论文标题

国家预测信息瓶颈

State Predictive Information Bottleneck

论文作者

Wang, Dedi, Tiwary, Pratyush

论文摘要

理解从分子动力学(MD)模拟产生的大量高维数据的能力在很大程度上取决于对低维歧管的知识(由反应坐标或RC参数化),这些知识通常会区分相关的稳态状态和捕获相关慢速动力学的相关稳态状态。多年来,已经提出了基于机器学习和人工智能的方法来处理这种低维歧管,但经常批评它们与更传统和物理上可解释的方法脱节。为了解决此类问题,在这项工作中,我们提出了一种基于深度学习的状态预测信息瓶颈(SPIB)方法,以从高维分子模拟轨迹中学习RC。我们通过分析和数字证明了这种方法中的RC如何与化学物理学委员会深入联系,并可用于准确识别过渡状态。在这种方法中,关键的超参数是时间延迟,或者算法应对未来进行预测的未来。通过对基准系统进行仔细的比较,我们证明了这种超参数选择可以有用控制系统的基本状态分类。因此,我们认为这项工作代表了系统地应用基于深度学习的思想在分子模拟中的一步,以弥合人工智能与传统化学物理学之间的差距。

The ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics (MD) simulations is heavily dependent on the knowledge of a low dimensional manifold (parameterized by a reaction coordinate or RC) that typically distinguishes between relevant metastable states and which captures the relevant slow dynamics of interest. Methods based on machine learning and artificial intelligence have been proposed over the years to deal with learning such low-dimensional manifolds, but they are often criticized for a disconnect from more traditional and physically interpretable approaches. To deal with such concerns, in this work, we propose a deep learning based State Predictive Information Bottleneck (SPIB) approach to learn the RC from high dimensional molecular simulation trajectories. We demonstrate analytically and numerically how the RC learnt in this approach is deeply connected to the committor in chemical physics, and can be used to accurately identify transition states. A crucial hyperparameter in this approach is the time-delay, or how far into the future the algorithm should make predictions about. Through careful comparisons for benchmark systems, we demonstrate that this hyperparameter choice gives useful control over how coarse-grained we want the metastable state classification of the system to be. We thus believe that this work represents a step forward in systematic application of deep learning based ideas to molecular simulations in a way that bridges the gap between artificial intelligence and traditional chemical physics.

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