论文标题
GraphVampnet,使用图形神经网络和变异方法来马匹工艺进行生物分子的动态建模
GraphVAMPNet, using graph neural networks and variational approach to markov processes for dynamical modeling of biomolecules
论文作者
论文摘要
从诸如蛋白质折叠或配体受体结合等生物分子过程的长时间轨迹中发现数据的低维表示至关重要,而动力学模型(例如Markov建模)已被证明可用于描述这些系统的动力学。最近,引入了一种无监督的机器学习技术,以端到端方式学习低维表示和线性动力学模型。 Vampnet基于Markov过程的变异方法(VAMP),并依靠神经网络来学习粗粒的动力学。在这一贡献中,我们将吸血鬼和图形神经网络相结合,以生成一个端到端的框架,以有效地从长时间的分子动力学轨迹中学习高级动力学和亚稳态状态。此方法具有图表的优势学习,并使用图形消息传递操作为每个数据点生成一个嵌入式,该数据点在吸血鬼中使用以生成粗粒表示。这种类型的分子表示会导致更高的分辨率和更容易解释的马尔可夫模型,而不是标准吸血鬼,从而实现了对生物分子过程的更详细的动力学研究。我们的GraphVampNet方法还通过注意机制增强了,以找到将不同亚稳态状态分类的重要残基。
Finding low dimensional representation of data from long-timescale trajectories of biomolecular processes such as protein-folding or ligand-receptor binding is of fundamental importance and kinetic models such as Markov modeling have proven useful in describing the kinetics of these systems. Recently, an unsupervised machine learning technique called VAMPNet was introduced to learn the low dimensional representation and linear dynamical model in an end-to-end manner. VAMPNet is based on variational approach to Markov processes (VAMP) and relies on neural networks to learn the coarse-grained dynamics. In this contribution, we combine VAMPNet and graph neural networks to generate an end-to-end framework to efficiently learn high-level dynamics and metastable states from the long-timescale molecular dynamics trajectories. This method bears the advantages of graph representation learning and uses graph message passing operations to generate an embedding for each datapoint which is used in the VAMPNet to generate a coarse-grained representation. This type of molecular representation results in a higher resolution and more interpretable Markov model than the standard VAMPNet enabling a more detailed kinetic study of the biomolecular processes. Our GraphVAMPNet approach is also enhanced with an attention mechanism to find the important residues for classification into different metastable states.