用变分法优化非平衡最优传输,让动态恢复更稳定高效。
Variational Regularized Unbalanced Optimal Transport: Single Network, Least Action
- 仅需学习标量场,通过变分原理直接满足最小作用量条件。
- 在模拟和真实单细胞数据上,作用量更低,收敛更快更稳定。
- 适合生物动力学建模,尤其关注演化路径的可靠性研究者。
从高维系统的少量快照中恢复动态过程是统计物理与机器学习中的关键挑战,广泛应用于计算生物学。现有方法多基于最优传输与薛定谔桥框架,其中正则化非平衡最优传输(RUOT)融合了随机动力学与未归一化分布。然而,许多方法未显式施加最优性条件,导致解难以满足最小作用量原理,且训练不稳定。为此,本文提出变分正则化非平衡最优传输(Var-RUOT),将RUOT的最优必要条件融入参数化空间与损失函数设计,仅需学习一个标量场即可求解问题,并能搜索更低作用量的解。我们还针对广义水样本-费舍尔-雷欧度量中增长惩罚函数的选择难题,提出了更符合生物先验的解决方案。在模拟数据与真实单细胞数据集上的实验表明,相比现有算法,Var-RUOT能获得更低作用量、更快收敛与更高训练稳定性。代码已公开于 https://github.com/ZerooVector/VarRUOT。
原文摘要 · Abstract (English)
Recovering the dynamics from a few snapshots of a high-dimensional system is a challenging task in statistical physics and machine learning, with important applications in computational biology. Many algorithms have been developed to tackle this problem, based on frameworks such as optimal transport and the Schrödinger bridge. A notable recent framework is Regularized Unbalanced Optimal Transport (RUOT), which integrates both stochastic dynamics and unnormalized distributions. However, since many existing methods do not explicitly enforce optimality conditions, their solutions often struggle to satisfy the principle of least action and meet challenges to converge in a stable and reliable way. To address these issues, we propose Variational RUOT (Var-RUOT), a new framework to solve the RUOT problem. By incorporating the optimal necessary conditions for the RUOT problem into both the parameterization of the search space and the loss function design, Var-RUOT only needs to learn a scalar field to solve the RUOT problem and can search for solutions with lower action. We also examined the challenge of selecting a growth penalty function in the widely used Wasserstein-Fisher-Rao metric and proposed a solution that better aligns with biological priors in Var-RUOT. We validated the effectiveness of Var-RUOT on both simulated data and real single-cell datasets. Compared with existing algorithms, Var-RUOT can find solutions with lower action while exhibiting faster convergence and improved training stability. Our code is available at https://github.com/ZerooVector/VarRUOT.
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