用能量函数的海森矩阵改进生成模型,让样本更符合物理系统的自然分布。
Hessian-Informed Flow Matching
- 将能量函数的海森矩阵融入流匹配框架,捕捉局部曲率与各向异性特征。
- 在MNIST和Lennard-Jones粒子数据集上提升测试样本的似然得分。
- 适合需要高精度物理系统建模的研究者,如分子动力学与机器人控制。
建模朝平衡分布演化的复杂系统在分子动力学和机器人控制等物理应用中至关重要。这些系统通常遵循潜在能量函数的随机梯度下降,收敛到能量极小值附近的稳态分布。其局部协方差由能量景观的曲率决定,常呈现各向异性特征。尽管基于流的生成模型已在生成此类分布中取得进展,但普遍采用各向同性条件概率路径,难以捕捉协方差结构。本文提出海森矩阵引导的流匹配(HI-FM),将能量函数的海森矩阵引入流匹配框架中的条件流。该方法可显式建模局部曲率与各向异性协方差结构。理论基础源自动力系统中的线性化定理,并结合时间变换与等变性设计。在MNIST与Lennard-Jones粒子数据集上的实验表明,HI-FM显著提升了测试样本的对数似然。
原文摘要 · Abstract (English)
Modeling complex systems that evolve toward equilibrium distributions is important in various physical applications, including molecular dynamics and robotic control. These systems often follow the stochastic gradient descent of an underlying energy function, converging to stationary distributions around energy minima. The local covariance of these distributions is shaped by the energy landscape's curvature, often resulting in anisotropic characteristics. While flow-based generative models have gained traction in generating samples from equilibrium distributions in such applications, they predominately employ isotropic conditional probability paths, limiting their ability to capture such covariance structures. In this paper, we introduce Hessian-Informed Flow Matching (HI-FM), a novel approach that integrates the Hessian of an energy function into conditional flows within the flow matching framework. This integration allows HI-FM to account for local curvature and anisotropic covariance structures. Our approach leverages the linearization theorem from dynamical systems and incorporates additional considerations such as time transformations and equivariance. Empirical evaluations on the MNIST and Lennard-Jones particles datasets demonstrate that HI-FM improves the likelihood of test samples.
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。