{"paper":{"title":"Derivative Informed Learning of Exchange-Correlation Functionals","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["quant-ph"],"primary_cat":"cs.LG","authors_text":"Abdul Aldossary, Al\\'an Aspuru-Guzik, Andreas Burger, Eike S. Eberhard, Luca A. Thiede, Nicholas Gao, Stephan G\\\"unnemann, Vignesh Bhethanabotla","submitted_at":"2026-06-02T23:07:54Z","abstract_excerpt":"Machine-learned (ML) exchange-correlation (XC) functionals aim to replace human-designed density functional approximations by learning directly from reference data, but they still do not consistently outperform traditional $\\mathcal{O}(N^4)$-scaling hybrid functionals. We study a hybrid-distillation setting in which $\\mathcal{O}(N^3)$-scaling ML-XC functionals are trained to reproduce B3LYP/def2-SVP targets. We introduce Derivative Informed XC-Loss (DI-Loss), a loss that incorporates additional information from the reference hybrid functional by supervising first and second derivatives of the "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2606.04279","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/2606.04279/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"}