An LLM-Agentic Workflow for Data-Driven Modeling: From Toy Image Reconstruction to Thermodynamic Modeling

An LLM-Agentic Workflow for Data-Driven Modeling: From Image Reconstruction to Thermodynamic Modeling | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article An LLM-Agentic Workflow for Data-Driven Modeling: From Image Reconstruction to Thermodynamic Modeling Guannan Tang, Noah Paulson This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8574739/v2 This work is licensed under a CC BY 4.0 License Status: Posted Version 2 posted You are reading this latest preprint version Show more versions Abstract Data-driven modeling is a cornerstone of modern materials science, accelerating new scientific discovery and guiding novel materials design. However, its effectiveness remains limited by the inherently noisy, heterogeneous, and sparse nature of experimental data. These challenges are particularly evident in CALPHAD (Calculation of Phase Diagrams) modeling, a critical component of many materials design workflows, where model construction and evaluation often rely on expert-driven judgments to reconcile conflicting datasets. In this work, we introduce Auto-DDM (Autonomous Data-Driven Modeling), an agentic workflow that integrates the reasoning capabilities of large language models (LLMs) into a genetic algorithm to enable efficient and automated dataset weighting under multi-constraint scenarios. We demonstrate Auto-DDM’s effectiveness through both a synthetic image reconstruction task and a real-world CALPHAD modeling problem. Our results show that Auto-DDM not only accelerates the identification of optimal solutions but also reveals interpretable weighting patterns, offering new opportunities for physical insight and hypothesis generation. Materials Chemistry Computational Chemistry Artificial Intelligence and Machine Learning Metallurgy Decision Sciences CALPHAD data-driven modeling LLM agent dataset weighting genetic algorithm Full Text Additional Declarations The authors declare no competing interests. Supplementary Files SupplementaryInformation.docx Cite Share Download PDF Status: Posted Version 2 posted You are reading this latest preprint version Show more versions Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-8574739","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":575112201,"identity":"5771a437-5ba9-4745-a85c-9614aa72d30c","order_by":0,"name":"Guannan Tang","email":"","orcid":"","institution":"Argonne National Laboratory","correspondingAuthor":false,"prefix":"","firstName":"Guannan","middleName":"","lastName":"Tang","suffix":""},{"id":575112202,"identity":"7ccc1351-1c01-4403-a54c-b717d1f3160a","order_by":1,"name":"Noah Paulson","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAwElEQVRIiWNgGAWjYLCCB0DMz8DAeIB4LQlALNnAwECiFoMDxGoxl25+JpHwxybP+PjZAwcYftkkNhDSYjnnmJlEYltasdmZvIQDjH1phLUY3EgAamk4nLjtQI7BAcaew8YEHWZwI/0b0GGHEzf3vyFaS46ZRALb4cQNEkBbGH4cliOs5c6ZYgugXxJn3ADaktiQRoSW2+0bb3z4Y5PY359j+ADI4CGohUECmZPYRlgDmhaGP8RoGQWjYBSMgpEGAKXkRR+mnf9RAAAAAElFTkSuQmCC","orcid":"","institution":"Argonne National Laboratory","correspondingAuthor":true,"prefix":"","firstName":"Noah","middleName":"","lastName":"Paulson","suffix":""}],"badges":[],"createdAt":"2026-01-11 16:19:50","currentVersionCode":2,"declarations":{"humanSubjects":false,"vertebrateSubjects":false,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":false},"doi":"10.21203/rs.3.rs-8574739/v2","doiUrl":"https://doi.org/10.21203/rs.3.rs-8574739/v2","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":100732248,"identity":"f7b6d713-5db4-4367-85cf-f50cdf2f2a1d","added_by":"auto","created_at":"2026-01-20 21:45:03","extension":"docx","order_by":0,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":3080385,"visible":true,"origin":"","legend":"","description":"","filename":"260107calphadagentsmanuscriptfinaleditsGT.docx","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/57d5369f14b4cc5277f9c160.docx"},{"id":100796501,"identity":"553192f0-2e6d-4262-b9a2-6c361b33c198","added_by":"auto","created_at":"2026-01-21 13:43:43","extension":"json","order_by":1,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":342,"visible":true,"origin":"","legend":"","description":"","filename":"rs8574739.json","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/5cc0070717ac0d2e0353ec64.json"},{"id":100732612,"identity":"4067456d-56e5-45df-9f33-b7e80ff934de","added_by":"auto","created_at":"2026-01-20 21:49:18","extension":"xml","order_by":2,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":127456,"visible":true,"origin":"","legend":"","description":"","filename":"rs85747390enriched.xml","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/20180a1509ecd6f46a7e4e46.xml"},{"id":100732362,"identity":"16a420f0-63bc-44a1-aa6d-f3aa10c28c63","added_by":"auto","created_at":"2026-01-20 21:46:39","extension":"png","order_by":3,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":531605,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage1.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/c3dc6173c66bb12919ef595e.png"},{"id":100796552,"identity":"5949577a-a064-4a96-b543-d85cf75385d1","added_by":"auto","created_at":"2026-01-21 13:44:09","extension":"png","order_by":4,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":77460,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage10.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/96001366be05a24d9821c1c4.png"},{"id":100732251,"identity":"30e51b6c-0342-418a-bac9-418edd8340a4","added_by":"auto","created_at":"2026-01-20 21:45:07","extension":"png","order_by":5,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":122397,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage11.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/8d0fb89e11c2a5f4b5efccb5.png"},{"id":100733025,"identity":"52a23ecf-8617-430b-8c5e-a039bc17609e","added_by":"auto","created_at":"2026-01-20 21:52:18","extension":"png","order_by":6,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":43691,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage12.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/6dca14bc879fca314d269fb3.png"},{"id":100733026,"identity":"3617d949-6c59-4af0-8206-42cd9f843e1f","added_by":"auto","created_at":"2026-01-20 21:52:19","extension":"png","order_by":7,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":556836,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage2.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/6eb025fe7d845f2bfcd23c6d.png"},{"id":100732411,"identity":"c815e5be-0480-45d2-980f-f9af6cdce34a","added_by":"auto","created_at":"2026-01-20 21:47:50","extension":"png","order_by":8,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":452708,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage3.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/b35adaa7b6e5f9323be7f573.png"},{"id":100732824,"identity":"02d95347-4759-424a-8adb-79ebb1a7c8d4","added_by":"auto","created_at":"2026-01-20 21:51:11","extension":"png","order_by":9,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":120305,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage4.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/769d30cb3398ef28899fb291.png"},{"id":100732326,"identity":"a998e2eb-afe8-45cf-ad29-cb8f9f4b6caa","added_by":"auto","created_at":"2026-01-20 21:46:12","extension":"png","order_by":10,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":234141,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage5.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/1130eff590475fcaade8b3c7.png"},{"id":100732308,"identity":"bcefa007-d859-4b7d-9961-ddd31852ad67","added_by":"auto","created_at":"2026-01-20 21:45:47","extension":"png","order_by":11,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":161791,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage6.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/a528c9bd5fd133b14dcc7a34.png"},{"id":100733217,"identity":"2af525be-34f7-49ab-b46f-53531b218b26","added_by":"auto","created_at":"2026-01-20 21:53:49","extension":"png","order_by":12,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":154047,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage7.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/d4509a958d60e416a7690cb2.png"},{"id":100732414,"identity":"14561287-c594-4f30-9dae-835b72910a69","added_by":"auto","created_at":"2026-01-20 21:47:51","extension":"png","order_by":13,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":173379,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage8.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/8133f8de6f4463f4f867f802.png"},{"id":100732668,"identity":"a5726110-7312-4f07-aa92-d7ab19d132e8","added_by":"auto","created_at":"2026-01-20 21:49:42","extension":"png","order_by":14,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":224405,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage9.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/1df4ad9052fbbfd261c42591.png"},{"id":100732965,"identity":"12d54d18-ec2a-4ebd-9464-1daf9f6c8bab","added_by":"auto","created_at":"2026-01-20 21:51:53","extension":"png","order_by":15,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":123325,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage1.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/fde79325ad9ac467d3729b17.png"},{"id":100732961,"identity":"9d491220-355c-464e-add2-3fbfc32b4e90","added_by":"auto","created_at":"2026-01-20 21:51:48","extension":"png","order_by":16,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":21067,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage10.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/76fca1bd3b721759e45f0a6a.png"},{"id":100732775,"identity":"99ecd7cf-3868-4403-9f42-12ca58a3854e","added_by":"auto","created_at":"2026-01-20 21:50:38","extension":"png","order_by":17,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":33675,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage11.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/3a215b77297b5b9d4dcb84b4.png"},{"id":100732786,"identity":"3cb7b773-5881-40c0-8c31-4713ac9dfd8e","added_by":"auto","created_at":"2026-01-20 21:50:48","extension":"png","order_by":18,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":12505,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage12.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/971dde4e50ff4b61ab00501f.png"},{"id":100732604,"identity":"aef26085-e1f1-44be-a70c-8cc3ea996ffa","added_by":"auto","created_at":"2026-01-20 21:49:05","extension":"png","order_by":19,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":80779,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage2.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/f581d6dce841751598af3030.png"},{"id":100732593,"identity":"cc498f35-09e8-4205-83e2-d5b7d64afad7","added_by":"auto","created_at":"2026-01-20 21:48:50","extension":"png","order_by":20,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":67020,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage3.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/f2ff502ee84d9f60d952baf1.png"},{"id":100732584,"identity":"5faaa598-ca19-4f23-b400-7b9ab4310a1a","added_by":"auto","created_at":"2026-01-20 21:48:36","extension":"png","order_by":21,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":23159,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage4.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/f07b195ed1ebc23d79768a05.png"},{"id":100732363,"identity":"2746c6b8-e4cb-4a55-9943-a5c72a0f56ff","added_by":"auto","created_at":"2026-01-20 21:46:39","extension":"png","order_by":22,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":48071,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage5.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/b2e350c1f920730db25acea6.png"},{"id":100732303,"identity":"bad76749-bc08-4f7f-93c8-4e0dd3e73ac6","added_by":"auto","created_at":"2026-01-20 21:45:40","extension":"png","order_by":23,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":38095,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage6.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/21da1547447e8a7b80be1739.png"},{"id":100732623,"identity":"56f3bc9c-0662-40a4-8e93-c7ff6dc20729","added_by":"auto","created_at":"2026-01-20 21:49:26","extension":"png","order_by":24,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":31295,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage7.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/50217222079161cc3e5872a5.png"},{"id":100732247,"identity":"da0aec93-fde7-45e2-a1a0-44f660ce5b7f","added_by":"auto","created_at":"2026-01-20 21:45:01","extension":"png","order_by":25,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":37441,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage8.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/7b2dc4cfc5372ac9b9940ef6.png"},{"id":100796462,"identity":"0709912b-092e-4f5c-b669-fb6892580473","added_by":"auto","created_at":"2026-01-21 13:43:21","extension":"png","order_by":26,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":41067,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage9.png","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/230220e817e1b0decc765bd2.png"},{"id":100732896,"identity":"eec17cdf-3acd-4c9a-8be1-f5c47241ebad","added_by":"auto","created_at":"2026-01-20 21:51:36","extension":"xml","order_by":27,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":126487,"visible":true,"origin":"","legend":"","description":"","filename":"rs85747390structuring.xml","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/cebc9b2406fc832e89df4400.xml"},{"id":100733066,"identity":"5057d520-1cc7-4de8-8682-4c929c8e6d0e","added_by":"auto","created_at":"2026-01-20 21:52:47","extension":"html","order_by":28,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":144836,"visible":true,"origin":"","legend":"","description":"","filename":"earlyproof.html","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/4580e27cbb74ccb07b3883db.html"},{"id":100798812,"identity":"72fb88da-9126-4385-968b-7b26327bcdd3","added_by":"auto","created_at":"2026-01-21 13:56:08","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1488149,"visible":true,"origin":"","legend":"","description":"","filename":"260113manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2_covered_61aaf00a-b3f9-450d-975d-ae015b4d3171.pdf"},{"id":100732408,"identity":"fa26ab33-cce3-4130-9459-84e34025e4f0","added_by":"auto","created_at":"2026-01-20 21:47:41","extension":"docx","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":1577697,"visible":true,"origin":"","legend":"","description":"","filename":"SupplementaryInformation.docx","url":"https://assets-eu.researchsquare.com/files/rs-8574739/v2/6c03d6b34766888fde687734.docx"}],"financialInterests":"The authors declare no competing interests.","formattedTitle":"\u003cp\u003e\u003cstrong\u003eAn LLM-Agentic Workflow for Data-Driven Modeling: From Image Reconstruction to Thermodynamic Modeling\u003c/strong\u003e\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"Argonne National Laboratory","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"CALPHAD, data-driven modeling, LLM agent, dataset weighting, genetic algorithm","lastPublishedDoi":"10.21203/rs.3.rs-8574739/v2","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-8574739/v2","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eData-driven modeling is a cornerstone of modern materials science, accelerating new scientific discovery and guiding novel materials design. However, its effectiveness remains limited by the inherently noisy, heterogeneous, and sparse nature of experimental data. These challenges are particularly evident in CALPHAD (Calculation of Phase Diagrams) modeling, a critical component of many materials design workflows, where model construction and evaluation often rely on expert-driven judgments to reconcile conflicting datasets. In this work, we introduce Auto-DDM (Autonomous Data-Driven Modeling), an agentic workflow that integrates the reasoning capabilities of large language models (LLMs) into a genetic algorithm to enable efficient and automated dataset weighting under multi-constraint scenarios. We demonstrate Auto-DDM’s effectiveness through both a synthetic image reconstruction task and a real-world CALPHAD modeling problem. Our results show that Auto-DDM not only accelerates the identification of optimal solutions but also reveals interpretable weighting patterns, offering new opportunities for physical insight and hypothesis generation.\u003c/p\u003e","manuscriptTitle":"An LLM-Agentic Workflow for Data-Driven Modeling: From Image Reconstruction to Thermodynamic Modeling","msid":"","msnumber":"","nonDraftVersions":[{"code":2,"date":"2026-01-20 19:59:53","doi":"10.21203/rs.3.rs-8574739/v2","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}},{"code":1,"date":"2026-01-13 14:31:25","doi":"10.21203/rs.3.rs-8574739/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"ec4d8732-2b76-42aa-8671-85f603da2cbe","owner":[],"postedDate":"January 20th, 2026","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":61198745,"name":"Materials Chemistry"},{"id":61198746,"name":"Computational Chemistry"},{"id":61198747,"name":"Artificial Intelligence and Machine Learning"},{"id":61198748,"name":"Metallurgy"},{"id":61198749,"name":"Decision Sciences"}],"tags":[],"updatedAt":"2026-01-13T14:31:25+00:00","versionOfRecord":[],"versionCreatedAt":"2026-01-20 19:59:53","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v2","identity":"rs-8574739","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-8574739","identity":"rs-8574739","version":["v2"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}