arXiv:2410.15128cs.LGcs.AI2024-10被引 6

用学习到的势能函数,高效生成跨能垒的分子路径。

Generalized Flow Matching for Transition Dynamics Modeling

  • 从局部动力学数据推断势能函数,构建广义流匹配框架
  • 在学习的势能下,采样高概率路径,成功率显著提升
  • 迭代优化路径权重,适合蛋白质折叠等复杂系统建模

模拟元稳定态之间的转变动力学是动态系统与随机过程中的基础挑战,在蛋白质折叠、化学反应和神经活动等领域有广泛应用。然而,由于存在高能垒,需采样大量路径,其中仅极小部分能到达目标元稳定态,计算成本极高。为此,我们提出一种数据驱动方法,通过学习局部动力学的非线性插值来加速模拟。具体而言,从局部动力学数据中推断势能函数,并构建广义流匹配框架,学习向量场以在该势能函数下采样两个边际分布间的高概率路径。此外,通过为采样路径分配重要性权重并缓存更可能的路径进行迭代训练,持续优化模型。我们在合成数据和真实分子系统上验证了该方法在生成高概率路径方面的有效性。

原文摘要 · Abstract (English)

Simulating transition dynamics between metastable states is a fundamental challenge in dynamical systems and stochastic processes with wide real-world applications in understanding protein folding, chemical reactions and neural activities. However, the computational challenge often lies on sampling exponentially many paths in which only a small fraction ends in the target metastable state due to existence of high energy barriers. To amortize the cost, we propose a data-driven approach to warm-up the simulation by learning nonlinear interpolations from local dynamics. Specifically, we infer a potential energy function from local dynamics data. To find plausible paths between two metastable states, we formulate a generalized flow matching framework that learns a vector field to sample propable paths between the two marginal densities under the learned energy function. Furthermore, we iteratively refine the model by assigning importance weights to the sampled paths and buffering more likely paths for training. We validate the effectiveness of the proposed method to sample probable paths on both synthetic and real-world molecular systems.

动力学建模流匹配分子模拟

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