{"paper":{"title":"Discovering Crystal Structure Prediction Algorithms with an AI Co-Scientist","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cs.AI"],"primary_cat":"cs.LG","authors_text":"Kiyoung Seong, Nayoung Kim, Sungsoo Ahn","submitted_at":"2026-06-22T05:24:10Z","abstract_excerpt":"We introduce Human-AI Co-discovery system (HACO) for scientific algorithm discovery through cross-domain search and sparse human steering. Starting from the goal of generating crystal structures from chemical compositions, HACO searched across generative modeling methodologies from multiple fields and identified MaskGIT, a masked generative model from vision, as a promising framework for crystal structure prediction (CSP). HACO instantiated this masked formulation as a discrete token model of crystal structure; guided by sparse high-level human objectives, it then added crystallographic symmet"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2606.22866","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/2606.22866/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"}