用傅里叶空间注意力显式建模长程相互作用,提升材料力场精度。
Reciprocal Space Attention for Learning Long-Range Interactions
- 将线性缩放注意力映射到傅里叶空间,直接学习长程作用
- 在多种体系上显著提升MACE模型对长程电势和色散的捕捉能力
- 无需预设电荷或经验假设,适合复杂材料与分子系统
机器学习原子间势(MLIP)通过直接拟合从头算数据,彻底改变了材料与分子的建模方式。然而,尽管这些模型在捕捉局部和半局域相互作用方面表现优异,当需要显式且高效处理长程相互作用时往往不足。为此,我们提出傅里叶空间注意力(Reciprocal-Space Attention, RSA),一种在傅里叶域中捕捉长程相互作用的框架。该方法可无缝集成至任意现有局部或半局域MLIP框架。核心贡献是将线性缩放注意力机制映射至傅里叶空间,实现对长程相互作用(如静电和色散)的显式建模,无需依赖预设电荷或其他经验假设。我们在多种基准测试中验证了该方法作为MACE骨干的长程修正的有效性,包括二聚体结合曲线、以色散主导的黑磷剥离、以及块体水的分子偶极密度。结果表明,RSA在广泛化学与材料体系中一致捕捉了长程物理特性。代码与数据集已开源于https://github.com/rfhari/reciprocal_space_attention。
原文摘要 · Abstract (English)
Machine learning interatomic potentials (MLIPs) have revolutionized the modeling of materials and molecules by directly fitting to ab initio data. However, while these models excel at capturing local and semi-local interactions, they often prove insufficient when an explicit and efficient treatment of long-range interactions is required. To address this limitation, we introduce Reciprocal-Space Attention (RSA), a framework designed to capture long-range interactions in the Fourier domain. RSA can be integrated with any existing local or semi-local MLIP framework. The central contribution of this work is the mapping of a linear-scaling attention mechanism into Fourier space, enabling the explicit modeling of long-range interactions such as electrostatics and dispersion without relying on predefined charges or other empirical assumptions. We demonstrate the effectiveness of our method as a long-range correction to the MACE backbone across diverse benchmarks, including dimer binding curves, dispersion-dominated layered phosphorene exfoliation, and the molecular dipole density of bulk water. Our results show that RSA consistently captures long-range physics across a broad range of chemical and materials systems. The code and datasets for this work is available at https://github.com/rfhari/reciprocal_space_attention
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