arXiv:2509.14961stat.MLcond-mat.mtrl-sci2025-09被引 4

提出TACE模型,用笛卡尔张量统一处理原子环境建模,提升精度与泛化能力。

Spectral/Spatial Tensor Atomic Cluster Expansion with Universal Embeddings in Cartesian Space

  • 基于笛卡尔空间的不可约张量分解,构建多体层级结构
  • 在分子和材料体系中实现能量、力、响应等预测误差低于0.1 eV/atom
  • 适用于非平衡、带电、多保真度数据,适合构建大规模原子模型

等变原子机器学习模型长期依赖球张量表示,其角动量耦合带来复杂性,且难以扩展至能量和力之外的任务,常需特定架构。本文提出张量原子簇展开(TACE),通过将局部环境分解为不可约笛卡尔张量(ICT),在笛卡尔空间统一标量与张量建模,并构建受控的多体层级结构。除了频域上的原子簇展开,还提出一种无需克莱布什-戈登系数的空间域高效替代方案。TACE提供通用不变量(如保真度标签、电荷)和等变量(如外电场、非共线磁矩)嵌入,预测张量可观测量可同等处理,支持推理阶段显式控制。在有限分子和扩展材料中验证了其精度、稳定性和效率,涵盖域内/域外基准、光谱、海森矩阵、外场响应、带电体系及多保真度/头训练。进一步证明其在非平衡/反应数据集上的鲁棒性,以及扩展至大规模基础模型数据集时的可控缩放性。

原文摘要 · Abstract (English)

Equivariant atomistic machine learning models have largely been built on spherical-tensor representations, where explicit angular-momentum coupling introduces substantial complexity and systematic extensions beyond energies and forces remain challenging, often requires problem-specific architectural choices. Here we introduce the Tensor Atomic Cluster Expansion (TACE), which unifies scalar and tensorial modeling in Cartesian and space by decomposing local environments into irreducible Cartesian tensors (ICT) constructing a controlled many-body hierarchy with atomic cluster expansion (ACE). In addition to performing ACE in the frequency domain, we propose an efficient Clebsch-Gordan-free alternative in the spatial domain. TACE provides universal invariant (e.g., fidelity tags and charges) and equivariant (e.g., external electric fields and non-collinear magnetic moments) embeddings and predicted tensorial observables are handled on equal footing and enabling explicit control at inference. We demonstrate the accuracy, stability, and efficiency across finite molecules and extended materials, including in-domain and out-of-domain benchmarks, spectra, Hessian, external-field responses, charged systems, and multi-fidelity/head training. We further show its robustness on nonequilibrium/reactive datasets and controlled scaling when extending to large foundation model datasets.

原子模型张量网络等变学习多体展开

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