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arXiv · 2606.22866

Discovering Crystal Structure Prediction Algorithms with an AI Co-Scientist

Kiyoung Seong·Nayoung Kim·Sungsoo Ahn
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Abstract

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 symmetry tokens, space group stratified sampling for polymorph coverage, and sub-bin coordinate refinement, yielding the Masked Generative Crystal Transformer (MaskGXT). On the MP-20 polymorph split, MaskGXT reaches 79.06% match-everyone-to-reference (METRe) accuracy, compared with 70.87% for the strongest evaluated baseline. MaskGXT also attains the best match rate on standard MP-20 and MPTS-52 CSP benchmarks. These results provide evidence that, in domains offering cheap, fast, and well-aligned validation, transfer-guided interactive AI co-scientists can contribute to scientific algorithm discovery by identifying transferable modeling principles and combining them with targeted human domain guidance.

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Kiyoung Seong, Nayoung Kim, Sungsoo Ahn. 2026-06-22. Discovering Crystal Structure Prediction Algorithms with an AI Co-Scientist. https://arxiv.org/abs/2606.22866

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