论文标题
调节范围的流量以进行稀有事件采样
Conditioning Normalizing Flows for Rare Event Sampling
论文作者
论文摘要
了解复杂分子过程的动力学通常与长期稳定状态之间不经常过渡的研究有关。采样此类罕见事件的标准方法是使用轨迹空间中随机步行生成过渡路径的集合。然而,这伴随着随后采样路径之间的较强相关性,并且在平行采样过程时具有固有的困难。我们建议基于神经网络生成的配置的过渡路径采样方案。这些是采用归一化流量获得的,即一种神经网络类,能够从给定分布中生成统计独立的样本。使用这种方法,不仅删除了访问的路径之间的相关性,而且采样过程很容易平行。此外,通过调节归一化流,可以将配置的采样转向感兴趣的区域。我们表明,这种方法可以解决过渡区域的热力学和动力学。
Understanding the dynamics of complex molecular processes is often linked to the study of infrequent transitions between long-lived stable states. The standard approach to the sampling of such rare events is to generate an ensemble of transition paths using a random walk in trajectory space. This, however, comes with the drawback of strong correlations between subsequently sampled paths and with an intrinsic difficulty in parallelizing the sampling process. We propose a transition path sampling scheme based on neural-network generated configurations. These are obtained employing normalizing flows, a neural network class able to generate statistically independent samples from a given distribution. With this approach, not only are correlations between visited paths removed, but the sampling process becomes easily parallelizable. Moreover, by conditioning the normalizing flow, the sampling of configurations can be steered towards regions of interest. We show that this approach enables the resolution of both the thermodynamics and kinetics of the transition region.