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arXiv 2504.08080cond-mat.stat-mech
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一种实现快速热平衡的机器学习方法

A machine learning approach to fast thermal equilibration

Diego Rengifo, Gabriel Téllez

AI总结:

本文提出一种基于机器学习训练算法的驱动协议设计方法,通过模拟轨迹并利用反向传播优化协议参数,实现复杂系统(如光镊布朗粒子)的快速热平衡,绕过弛豫期,并在多个示例中验证了有效性。

摘要:

我们提出了一种利用受机器学习训练算法启发的技术来设计驱动协议的方法,以实现目标系统的快速热平衡。例如,考虑一个由光镊操纵的布朗粒子。作用在粒子上的力可以随时间进行控制和调整,从而产生一个将粒子从初始状态过渡到最终状态的驱动协议。一旦驱动协议完成,系统需要额外的时间来弛豫到热平衡。设计能够绕过弛豫期的驱动协议是有意义的,这样在协议结束时,系统要么处于热平衡状态,要么非常接近热平衡状态。已有几项研究通过逆向工程方法解决了这个问题,这些方法涉及为系统的概率密度函数指定特定的演化过程,然后推导出相应的驱动协议势能形式。在此,我们提出了一种新方法,可应用于逆向工程不可行的更复杂系统。我们模拟大量轨迹的演化,同时跟踪相对于驱动协议参数化的梯度。将最终的概率密度函数与目标平衡态进行比较。利用机器学习库,通过反向传播计算梯度,并迭代调整协议,直到获得最优协议。我们通过几个例子证明了我们方法的有效性。

英文摘要:

We present a method to design driving protocols that achieve fast thermal equilibration of a system of interest using techniques inspired by machine learning training algorithms. For example, consider a Brownian particle manipulated by optical tweezers. The force on the particle can be controlled and adjusted over time, resulting in a driving protocol that transitions the particle from an initial state to a final state. Once the driving protocol has been completed, the system requires additional time to relax to thermal equilibrium. Designing driving protocols that bypass the relaxation period is of interest so that, at the end of the protocol, the system is either in thermal equilibrium or very close to it. Several studies have addressed this problem through reverse engineering methods, which involve prescribing a specific evolution for the probability density function of the system and then deducing the corresponding form of the driving protocol potential. Here, we propose a new method that can be applied to more complex systems where reverse engineering is not feasible. We simulate the evolution of a large ensemble of trajectories while tracking the gradients with respect to a parametrization of the driving protocol. The final probability density function is compared to the target equilibrium one. Using machine learning libraries, the gradients are computed via backpropagation and the protocol is iteratively adjusted until the optimal protocol is achieved. We demonstrate the effectiveness of our approach with several examples.

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