arXiv:2502.01889cs.LGcs.AI2025-02被引 2

让神经最优传输模型更简洁可解释,提升生物数据分析效果

Displacement-Sparse Neural Optimal Transport

  • 用新正则化方法学习稀疏位移映射,增强可解释性
  • 在高维数据上比传统方法更准且训练更稳定
  • 适合需要可解释性的生物医学机器学习应用

最优传输(OT)旨在寻找一个将概率测度从一个分布转移到另一个分布的映射 $T$,同时最小化成本函数。近年来,神经最优传输求解器因其相比传统精确Sinkhorn求解器在计算和内存效率上的优势,被广泛应用于高维生物数据场景,如药物扰动分析。然而,神经OT求解器学习到的高维映射通常过于复杂,导致可解释性差。已有研究通过设计弹性代价函数,在精确OT求解器中引入了 extit{位移稀疏映射},但该方法无法直接应用于神经OT框架。本文提出一种直观且理论严谨的方法,在神经OT求解器中学习 extit{位移稀疏映射}。基于新公式,我们引入一种新型平滑$\\\\\\\ exttt{l}_0$正则化项,优于先前基于$\\\\texttt{l}_1$的方法。借助输入凸神经网络的灵活性,我们进一步构建了一种自适应控制稀疏强度的启发式框架,这一方法仅在神经OT范式下可行。我们在大规模高维训练中验证了该自适应框架的必要性,不仅提升了准确性,还显著增强了下游应用的实际可用性。

原文摘要 · Abstract (English)

Optimal transport (OT) aims to find a map $T$ that transports mass from one probability measure to another while minimizing a cost function. Recently, neural OT solvers have gained popularity in high dimensional biological applications such as drug perturbation, due to their superior computational and memory efficiency compared to traditional exact Sinkhorn solvers. However, the overly complex high dimensional maps learned by neural OT solvers often suffer from poor interpretability. Prior work addressed this issue in the context of exact OT solvers by introducing \emph{displacement-sparse maps} via designed elastic cost, but such method failed to be applied to neural OT settings. In this work, we propose an intuitive and theoretically grounded approach to learning \emph{displacement-sparse maps} within neural OT solvers. Building on our new formulation, we introduce a novel smoothed $\ell_0$ regularizer that outperforms the $\ell_1$ based alternative from prior work. Leveraging Input Convex Neural Network's flexibility, we further develop a heuristic framework for adaptively controlling sparsity intensity, an approach uniquely enabled by the neural OT paradigm. We demonstrate the necessity of this adaptive framework in large-scale, high-dimensional training, showing not only improved accuracy but also practical ease of use for downstream applications.

最优传输神经网络可解释性生物信息

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