{"paper":{"title":"Quantum Active Learning for Structural Determination of Doped Nanoparticles -- a Case Study of 4Al@Si$_{11}$","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"quant-ph","authors_text":"Christoph Simon, Daya Gaur, Dennis R. Salahub, Hadi Zadeh-Haghighi, Lizandra Barrios Herrera, Maicon Pierre Louren\\c{c}o, Mosayeb Naseri","submitted_at":"2024-11-30T15:03:51Z","abstract_excerpt":"Active learning (AL) has been widely applied in chemistry and materials science. In this work we propose a quantum active learning (QAL) method for automatic structural determination of doped nanoparticles, where quantum machine learning (QML) models for regression are used iteratively to indicate new structures to be calculated by DFT or DFTB and this new data acquisition is used to retrain the QML models. The QAL method is implemented in the Quantum Machine Learning Software/Agent for Material Design and Discovery (QMLMaterial), whose aim is using an artificial agent (defined by QML regressi"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2412.00504","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2412.00504/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}