论文标题

gan和闭合:多尺度建模中的微麦克罗一致性

GANs and Closures: Micro-Macro Consistency in Multiscale Modeling

论文作者

Crabtree, Ellis R., Bello-Rivas, Juan M., Ferguson, Andrew L., Kevrekidis, Ioannis G.

论文摘要

在从蛋白质折叠到材料发现的许多领域中,对分子系统的相位空间进行了采样(更普遍地是通过随机微分方程建模的复杂系统)是一个至关重要的建模步骤。这些问题本质上通常是多尺度的:可以用少数“缓慢”反应坐标参数参数的低维有效自由能表面来描述。其余的“快速”自由度在反应坐标值上填充了平衡度量。有关此类问题的抽样程序用于估计有效的自由能差以及相对于条件平衡分布的合奏平均值;后者平均值可导致有效减少动态模型的关闭。多年来,已经开发了增强的采样技术与分子模拟。引人入胜的类比是与机器学习领域(ML)产生的,在该领域中,生成的对抗网络可以从低维概率分布中产生高维样品。该样本生成从有关其低维表示的信息中返回模型状态的合理高维空间实现。在这项工作中,我们提出了一种方法,该方法将基于物理学的模拟和偏置方法与基于ML的条件生成对抗网络对有条件分布进行采样。我们调节精细规模实现的“粗糙描述符”可以先验地知道,也可以通过降低非线性维度来学习。我们建议这可能会带来两种方法的最佳特征:我们证明,夫妻CGAN具有基于物理学的增强采样技术的框架可以改善多尺度SDE Dynamical System采样,甚至显示出对增加复杂性系统的希望。

Sampling the phase space of molecular systems -- and, more generally, of complex systems effectively modeled by stochastic differential equations -- is a crucial modeling step in many fields, from protein folding to materials discovery. These problems are often multiscale in nature: they can be described in terms of low-dimensional effective free energy surfaces parametrized by a small number of "slow" reaction coordinates; the remaining "fast" degrees of freedom populate an equilibrium measure on the reaction coordinate values. Sampling procedures for such problems are used to estimate effective free energy differences as well as ensemble averages with respect to the conditional equilibrium distributions; these latter averages lead to closures for effective reduced dynamic models. Over the years, enhanced sampling techniques coupled with molecular simulation have been developed. An intriguing analogy arises with the field of Machine Learning (ML), where Generative Adversarial Networks can produce high dimensional samples from low dimensional probability distributions. This sample generation returns plausible high dimensional space realizations of a model state, from information about its low-dimensional representation. In this work, we present an approach that couples physics-based simulations and biasing methods for sampling conditional distributions with ML-based conditional generative adversarial networks for the same task. The "coarse descriptors" on which we condition the fine scale realizations can either be known a priori, or learned through nonlinear dimensionality reduction. We suggest that this may bring out the best features of both approaches: we demonstrate that a framework that couples cGANs with physics-based enhanced sampling techniques can improve multiscale SDE dynamical systems sampling, and even shows promise for systems of increasing complexity.

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