用大模型发现原子结构描述符的极限,揭示现有方法无法区分的复杂结构。
Using large language models to probe the limits of atom-centered structural descriptors

- 借助大语言模型挖掘跨领域知识,构造出难以用传统描述符区分的原子结构
- 即使考虑最多七邻域的簇结构,仍存在完全相同的描述符,表明现有方法有根本性缺陷
- 展示AI在跨学科知识整合中的潜力,助力科学发现加速
将原子结构映射为紧凑的几何描述符是原子尺度建模中机器学习应用的关键步骤。一种强大且广泛使用的方法可理解为对成对距离、三角形等的直方图离散化,生成层次化的对称不变原子中心描述符。然而,该方法底层(二、三、四邻域簇)已被发现不完整,存在对称性无关的结构具有完全相同描述符的情况。尽管更大邻域簇能解决已有退化问题,我们报告了即使考虑最多七邻域簇且在实际离散化水平下仍无法区分的3D结构实例,这些结构由大语言模型协助发现。其构造核心源于几十年前不同领域已知的结果,模型成功定位相关文献并识别其意义。我们认为这一实验揭示了人工智能在科学中的高价值用途:跨领域知识迁移,加速偶然发现转化为其他领域的范式突破。
原文摘要 · Abstract (English)
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 the histogram of pair distances, triangles, etc., that results in a hierarchy of symmetry-invariant atom-centered descriptors. Unfortunately, the lower rungs on this hierarchy (two, three, four-neighbor clusters) were found to be incomplete, with symmetry-unrelated pairs of structures having exactly the same descriptors. However, all the ``descriptor degeneracies'' reported so far are resolved by considering larger clusters of neighbors to build the descriptors. We report examples of 3D structures that are indistinguishable even if one considers clusters of up to seven neighbors, and to arbitrary order when considering a practical level of discretization of the descriptors, discovered with the assistance of large language models. The key ingredients in their construction can be traced to results that have been known for decades in different communities; the model was able to find the references and recognize their significance for the problem at hand. We believe this experiment exposes an extremely fruitful usage pattern for AI in science: translating results between different communities and application domains, accelerating the process by which serendipitous discoveries in a field become paradigm-shifting breakthroughs in another.
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