LLM Reasoning 相关度: 5/10

Efficient Equivariant High-Order Crystal Tensor Prediction via Cartesian Local-Environment Many-Body Coupling

Dian Jin, Yancheng Yuan, Xiaoming Tao
arXiv: 2602.04323v1 发布: 2026-02-04 更新: 2026-02-04

AI 摘要

CEITNet通过笛卡尔局部环境张量网络高效预测高阶晶体张量。

主要贡献

  • 提出CEITNet模型,用于高效预测高阶晶体张量性质
  • 使用笛卡尔张量基构建等变输出,提高计算效率
  • 在多个数据集上验证了CEITNet的准确性和效率

方法论

构建原子多通道笛卡尔局部环境张量,通过可学习的通道空间交互进行多体混合,实现高效高阶张量预测。

原文摘要

End-to-end prediction of high-order crystal tensor properties from atomic structures remains challenging: while spherical-harmonic equivariant models are expressive, their Clebsch-Gordan tensor products incur substantial compute and memory costs for higher-order targets. We propose the Cartesian Environment Interaction Tensor Network (CEITNet), an approach that constructs a multi-channel Cartesian local environment tensor for each atom and performs flexible many-body mixing via a learnable channel-space interaction. By performing learning in channel space and using Cartesian tensor bases to assemble equivariant outputs, CEITNet enables efficient construction of high-order tensor. Across benchmark datasets for order-2 dielectric, order-3 piezoelectric, and order-4 elastic tensor prediction, CEITNet surpasses prior high-order prediction methods on key accuracy criteria while offering high computational efficiency.

标签

晶体张量预测 等变神经网络 张量网络

arXiv 分类

cs.LG cs.AI