新模型直接预测分子极化率张量,精度更高且推理更快。
Tensor Channel Equivariant Graph Neural Networks for Molecular Polarizability Prediction

- 用张量通道显式传递极化率结构信息,贯穿消息传播过程。
- 在相同参数量下,全张量和各向异性误差均低于基线模型。
- 适合需要高精度张量输出的分子性质预测任务。
我们提出一种张量-通道等变图神经网络,用于直接预测分子极化率张量。基于高效的PaiNN架构,我们在隐藏表示中引入与极化率各向同性和各向异性分量分解对齐的对称二阶张量通道。与仅在读出层构建张量输出的方法不同,本模型通过几何启发的张量基,在消息传递全程保持张量结构。这使得模型架构与目标张量高度匹配。在优化后的QM7-X构型上,该模型在相同训练条件下,相比PaiNN风格读出基线和介电MACE基线,实现更低的全张量误差和各向异性误差,且参数量几乎相同。在此受控设置下,其性能优于MACE,同时推理速度显著更快。消融实验表明,性能提升并非单纯由容量增加导致,而是显式张量传播与针对各向异性部分的无迹目标参数化共同作用的结果。在所考虑的张量基中,学习到的方向特征间交互表现最佳,说明其对分子极化率建模尤为有效。旋转等变性测试确认所有对比模型数值上均满足等变性,因此观测到的改进归因于对目标张量本身的更好学习。总体而言,对于结构化张量目标,在当前训练设置下,传播目标对齐的张量特征可超越仅读出阶段构造张量或更通用高阶等变模型。
原文摘要 · Abstract (English)
We introduce a tensor-channel equivariant graph neural network for direct prediction of molecular polarizability tensors. Building on the efficient PaiNN architecture, we augment the hidden representation with explicit symmetric rank-2 tensor channels aligned with the decomposition of polarizability into isotropic and anisotropic components. In contrast to approaches that construct tensor outputs only at readout, our model propagates tensor structure throughout message passing using geometrically motivated tensor bases. This yields a target-aligned architecture for tensor-valued molecular prediction. On optimized QM7-X geometries, the proposed model achieves lower full-tensor and anisotropic error than both a PaiNN-style readout baseline and a dielectric MACE baseline under matched training conditions and at nearly identical parameter count. In this controlled setting, it also outperforms MACE while remaining substantially faster at inference. Ablation studies show that the gain does not arise from increased capacity alone, but from the combination of explicit tensor propagation and a traceless target parameterization matched to the anisotropic part of the polarizability tensor. Among the tensor bases considered, the strongest results are obtained from interactions between learned directional features, indicating that these are particularly effective for modeling molecular polarizability. Rotational equivariance tests further confirm that all compared models are numerically equivariant, so the observed improvements are attributable to better learning of the target tensor itself. Overall, our results show that for structured tensor-valued targets, propagating target-aligned tensor features can outperform both readout-only tensor construction and a more general higher-order equivariant model in the present training setting.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。