Graph Atomic Cluster Expansion for Semilocal Interactions beyond Equivariant Message Passing

IF 11.6 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Physical Review X Pub Date : 2024-06-03 DOI:10.1103/physrevx.14.021036
Anton Bochkarev, Yury Lysogorskiy, Ralf Drautz
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Abstract

The atomic cluster expansion provides local, complete basis functions that enable efficient parametrization of many-atom interactions. We extend the atomic cluster expansion to incorporate graph basis functions. This naturally leads to representations that enable the efficient description of semilocal interactions in physically and chemically transparent form. Simplification of the graph expansion by tensor decomposition results in an iterative procedure that comprises current message-passing machine learning interatomic potentials. We demonstrate the accuracy and efficiency of the graph atomic cluster expansion for a number of small molecules, clusters, and a general-purpose model for carbon. We further show that the graph atomic cluster expansion scales linearly with the number of neighbors and layer depth of the graph basis functions.

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超越等量信息传递的半局部交互的图原子簇扩展
原子簇扩展提供了局部的、完整的基函数,可以高效地对多原子相互作用进行参数化。我们对原子团扩展进行了扩展,纳入了图形基函数。这自然会导致以物理和化学透明的形式有效描述半局部相互作用的表征。通过张量分解来简化图展开,从而产生了一种迭代程序,该程序包括当前的消息传递机器学习原子间势。我们展示了图原子团簇扩展在一些小分子、团簇和通用碳模型中的准确性和效率。我们进一步证明,图原子团簇扩展与图基函数的邻域数和层深度成线性关系。
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来源期刊
Physical Review X
Physical Review X PHYSICS, MULTIDISCIPLINARY-
CiteScore
24.60
自引率
1.60%
发文量
197
审稿时长
3 months
期刊介绍: Physical Review X (PRX) stands as an exclusively online, fully open-access journal, emphasizing innovation, quality, and enduring impact in the scientific content it disseminates. Devoted to showcasing a curated selection of papers from pure, applied, and interdisciplinary physics, PRX aims to feature work with the potential to shape current and future research while leaving a lasting and profound impact in their respective fields. Encompassing the entire spectrum of physics subject areas, PRX places a special focus on groundbreaking interdisciplinary research with broad-reaching influence.
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