English(EN) Using large language models to probe the limits of atom-centered structural descriptors

大型语言模型揭示材料科学描述符的局限性

作者 PulseAugur 编辑部 · [1 个来源] · 2026-07-30 04:00

研究人员利用大型语言模型（LLMs）识别了材料科学中使用的原子中心结构描述符的局限性。这些大型语言模型帮助发现了即使在考虑复杂的邻域簇和离散化描述符时仍然无法区分的特定三维结构。这项工作突显了人工智能在科学领域的新颖应用，促进了不同研究社区之间的知识转移，并加速了科学突破。 AI

影响展示了人工智能弥合科学学科之间知识差距和加速发现的潜力。

排序理由学术论文，详细介绍研究结果。[lever_c_demoted from research: ic=1 ai=1.0]

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arXiv cs.LG TIER_1 English(EN) · Michelangelo Domina, Michele Ceriotti · 2026-07-30 04:00

利用大型语言模型探究原子中心结构描述符的极限

arXiv:2607.26984v1 Announce Type: cross Abstract: Mapping an atomic structure to a compact set of geometric descriptors is an essential step in any machine-learning application to atomic-scale modeling. A powerful and widely-used approach can be understood as a discretization of …