{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:46:53Z","timestamp":1792784813097,"version":"4.5.0"},"reference-count":39,"publisher":"American Chemical Society (ACS)","issue":"40","license":[{"start":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T00:00:00Z","timestamp":1790899200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T00:00:00Z","timestamp":1790899200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T00:00:00Z","timestamp":1790899200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/na","name":"ECNU Multifunctional Platform for Innovation","doi-asserted-by":"publisher","award":["001"],"award-info":[{"award-number":["001"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"nternational Partnership Program of Chinese Academy of Sciences","doi-asserted-by":"publisher","award":["124GJHZ2023031MI"],"award-info":[{"award-number":["124GJHZ2023031MI"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"},{"id":"https:\/\/ror.org\/034t30j35","id-type":"ROR","asserted-by":"crossref"}]},{"DOI":"10.13039\/na","name":"Grand NeoBay Development Fund","doi-asserted-by":"publisher","award":["202509-KW-1.1.1-001"],"award-info":[{"award-number":["202509-KW-1.1.1-001"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,13]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Currently, achieving long-cycling zinc anodes for aqueous zinc-ion energy storage devices remains a challenge owing to uncontrolled dendritic growth and concurrent hydrogen evolution reaction (HER). Electrolyte engineering via molecular additives has emerged as an effective strategy for modulating zinc anode interfacial chemistry, but the vast structural space of candidate molecules renders conventional trial-and-error screening inefficient. Here, we present a deep learning (DL) framework for screening high-performance quaternary ammonium cation (QAC) additives for aqueous zinc electrolytes. We developed GATGLP, a graph attention network-based HOMO\u2013LUMO gap (Gap) predictor, to address the data scarcity inherent in ionic molecular systems, which was first pretrained on a curated subset of the QM9 molecular data set and subsequently fine-tuned via transfer learning on a DFT-calculated QAC data set. Through a dual-descriptor screening strategy based on the predicted Gap and the octanol\u2013water partition coefficient (XlogP), a validated library of 378 QAC compounds was ranked, and three candidates were selected for systematic electrochemical validation. Among them, n-octyltrimethylammonium bromide ([N8111]Br) showed a Zn\/\/Zn cycling duration of more than 1800 h at 1 mA cm\u20132\/1 mAh cm\u20132 and a cycling lifespan of approximately 180 h at 5 mA cm\u20132\/5 mAh cm\u20132. Across the ZSO-Br, N6111 and N8111 electrolytes, which share the same bromide concentration, three quantities measured by different methods show the same ordering: the relative (002) diffraction proportion, the maximum \u2212Z\u2033 of the impedance arc, and the Zn\/\/Cu sequence length increase from ZSO-Br to N6111 to N8111. The chronoamperometric transient does not follow this ordering, but N8111 is the only electrolyte in which the current magnitude decreases during the step. Taken together, these observations suggest that the selected organic cations may differ in their interfacial accumulation, which could redistribute the Zn deposition flux and contribute to flatter, more continuous deposits. This work combines DL-assisted molecular screening with experimental validation to identify QAC additives for aqueous zinc electrolytes.<\/jats:p>","DOI":"10.1021\/acsnano.6c10344","type":"journal-article","created":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T08:01:44Z","timestamp":1790928104000},"page":"27210-27220","source":"Crossref","is-referenced-by-count":0,"title":["Accelerated Electrolyte\nEngineering by Deep Learning:\nA Quaternary Ammonium Additive Enables Ultra-Stable Zinc Anodes"],"prefix":"10.1021","volume":"20","author":[{"given":"Yaoyu","family":"Chen","sequence":"first","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200241"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhijie","family":"Xu","sequence":"additional","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200241"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiaxuan","family":"Wang","sequence":"additional","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200241"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jun","family":"Ren","sequence":"additional","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200241"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kun","family":"Han","sequence":"additional","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200241"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Junfeng","family":"Li","sequence":"additional","affiliation":[{"name":"Shanghai Maritime University , , ,","place":["Shanghai, China, 201306"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-0024-0732","authenticated-orcid":true,"given":"Yuquan","family":"Li","sequence":"additional","affiliation":[{"name":"Yangzhou University , , , ,","place":["Yangzhou, Jiangsu, China, 225127"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2286-4307","authenticated-orcid":true,"given":"Xingtao","family":"Xu","sequence":"additional","affiliation":[{"name":"Zhejiang Ocean University , , ,","place":["Zhoushan, China, 316022"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chenglong","family":"Wang","sequence":"additional","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200241"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Min","family":"Xu","sequence":"additional","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200241"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9294-1972","authenticated-orcid":true,"given":"Likun","family":"Pan","sequence":"additional","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200241"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,2]]},"reference":[{"issue":"9","key":"2026101316114928400_cit1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202405169","article-title":"Regulation of Zinc Deposition by In Situ Formed Liquid Metal Interface\nfor Dendrite-Free Zinc Metal Anodes","volume":"15","author":"Luo","year":"2025","journal-title":"Adv. Energy\nMater."},{"issue":"4","key":"2026101316114928400_cit2","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202403739","article-title":"Emerging Zinc-Ion Capacitor\nScience: Compatible Principle, Design Paradigm, and Frontier Applications","volume":"15","author":"Zhu","year":"2025","journal-title":"Adv. Energy Mater."},{"issue":"18","key":"2026101316114928400_cit3","doi-asserted-by":"publisher","first-page":"7592","DOI":"10.1021\/acsaem.3c01892","article-title":"Covalent Organic\nFrameworks as Promising Electrode Materials for High-Valent Ion Rechargeable\nBatteries","volume":"7","author":"Sun","year":"2024","journal-title":"ACS Appl. Energy Mater."},{"key":"2026101316114928400_cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.ensm.2026.105221","article-title":"Steric-effect-mediated\nalcoholic cosolvents enabling\ncold-resistant zinc-iodine batteries","volume":"89","author":"Tan","year":"2026","journal-title":"Energy\nStorage Mater."},{"issue":"6","key":"2026101316114928400_cit5","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202417988","article-title":"Regulating Intermolecular Hydrogen\nBonds in Organic Cathode Materials\nto Realize Ultra-stable, Flexible and Low-temperature Aqueous Zinc-organic\nBatteries","volume":"64","author":"Ding","year":"2025","journal-title":"Angew. Chem., Int. Ed."},{"issue":"5","key":"2026101316114928400_cit6","doi-asserted-by":"publisher","first-page":"1569","DOI":"10.1039\/C7CS00863E","article-title":"Guidelines\nand trends for next-generation\nrechargeable lithium and lithium-ion batteries","volume":"49","author":"Wu","year":"2020","journal-title":"Chem. Soc. Rev."},{"key":"2026101316114928400_cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2025.217338","article-title":"Unlocking the potential\nof multifunctional carbon nanomaterials\nfor zinc-ion hybrid capacitors: Mechanisms, applications, and challenges","volume":"549","author":"Zhang","year":"2026","journal-title":"Coord. Chem. Rev."},{"issue":"7","key":"2026101316114928400_cit8","doi-asserted-by":"publisher","DOI":"10.1002\/inf2.12306","article-title":"Comprehensive review on zinc-ion\nbattery anode: Challenges and strategies","volume":"4","author":"Zhang","year":"2022","journal-title":"InfoMat"},{"key":"2026101316114928400_cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.ensm.2025.104483","article-title":"Interface\nregulation mechanisms and research progress of organic small-molecule\nadditives in aqueous zinc-ion batteries","volume":"81","author":"Zhao","year":"2025","journal-title":"Energy\nStorage Mater."},{"issue":"44","key":"2026101316114928400_cit10","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.75182","article-title":"Dynamic\nHydrogen-Bond Passivation Coupled With Defect-Guided Ion Transport\nfor Stable Zn Anodes","volume":"36","author":"Yang","year":"2026","journal-title":"Adv. Funct. Mater."},{"issue":"34","key":"2026101316114928400_cit11","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202528181","article-title":"Interfacial Energy-Level Modulation\nEnables Electron-Ion Decoupling\nfor Hydrogen Suppression and Highly Durable Zinc Metal Anodes","volume":"36","author":"Shao","year":"2026","journal-title":"Adv. Funct. Mater."},{"issue":"20","key":"2026101316114928400_cit12","doi-asserted-by":"publisher","first-page":"10335","DOI":"10.1039\/D4CS00584H","article-title":"Advanced electrolytes\nfor high-performance aqueous zinc-ion batteries","volume":"53","author":"Wei","year":"2024","journal-title":"Chem. Soc. Rev."},{"issue":"6","key":"2026101316114928400_cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.esci.2025.100410","article-title":"Novel approaches to\naqueous zinc-ion batteries: Challenges, strategies, and prospects","volume":"5","author":"Lv","year":"2025","journal-title":"eScience"},{"issue":"9","key":"2026101316114928400_cit14","doi-asserted-by":"publisher","first-page":"4162","DOI":"10.1007\/s12598-024-02705-w","article-title":"Electrolytes\nadditives for Zn metal anodes: regulation mechanism and current perspectives","volume":"43","author":"Zhang","year":"2024","journal-title":"Rare Met."},{"issue":"44","key":"2026101316114928400_cit15","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202508251","article-title":"Multidimensional Synergistic Strategy: \u201cAnchoring-Coordination-Conductivity\u201d\nto Assist High-Performance Zinc-Ion Batteries","volume":"35","author":"Wang","year":"2025","journal-title":"Adv. Funct. Mater."},{"key":"2026101316114928400_cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.ensm.2024.103615","article-title":"Regulating the inner\nHelmholtz plane with an electrophilic cation additive enabled stacked\nstratiform growth for highly reversible Zn anodes","volume":"71","author":"Ji","year":"2024","journal-title":"Energy Storage Mater."},{"issue":"9","key":"2026101316114928400_cit17","doi-asserted-by":"publisher","first-page":"3012","DOI":"10.1021\/acsenergylett.0c01792","article-title":"Cationic Surfactant-Type\nElectrolyte\nAdditive Enables Three-Dimensional Dendrite-Free Zinc Anode for Stable\nZinc-Ion Batteries","volume":"5","author":"Bayaguud","year":"2020","journal-title":"ACS Energy Lett."},{"key":"2026101316114928400_cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.ensm.2026.104988","article-title":"Conjugated\nfunctional groups engineer buckled interfacial electric field for\ndendrite-free Zn deposition in fiber Zn-air batteries","volume":"86","author":"Li","year":"2026","journal-title":"Energy Storage Mater."},{"issue":"32","key":"2026101316114928400_cit19","doi-asserted-by":"publisher","first-page":"26581","DOI":"10.1039\/D5TA04368A","article-title":"Constructing highly reversible zinc\nbatteries under high depth of discharge & current density conditions\nvia quaternary ammonium cations modulating electric field force and\ncompetitive solvation","volume":"13","author":"Zhang","year":"2025","journal-title":"J. Mater. Chem. A"},{"key":"2026101316114928400_cit20","doi-asserted-by":"publisher","DOI":"10.1016\/j.ensm.2025.104398","article-title":"Engineering aqueous electrolytes\nwith a trifunctional additive for\nrobust zinc anodes across a wide temperature range","volume":"80","author":"Yu","year":"2025","journal-title":"Energy Storage Mater."},{"issue":"6","key":"2026101316114928400_cit21","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202513389","article-title":"Dual-Electrode\nSynergistic\nElectrolyte Enabling Highly Reversible Multi-Electron Redox in Aqueous\nZinc-Iodine Batteries","volume":"38","author":"Chen","year":"2026","journal-title":"Adv. Mater."},{"key":"2026101316114928400_cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.nanoen.2026.111735","article-title":"MEMFNet: Toward a knowledge-guided\nparadigm for interpretable electrochemical performance prediction","volume":"149","author":"Han","year":"2026","journal-title":"Nano Energy"},{"issue":"1","key":"2026101316114928400_cit23","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms13890","article-title":"Quantum-chemical insights from deep tensor neural networks","volume":"8","author":"Schu\u0308tt","year":"2017","journal-title":"Nat. Commun."},{"issue":"1","key":"2026101316114928400_cit24","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-59439-1","article-title":"Using GNN property predictors as\nmolecule generators","volume":"16","author":"Therrien","year":"2025","journal-title":"Nat. Commun."},{"issue":"16","key":"2026101316114928400_cit25","doi-asserted-by":"publisher","first-page":"8749","DOI":"10.1021\/acs.jmedchem.9b00959","article-title":"Pushing the Boundaries\nof Molecular Representation for Drug Discovery\nwith the Graph Attention Mechanism","volume":"63","author":"Xiong","year":"2020","journal-title":"J. Med.\nChem."},{"issue":"39","key":"2026101316114928400_cit26","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202511389","article-title":"Toward Stable\nZinc Anode: An AI-Assisted\nHigh-Throughput Screening of Electrolyte Additives for Aqueous Zinc-Ion\nBattery","volume":"64","author":"Xu","year":"2025","journal-title":"Angew. Chem., Int. Ed."},{"issue":"1","key":"2026101316114928400_cit27","doi-asserted-by":"publisher","first-page":"338","DOI":"10.1021\/acsnano.5c12595","article-title":"Topological and Physicochemical Origins of the Preferential\nLithium Solvation of Organic Additives in Aqueous Electrolytes","volume":"20","author":"Wang","year":"2026","journal-title":"ACS Nano"},{"issue":"2","key":"2026101316114928400_cit28","doi-asserted-by":"publisher","first-page":"2427","DOI":"10.1021\/acsnano.4c13312","article-title":"Machine Learning-Assisted High-Donor-Number Electrolyte Additive\nScreening toward Construction of Dendrite-Free Aqueous Zinc-Ion Batteries","volume":"19","author":"Luo","year":"2025","journal-title":"ACS Nano"},{"issue":"45","key":"2026101316114928400_cit29","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202511814","article-title":"Data-Driven\nAdditive Discovery with HOMO-Descriptor\nEnables Durable Aqueous Zinc Batteries via Interfacial Kinetics Engineering","volume":"37","author":"Han","year":"2025","journal-title":"Adv. Mater."},{"issue":"1","key":"2026101316114928400_cit30","doi-asserted-by":"publisher","first-page":"11","DOI":"10.1023\/A:1011984216775","article-title":"Dissolution Testing\nas a Prognostic Tool for Oral Drug Absorption: Immediate Release Dosage\nForms","volume":"15","author":"Dressman","year":"1998","journal-title":"Pharm. Res."},{"key":"2026101316114928400_cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.apenergy.2023.122330","article-title":"Analysis and prediction of battery\naging modes based on transfer learning","volume":"356","author":"Chen","year":"2024","journal-title":"Appl.\nEnergy"},{"issue":"1","key":"2026101316114928400_cit32","doi-asserted-by":"publisher","DOI":"10.1038\/sdata.2014.22","article-title":"Quantum\nchemistry structures and properties of 134 kilo molecules","volume":"1","author":"Ramakrishnan","year":"2014","journal-title":"Sci. Data"},{"issue":"1","key":"2026101316114928400_cit33","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1016\/S0169-409X(96)00423-1","article-title":"Experimental and\ncomputational approaches to estimate solubility and permeability in\ndrug discovery and development settings","volume":"23","author":"Lipinski","year":"1997","journal-title":"Adv.\nDrug Delivery Rev."},{"issue":"20","key":"2026101316114928400_cit34","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202201406","article-title":"Modification of Nitrate\nIon Enables Stable Solid Electrolyte Interphase\nin Lithium Metal Batteries","volume":"61","author":"Hou","year":"2022","journal-title":"Angew. Chem., Int.\nEd."},{"issue":"51","key":"2026101316114928400_cit35","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202518262","article-title":"A Theory-Driven Moderation Strategy for Electrolyte Design Unlocks\nStable Aqueous Zinc Deposition","volume":"64","author":"Wang","year":"2025","journal-title":"Angew. Chem.,\nInt. Ed."},{"issue":"31","key":"2026101316114928400_cit36","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202301517","article-title":"Facet-Termination\nPromoted Uniform Zn (100) Deposition for High-Stable Zinc-Ion Batteries","volume":"13","author":"Wang","year":"2023","journal-title":"Adv. Energy Mater."},{"issue":"26","key":"2026101316114928400_cit37","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202313925","article-title":"Simultaneous Regulation\nof Coordination Environment and Electrode Interface for Highly Stable\nZinc Anode Using a Bifunctional Citrulline Additive","volume":"34","author":"Chen","year":"2024","journal-title":"Adv. Funct. Mater."},{"issue":"21","key":"2026101316114928400_cit38","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202401987","article-title":"Rational\nDesign of an In-Situ Polymer-Inorganic Hybrid\nSolid Electrolyte Interphase for Realising Stable Zn Metal Anode under\nHarsh Conditions","volume":"63","author":"Chen","year":"2024","journal-title":"Angew. Chem., Int. Ed."},{"issue":"7","key":"2026101316114928400_cit39","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.201702097","article-title":"Accurate\nDetermination of Coulombic Efficiency for Lithium Metal Anodes and\nLithium Metal Batteries","volume":"8","author":"Adams","year":"2018","journal-title":"Adv. Energy Mater."}],"container-title":["ACS Nano"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsnano.6c10344","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/ancac3\/article-pdf\/20\/40\/27210\/68732589\/acsnano.6c10344.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/ancac3\/article-pdf\/20\/40\/27210\/68732589\/acsnano.6c10344.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T20:11:52Z","timestamp":1791922312000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/ancac3\/article\/20\/40\/27210\/5443714\/Accelerated-Electrolyte-Engineering-by-Deep"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,2]]},"references-count":39,"journal-issue":{"issue":"40","published-online":{"date-parts":[[2026,10,2]]},"published-print":{"date-parts":[[2026,10,13]]}},"URL":"https:\/\/doi.org\/10.1021\/acsnano.6c10344","relation":{},"ISSN":["1936-0851","1936-086X"],"issn-type":[{"value":"1936-0851","type":"print"},{"value":"1936-086X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,2]]}}}