999819755554},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5476999878883362},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5388000011444092},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4401000142097473},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.4327999949455261},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.420199990272522},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.35359999537467957},{"id":"https://openalex.org/C45942800","wikidata":"https://www.wikidata.org/wiki/Q245652","display_name":"Ensemble learning","level":2,"score":0.35260000824928284},{"id":"https://openalex.org/C2776436953","wikidata":"https://www.wikidata.org/wiki/Q5163215","display_name":"Consistency (knowledge bases)","level":2,"score":0.35179999470710754},{"id":"https://openalex.org/C182365436","wikidata":"https://www.wikidata.org/wiki/Q50701","display_name":"Variable (mathematics)","level":2,"score":0.3508000075817108},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.32019999623298645},{"id":"https://openalex.org/C179799912","wikidata":"https://www.wikidata.org/wiki/Q205084","display_name":"Computational complexity theory","level":2,"score":0.31130000948905945},{"id":"https://openalex.org/C139945424","wikidata":"https://www.wikidata.org/wiki/Q1940696","display_name":"Mean squared error","level":2,"score":0.2824999988079071},{"id":"https://openalex.org/C83546350","wikidata":"https://www.wikidata.org/wiki/Q1139051","display_name":"Regression","level":2,"score":0.28029999136924744},{"id":"https://openalex.org/C148220186","wikidata":"https://www.wikidata.org/wiki/Q7111912","display_name":"Outcome (game theory)","level":2,"score":0.2768000066280365},{"id":"https://openalex.org/C111030470","wikidata":"https://www.wikidata.org/wiki/Q1430460","display_name":"Curse of dimensionality","level":2,"score":0.27230000495910645},{"id":"https://openalex.org/C555008776","wikidata":"https://www.wikidata.org/wiki/Q267298","display_name":"Battery (electricity)","level":3,"score":0.27070000767707825},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.2653000056743622},{"id":"https://openalex.org/C152877465","wikidata":"https://www.wikidata.org/wiki/Q208042","display_name":"Regression analysis","level":2,"score":0.26260000467300415},{"id":"https://openalex.org/C113843644","wikidata":"https://www.wikidata.org/wiki/Q901882","display_name":"Interface (matter)","level":4,"score":0.26010000705718994},{"id":"https://openalex.org/C114289077","wikidata":"https://www.wikidata.org/wiki/Q3284399","display_name":"Statistical model","level":2,"score":0.25519999861717224},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.2517000138759613},{"id":"https://openalex.org/C50292564","wikidata":"https://www.wikidata.org/wiki/Q2462783","display_name":"Computational learning theory","level":3,"score":0.25110000371932983}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1007/s10751-026-02756-8","doi":"https://doi.org/10.1007/s10751-026-02756-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10751-026-02756-8","pdf_url":null,"source":{"id":"https://openalex.org/S5407042886","display_name":"Interactions","issn_l":"3005-0731","issn":["3005-0731"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":["jufo-1","russia-white-list-2"],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Interactions","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.878000020980835,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"sustainable_development_goals_aurora":[{"score":0.7639519572257996,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":86,"referenced_works":["https://openalex.org/W3198799154","https://openalex.org/W3215311677","https://openalex.org/W3217676370","https://openalex.org/W4200191937","https://openalex.org/W4205479759","https://openalex.org/W4206110740","https://openalex.org/W4206375696","https://openalex.org/W4211071086","https://openalex.org/W4220982735","https://openalex.org/W4280585118","https://openalex.org/W4281992305","https://openalex.org/W4283742725","https://openalex.org/W4285032158","https://openalex.org/W4293238043","https://openalex.org/W4297217627","https://openalex.org/W4306248068","https://openalex.org/W4308002402","https://openalex.org/W4311764678","https://openalex.org/W4312191089","https://openalex.org/W4319789917","https://openalex.org/W4321441441","https://openalex.org/W4323266870","https://openalex.org/W4323362771","https://openalex.org/W4376641465","https://openalex.org/W4378191381","https://openalex.org/W4387640793","https://openalex.org/W4387747027","https://openalex.org/W4388308163","https://openalex.org/W4388609436","https://openalex.org/W4388950657","https://openalex.org/W4389152978","https://openalex.org/W4391280771","https://openalex.org/W4391541947","https://openalex.org/W4391751653","https://openalex.org/W4391957388","https://openalex.org/W4392163777","https://openalex.org/W4392631634","https://openalex.org/W4392817389","https://openalex.org/W4392817765","https://openalex.org/W4393171100","https://openalex.org/W4394869131","https://openalex.org/W4396906789","https://openalex.org/W4399498122","https://openalex.org/W4400504266","https://openalex.org/W4401698122","https://openalex.org/W4402363488","https://openalex.org/W4402871550","https://openalex.org/W4403845186","https://openalex.org/W4403915629","https://openalex.org/W4405025573","https://openalex.org/W4405257673","https://openalex.org/W4405528122","https://openalex.org/W4406218801","https://openalex.org/W4406477905","https://openalex.org/W4407997277","https://openalex.org/W4408757666","https://openalex.org/W4408841545","https://openalex.org/W4409493595","https://openalex.org/W4409540589","https://openalex.org/W4409702011","https://openalex.org/W4410189733","https://openalex.org/W4410496797","https://openalex.org/W4411113661","https://openalex.org/W4411239368","https://openalex.org/W4411451580","https://openalex.org/W4411673439","https://openalex.org/W4412097677","https://openalex.org/W4412603746","https://openalex.org/W4412615300","https://openalex.org/W4412644124","https://openalex.org/W4412902400","https://openalex.org/W4413226288","https://openalex.org/W4413227702","https://openalex.org/W4413826006","https://openalex.org/W4413950047","https://openalex.org/W4414084992","https://openalex.org/W4414111940","https://openalex.org/W4414780215","https://openalex.org/W4415545508","https://openalex.org/W4415788077","https://openalex.org/W4415902997","https://openalex.org/W4415966648","https://openalex.org/W4416724349","https://openalex.org/W4417460210","https://openalex.org/W7118975912","https://openalex.org/W7124250393"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-10-12T09:40:04.860316","created_date":"2026-09-02T00:00:00"}
