用各向异性噪声提升分子力场建模,更符合真实原子运动规律。
Learning 3D Anisotropic Noise Distributions Improves Molecular Force Field Modeling
- 设计可生成原子特异性协方差矩阵的各向异性去噪框架
- 在MD17和OC22数据集上力预测准确率提升8.9%和6.2%
- 适合分子动力学、力场建模方向研究者参考
坐标去噪已成为3D分子预训练的有前景方法,因其与学习分子力场存在理论关联。然而现有方法依赖过于简化的分子动力学假设,认为原子运动是各向同性和同方差的。为此,我们提出新型去噪框架AniDS:面向3D分子去噪的各向异性变分自编码器。AniDS引入结构感知的各向异性噪声生成器,能为高斯噪声分布生成原子特异性的完整协方差矩阵,以更好反映分子系统中的方向性和结构变异性。这些协方差由成对原子相互作用作为各向异性修正项,从各向同性基底中推导而来。设计保证协方差矩阵对称、半正定且满足SO(3)等变性,同时具备更强建模复杂分子动力学的能力。大量实验表明,AniDS优于先前各向同性及同方差去噪模型,以及其它领先方法,在MD17和OC22基准上分别实现8.9%和6.2%的平均相对精度提升。对晶体与分子结构的案例研究表明,AniDS能自适应地在键合方向抑制噪声,符合物理化学原理。代码已开源于https://github.com/ZeroKnighting/AniDS。
原文摘要 · Abstract (English)
Coordinate denoising has emerged as a promising method for 3D molecular pretraining due to its theoretical connection to learning molecular force field. However, existing denoising methods rely on oversimplied molecular dynamics that assume atomic motions to be isotropic and homoscedastic. To address these limitations, we propose a novel denoising framework AniDS: Anisotropic Variational Autoencoder for 3D Molecular Denoising. AniDS introduces a structure-aware anisotropic noise generator that can produce atom-specific, full covariance matrices for Gaussian noise distributions to better reflect directional and structural variability in molecular systems. These covariances are derived from pairwise atomic interactions as anisotropic corrections to an isotropic base. Our design ensures that the resulting covariance matrices are symmetric, positive semi-definite, and SO(3)-equivariant, while providing greater capacity to model complex molecular dynamics. Extensive experiments show that AniDS outperforms prior isotropic and homoscedastic denoising models and other leading methods on the MD17 and OC22 benchmarks, achieving average relative improvements of 8.9% and 6.2% in force prediction accuracy. Our case study on a crystal and molecule structure shows that AniDS adaptively suppresses noise along the bonding direction, consistent with physicochemical principles. Our code is available at https://github.com/ZeroKnighting/AniDS.
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