arXiv:2606.15892cs.LG2026-06

改进标量通道精度,显著提升短程原子间势能的物理准确性。

Scalar-pathway fidelity improves physical accuracy in short-range equivariant interatomic potentials

论文配图:Scalar-pathway fidelity improves physical accuracy in short-range equivariant interatomic potentials
图 1 · 摘自论文原文
  • 通过物理感知邻域池化与谱混合器,仅调整标量通道增强表达能力
  • 在多种材料体系中使力误差降低22%~27%,能量误差降19%~22%
  • 方法轻量且可迁移,适合需高精度分子动力学模拟的研究者

精确的原子间势能可实现超越密度泛函理论尺度的材料、分子及界面分子动力学模拟。等变神经网络势能虽提升了局部几何表征能力,但其最终能量面依赖不变标量通道的聚合与频谱分辨,相关研究仍较薄弱。本文采用物理感知邻域(PAN)池化与物理引导谱(PGS)混合器作为可控标量路径探针:轻量级、保持对称性的修改,仅作用于ℓ=0通道,不改变等变张量主干。以高阶机制的MACE为骨架,PAN引入配位敏感的幅度调制,PGS则在边和读出标量特征中加入径向与截断谱基。在金属银、共价硅、短程离子锂氟(LiF/Li–F)子集以及MD17/rMD17分子体系中,该标量路径修正使MACE力误差降低22%~27%,能量误差降低19%~22%;含应力标签系统中,应力误差下降27%~28%,推理计算量仅增加约5%。Allegro与NequIP上方向一致的增益表明该修正具有跨架构可迁移性,但效果大小受模型结构影响。结果揭示标量路径保真度是短程等变原子势能的重要设计维度。

原文摘要 · Abstract (English)

Accurate interatomic potentials enable molecular dynamics of materials, molecules, and interfaces beyond density-functional-theory length and time scales. Equivariant neural network potentials have improved the representation of local geometry. However, their deployable energy surfaces ultimately manifest through invariant scalar channels, whose aggregation and spectral resolution remain comparatively underexamined. Here we use Physics-Aware Neighborhood (PAN) pooling and Physics-Guided Spectral (PGS) mixers as controlled scalar-pathway probes: lightweight, symmetry-preserving modifications that act only on \(\ell=0\) channels while leaving the equivariant tensor backbone unchanged. Using MACE as a high-body-order mechanistic scaffold, PAN adds coordination-sensitive amplitude modulation, whereas PGS augments edge and readout scalar features with radial and tapered spectral bases. Across metallic Ag, covalent Si, a short-range ionic LiF/Li--F subset, and MD17/rMD17 molecules, this scalar-pathway correction reduces MACE force errors by 22--27\% and energy errors by 19--22\%; on systems with stress labels, stress errors decrease by 27--28\%, at approximately 5\% additional inference-FLOPs cost. Directionally consistent gains in Allegro and NequIP further indicate that the correction is portable across distinct short-range equivariant backbones, although effect sizes remain architecture-dependent. These results identify scalar-pathway fidelity as a practical design dimension for short-range equivariant interatomic potentials.

分子动力学等变网络原子势能物理信息

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