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