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A stochastic optimization approach to coarse-graining using a relative-entropy framework

机译:使用相对熵框架的随机优化的粗粒度方法

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摘要

Relative entropy has been shown to provide a principled framework for the selection of coarse-grained potentials. Despite the intellectual appeal of it, its application has been limited by the fact that it requires the solution of an optimization problem with noisy gradients. When using deterministic optimization schemes, one is forced to either decrease the noise by adequate sampling or to resolve to ad hoc modifications in order to avoid instabilities. The former increases the computational demand of the method while the latter is of questionable validity. In order to address these issues and make relative entropy widely applicable, we propose alternative schemes for the solution of the optimization problem using stochastic algorithms.
机译:相对熵已被证明为选择粗粒度电势提供了有原则的框架。尽管它具有理论上的吸引力,但它的应用受到以下事实的限制,即它需要解决带有噪声梯度的优化问题。当使用确定性优化方案时,为了避免不稳定,必须通过适当的采样来降低噪声或解决临时修改。前者增加了该方法的计算需求,而后者具有可疑的有效性。为了解决这些问题并使相对熵广泛适用,我们提出了使用随机算法解决优化问题的替代方案。

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