arXiv:2606.29584physics.chem-phcond-mat.mtrl-sci2026-06被引 1

提升原子间势能模型的力方向预测精度,解决传统方法缺失高阶张量信息的问题。

Geometric Algebra Meets Cartesian Tensors: Higher-Order Equivariance for Interatomic Potentials

论文配图:Geometric Algebra Meets Cartesian Tensors: Higher-Order Equivariance for Interatomic Potentials
图 1 · 摘自论文原文
  • 引入双轨机制,将克利福德多向量与对称无迹张量结合,实现高阶各向同性不变性
  • 在rMD17上力方向相似度从0.055提升至0.551,方向预测性能提升一个数量级
  • 无需克莱布什-戈登表或e3nn调用,适合需高效高精度分子动力学模拟的研究者

$ℂ(3,0)$ 原子间势能模型虽具代数优雅性,但对力的方向预测不佳。在十二种模型的十分子rMD17研究中,所有$L\leq1$基线的总体力余弦相似度均低于0.25。根源在于:$\mathbb{R}^3$中两向量的几何积仅体现其不可约表示中的$L=0$和$L=1$分量,缺失对称无迹二阶张量成分,导致消息传递层中每边双线性项不完整。为此提出CliffordSTF,通过双轨收缩将克利福德多向量与二阶、三阶闭式对称无迹张量耦合,仅使用单一可学习双线性项,无需克莱布什-戈登表、威格纳-D矩阵或e3nn调用。在rMD17上,CliffordSTF将总体力余弦相似度从基础克利福德模型的0.055提升至0.551,方向预测性能实现数量级提升;同时力的平均绝对误差降低15.8%,能量平均绝对误差降低10.9%。在所有无CG或体有序基线上表现最优(全部≤0.17)。在催化基准测试中,于OC22上取得最佳分布外S2EF能量平均绝对误差,于OC22 IS2RE上成为所有$L\geq2$方法中分布内能量平均绝对误差最佳者。十一组消融实验表明,两轨道互补,单独使用任一轨道均无法达到联合模型效果。

原文摘要 · Abstract (English)

$\mathrm{Cl}(3,0)$ interatomic potentials, despite their algebraic elegance, predict force magnitudes accurately but force directions poorly. Across ten rMD17 molecules, every $L \leq 1$ baseline in our twelve-model study attains aggregate force-cosine similarity below $0.25$. The cause is structural. The geometric product of two vectors in $\mathbb{R}^3$ realises only the $L=0$ and $L=1$ components of its irreducible representation content, leaving the symmetric-traceless rank-2 component absent from the per-edge bilinear that drives each message-passing layer. We address this with CliffordSTF, which couples the Clifford multivector to closed-form symmetric-traceless tensor tracks at ranks two and three through bilinear cross-track contractions, using a single learned bilinear and no Clebsch--Gordan tables, Wigner-$D$ matrices, or e3nn calls. On rMD17, CliffordSTF raises aggregate force-cosine similarity from $0.055$ (base Clifford) to $0.551$, an order-of-magnitude relative directional gain, alongside improved magnitude accuracy (force MAE $15.8\%$ lower; energy MAE $10.9\%$ lower). It outperforms all CG-free or body-ordered baselines in our study (all $\leq 0.17$). On catalysis benchmarks, CliffordSTF achieves the best out-of-distribution S2EF energy MAE on OC22 in our experiments, and the best in-distribution energy MAE among $L \geq 2$ methods on OC22 IS2RE. An eleven-variant ablation shows the two tracks are complementary: neither alone matches the combined model.

原子势能高阶等变张量网络分子动力学

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