提出新方法高效计算稀有事件的路径,无需大量模拟。
Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling
- 用变分法重构杜布变换,将路径搜索转为优化问题。
- 在分子与蛋白质折叠任务中成功找到可行过渡路径。
- 无需模拟即可训练,适合复杂系统稀有事件研究。
动态系统中的稀有事件采样是自然科学中的基本问题,因轨迹空间呈指数级增长而带来巨大计算挑战。当系统遵循已知漂移的布朗运动时,条件化过程以到达指定终点或实现目标稀有事件的问题,可通过杜布的h变换精确解答。然而,直接估计该变换不可行,因需大量前向轨迹来估算稀有事件概率。本文提出杜布h变换的变分形式,将其转化为从给定初态到目标终态间轨迹的优化问题。为求解此问题,我们设计了一种无需仿真的训练目标,通过模型参数化自然施加边界条件。该方法显著缩小轨迹搜索空间,避免了昂贵的轨迹模拟和低效的重要性采样估计。我们在真实分子模拟与蛋白质折叠任务中验证了该方法可有效发现可行过渡路径。
原文摘要 · Abstract (English)
Rare event sampling in dynamical systems is a fundamental problem arising in the natural sciences, which poses significant computational challenges due to an exponentially large space of trajectories. For settings where the dynamical system of interest follows a Brownian motion with known drift, the question of conditioning the process to reach a given endpoint or desired rare event is definitively answered by Doob's h-transform. However, the naive estimation of this transform is infeasible, as it requires simulating sufficiently many forward trajectories to estimate rare event probabilities. In this work, we propose a variational formulation of Doob's h-transform as an optimization problem over trajectories between a given initial point and the desired ending point. To solve this optimization, we propose a simulation-free training objective with a model parameterization that imposes the desired boundary conditions by design. Our approach significantly reduces the search space over trajectories and avoids expensive trajectory simulation and inefficient importance sampling estimators which are required in existing methods. We demonstrate the ability of our method to find feasible transition paths on real-world molecular simulation and protein folding tasks.
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