PRISMat: Policy-Driven, Permutation-Invariant Autoregressive Material Generation
PRISMat is a cost-effective, permutation-invariant model for generating crystal slabs. It outperforms LLMs in predicting surface properties like cleavage energy and work function, reducing error by 4× with faster inference. The model addresses the inefficiency of LLMs in high-throughput materials discovery.
[2605.16612] PRISMat: Policy-Driven, Permutation-Invariant Autoregressive Material Generation
[Submitted on 15 May 2026]
Title:PRISMat: Policy-Driven, Permutation-Invariant Autoregressive Material Generation
View a PDF of the paper titled PRISMat: Policy-Driven, Permutation-Invariant Autoregressive Material Generation, by Claire Schlesinger and 3 other authors
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Abstract:Rapid identification of candidate materials with target properties has become a key task in materials science. Machine learning has emerged as an alternative to physics-based simulation, offering a faster and cheaper way to filter materials based on their stability and other target properties, reducing the number of candidates that reach the costly synthesis stage. Recently, Large Language Models (LLMs) have been applied to this role, but these models are parameter-heavy and computationally expensive both during training and at inference time, making them unsuitable for high-throughput tasks. This inefficiency stems from both the large over-parameterization of language models and the difficulty of framing material generation as a sequence learning problem. In this paper, we present PRISMat, a cost-effective, permutation-invariant model, which addresses these limitations. We show that PRISMat, despite taking less time for inference, is able to outperform LLMs in generating crystal slabs conditioned on critical materials' surface properties. In targeted material discovery, we achieve mean absolute errors of 0.188 eV/A$^2$ and 2.79 eV for cleavage energy and work function tasks, respectively, reducing the error of the next best model by 4$\times$.
Comments: 10 pages, 8 figures, Under Review at Neurips 2026
Subjects:
Artificial Intelligence (cs.AI); Materials Science (cond-mat.mtrl-sci)
Cite as: arXiv:2605.16612 [cs.AI]
(or arXiv:2605.16612v1 [cs.AI] for this version)
https://doi.org/10.48550/arXiv.2605.16612
arXiv-issued DOI via DataCite (pending registration)
Submission history
From: Claire Schlesinger [view email] [v1] Fri, 15 May 2026 20:27:11 UTC (590 KB)
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