arXiv:2505.16082stat.MLcs.LG2025-05被引 5

新方法可从零散数据预测细胞演化,还能自学习波动规律。

Oh SnapMMD! Forecasting Stochastic Dynamics Beyond the Schrödinger Bridge's End

  • 用最大均值差异直接拟合状态与时间的联合分布
  • 能从数据中推断出依赖状态的随机波动,提升预测精度
  • 适合单细胞测序等缺失轨迹数据的演化预测任务

科学家常需基于有限时间点的“快照”数据,预测潜藏随机动态下的未来状态。例如,在单细胞转录组测序中,只能获取不同时间点多个样本的状态,无法追踪单个细胞的完整轨迹。现有基于薛定谔桥(Schrödinger bridge, SB)的方法擅长插值,但难以实现预测——因传统方法或预设参考动力学,或要求固定、不依赖状态的波动率,导致预测性能受限。本文提出新框架SnapMMD,通过最大均值差异(MMD)损失直接拟合状态与观测时间的联合分布,从而从数据中学习未知且依赖状态的波动率。在真实与合成数据上的实验表明,该方法能实现高精度预测;同时支持不完整状态测量,并提供类似$R^2$的拟合诊断指标。其插值能力及速度场重建性能在多数实验中优于甚至显著超越当前最优方法。

原文摘要 · Abstract (English)

Scientists often want to make predictions beyond the observed time horizon of "snapshot" data following latent stochastic dynamics. For example, in time course single-cell mRNA profiling, scientists have access to cellular transcriptional state measurements (snapshots) from different biological replicates at different time points, but they cannot access the trajectory of any one cell because measurement destroys the cell. Researchers want to forecast (e.g.) differentiation outcomes from early state measurements of stem cells. Recent Schrödinger-bridge (SB) methods are natural for interpolating between snapshots. But past SB papers have not addressed forecasting -- likely since existing methods either (1) reduce to following pre-set reference dynamics (chosen before seeing data) or (2) require the user to choose a fixed, state-independent volatility since they minimize a Kullback-Leibler divergence. Either case can lead to poor forecasting quality. In the present work, we propose a new framework, SnapMMD, that learns dynamics by directly fitting the joint distribution of both state measurements and observation time with a maximum mean discrepancy (MMD) loss. Unlike past work, our method allows us to infer unknown and state-dependent volatilities from the observed data. We show in a variety of real and synthetic experiments that our method delivers accurate forecasts. Moreover, our approach allows us to learn in the presence of incomplete state measurements and yields an $R^2$-style statistic that diagnoses fit. We also find that our method's performance at interpolation (and general velocity-field reconstruction) is at least as good as (and often better than) state-of-the-art in almost all of our experiments.

动态预测单细胞分析随机过程概率建模

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