arXiv:2501.18563cs.LG2025-01ICLR被引 5

不依赖微分方程,直接从数据学习系统行为描述。

No Equations Needed: Learning System Dynamics Without Relying on Closed-Form ODEs

  • 直接预测系统行为语义,跳过求解微分方程步骤
  • 可直观控制模型行为,确保符合实际约束
  • 适合需解释性与可控性的建模场景

数据驱动的动态系统建模是机器学习的关键领域。在药物研发等应用中,理解药代动力学模型的行为至关重要,例如确保血药浓度非负且衰减至零。传统方法通过发现闭式常微分方程(ODE)来获得洞察,但该过程耗时、依赖数学知识,且复杂方程难以分析。若结果不符合要求,修改方程或调整算法也极为困难,因符号形式与行为间关联模糊。本文提出概念性转变:针对低维动态系统,采用直接语义建模方法,不先求解方程,而是直接从数据预测系统行为的语义表示。此方法简化流程,支持在优化中引入直观先验,并可直接编辑模型行为以满足需求。相比传统闭式ODE,新方法更透明、灵活。

原文摘要 · Abstract (English)

Data-driven modeling of dynamical systems is a crucial area of machine learning. In many scenarios, a thorough understanding of the model's behavior becomes essential for practical applications. For instance, understanding the behavior of a pharmacokinetic model, constructed as part of drug development, may allow us to both verify its biological plausibility (e.g., the drug concentration curve is non-negative and decays to zero) and to design dosing guidelines. Discovery of closed-form ordinary differential equations (ODEs) can be employed to obtain such insights by finding a compact mathematical equation and then analyzing it (a two-step approach). However, its widespread use is currently hindered because the analysis process may be time-consuming, requiring substantial mathematical expertise, or even impossible if the equation is too complex. Moreover, if the found equation's behavior does not satisfy the requirements, editing it or influencing the discovery algorithms to rectify it is challenging as the link between the symbolic form of an ODE and its behavior can be elusive. This paper proposes a conceptual shift to modeling low-dimensional dynamical systems by departing from the traditional two-step modeling process. Instead of first discovering a closed-form equation and then analyzing it, our approach, direct semantic modeling, predicts the semantic representation of the dynamical system (i.e., description of its behavior) directly from data, bypassing the need for complex post-hoc analysis. This direct approach also allows the incorporation of intuitive inductive biases into the optimization algorithm and editing the model's behavior directly, ensuring that the model meets the desired specifications. Our approach not only simplifies the modeling pipeline but also enhances the transparency and flexibility of the resulting models compared to traditional closed-form ODEs.

动态系统数据驱动可解释性

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