论文标题
流退火重要性采样引导程序
Flow Annealed Importance Sampling Bootstrap
论文作者
论文摘要
标准化流是可易处理的密度模型,可以近似复杂的目标分布,例如物理系统的Boltzmann分布。但是,当前用于训练流的方法要么具有寻求模式的行为,要么使用昂贵的MCMC方法事先生成的目标的样本,要么使用具有较高差异的随机损失。为了避免这些问题,我们以退火重要性采样(AIS)增强流量,并以$α= 2 $降低质量覆盖的$α$ divergence,从而最大程度地降低了重要性的重量差异。我们的方法是流动AIS引导(FAB),使用AIS在流动较差的目标区域生成样品,从而促进了新模式的发现。我们将FAB应用于多模式目标,并表明我们可以在以前的方法失败的情况下非常准确地近似它们。据我们所知,我们是第一个仅使用非标准化的目标密度来学习丙氨酸二肽分子的螺栓雄分布,而无需访问通过分子动力学(MD)模拟产生的样品:FAB比通过使用MD样品最大的训练而在使用100次使用100次使用100倍的目标目标评估的训练中产生比训练更好的结果。重新释放样品后,我们获得了几乎与地面真理几乎相同的二面角的无偏直方图。
Normalizing flows are tractable density models that can approximate complicated target distributions, e.g. Boltzmann distributions of physical systems. However, current methods for training flows either suffer from mode-seeking behavior, use samples from the target generated beforehand by expensive MCMC methods, or use stochastic losses that have high variance. To avoid these problems, we augment flows with annealed importance sampling (AIS) and minimize the mass-covering $α$-divergence with $α=2$, which minimizes importance weight variance. Our method, Flow AIS Bootstrap (FAB), uses AIS to generate samples in regions where the flow is a poor approximation of the target, facilitating the discovery of new modes. We apply FAB to multimodal targets and show that we can approximate them very accurately where previous methods fail. To the best of our knowledge, we are the first to learn the Boltzmann distribution of the alanine dipeptide molecule using only the unnormalized target density, without access to samples generated via Molecular Dynamics (MD) simulations: FAB produces better results than training via maximum likelihood on MD samples while using 100 times fewer target evaluations. After reweighting the samples, we obtain unbiased histograms of dihedral angles that are almost identical to the ground truth.