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arXiv 2103.05096math.OCmath.PR
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热力学平衡的随机梯度下降和快速松弛:一种随机控制方法

Stochastic gradient descent and fast relaxation to thermodynamic equilibrium: a stochastic control approach

Tobias Breiten, Carsten Hartmann, Lara Neureither, Upanshu Sharma

摘要:

研究了受线性反馈力控制的欠阻尼Langevin方程的平衡收敛性。具体而言,我们感兴趣的是采样可能的多峰不变概率分布的Langevin系统在小噪声(或低温),其中的动态可以很容易地被困在亚稳态子集的相空间。我们遵循[陈等人,J.Math.Phys.56,113302,2015],并考虑在高温下模拟的朗之万方程,其中控制起平衡附加噪声的摩擦的作用,以便在较低温度下恢复原始不变测度。我们讨论了不同的限制,温度比趋于无穷大,并证明收敛到一个极限动态。事实证明,取决于是否较低(“目标”)或较高(“模拟”)的温度是固定的,受控动态收敛到过阻尼朗之万方程或确定性梯度流。这意味着(a)遍历极限和大温度分离极限一般不交换,以及(b)不可能通过使温度分离越来越大来加速收敛到遍历极限的速度。我们讨论了这些观察的影响,从分子动力学的随机优化算法和增强的采样方案的角度。

英文摘要:

We study the convergence to equilibrium of an underdamped Langevin equation that is controlled by a linear feedback force. Specifically, we are interested in sampling the possibly multimodal invariant probability distribution of a Langevin system at small noise (or low temperature), for which the dynamics can easily get trapped inside metastable subsets of the phase space. We follow [Chen et al., J. Math. Phys. 56, 113302, 2015] and consider a Langevin equation that is simulated at a high temperature, with the control playing the role of a friction that balances the additional noise so as to restore the original invariant measure at a lower temperature. We discuss different limits as the temperature ratio goes to infinity and prove convergence to a limit dynamics. It turns out that, depending on whether the lower ("target") or the higher ("simulation") temperature is fixed, the controlled dynamics converges either to the overdamped Langevin equation or to a deterministic gradient flow. This implies that (a) the ergodic limit and the large temperature separation limit do not commute in general, and that (b) it is not possible to accelerate the speed of convergence to the ergodic limit by making the temperature separation larger and larger. We discuss the implications of these observation from the perspective of stochastic optimisation algorithms and enhanced sampling schemes in molecular dynamics.

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