arXiv:2504.19007cond-mat.stat-mechcond-mat.dis-nn2025-04被引 4

从轨迹涨落电流直接学习随机热力学,无需中间近似。

Learning Stochastic Thermodynamics Directly from Correlation and Trajectory-Fluctuation Currents

  • 基于电流构建机器学习损失函数,直接推导热力学量。
  • 可精确估计非稳态系统每条轨迹的熵产生率。
  • 为扩散模型与热力学建模提供统一新视角,适合跨领域研究者。

计算能力与数据获取的提升推动了数据驱动逆动力学问题的研究。对于与环境相互作用的小系统,其有效动力学本质上是随机的,因此需妥善处理数据中的噪声。本文针对服从朗之万动力学的系统,利用电流构建了一种随机建模的学习框架。电流近年来因在热力学不确定性关系(TURs)中约束熵产生(EP)而备受关注。我们揭示了累积电流与标准机器学习损失函数之间的基本关联,由此直接推导出多个关键热力学函数的损失函数,无需传统方法中常见的中间步骤——推导TUR。这些损失函数复现了由TUR及其他方法得出的结果,更重要的是,为此前无法获取的量提供了新路径,包括远离稳态时每条轨迹的熵产生。我们还探讨了高阶估计。该方法简洁且统一了动态推断与熵产生估计的最新方法。整体揭示了机器学习中的扩散模型与随机热力学中熵产生估计之间的深层联系。

原文摘要 · Abstract (English)

Markedly increased computational power and data acquisition have led to growing interest in data-driven inverse dynamics problems. These seek to answer a fundamental question: What can we learn from time series measurements of a complex dynamical system? For small systems interacting with external environments, the effective dynamics are inherently stochastic, making it crucial to properly manage noise in data. Here, we explore this for systems obeying Langevin dynamics and, using currents, we construct a learning framework for stochastic modeling. Currents have recently gained increased attention for their role in bounding entropy production (EP) from thermodynamic uncertainty relations (TURs). We introduce a fundamental relationship between the cumulant currents there and standard machine-learning loss functions. Using this, we derive loss functions for several key thermodynamic functions directly from the system dynamics without the (common) intermediate step of deriving a TUR. These loss functions reproduce results derived both from TURs and other methods. More significantly, they open a path to discover new loss functions for previously inaccessible quantities. Notably, this includes access to per-trajectory entropy production, even if the observed system is driven far from its steady-state. We also consider higher order estimation. Our method is straightforward and unifies dynamic inference with recent approaches to entropy production estimation. Taken altogether, this reveals a deep connection between diffusion models in machine learning and entropy production estimation in stochastic thermodynamics.

随机热力学熵产生机器学习轨迹分析

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