用神经网络精准模拟随机反应系统,结果可解释且有可靠性保证
Interpretable Neural Approximation of Stochastic Reaction Dynamics with Guaranteed Reliability
- 构建可解释的神经框架,融合少量随机模拟提升精度
- 相比传统蒙特卡洛方法,方差降低多个数量级,计算效率提升数十倍
- 适合需要可信预测的科研与决策场景,如生物建模、流行病学
随机反应网络(SRNs)是化学动力学、流行病学、生态及合成生物学等系统的基础建模工具。其核心挑战在于对初始状态和时间的期望输出进行估计,这一任务通常无法解析求解,现有方法如有限状态投影或随机模拟算法计算成本高昂。现有深度学习方法虽具可扩展性,但缺乏可解释性和可靠性保障,限制了其在科学分析和现实决策中的应用。本文提出DeepSKA,一种兼具可解释性、可靠性和显著计算优势的神经框架。该方法生成数学透明的跨状态、跨时间与跨输出函数的泛化表示,并结合少量随机模拟,获得无偏、可证明收敛且方差大幅降低的估计结果。在九个不同类型的SRN模型上验证,包括最多含十种物种的非线性与非质量作用模型,均实现高精度预测和数量级的效率提升。该可解释且可靠的神经框架为其他马尔可夫系统(如随机微分方程)提供了可推广的方法基础。
原文摘要 · Abstract (English)
Stochastic Reaction Networks (SRNs) are a fundamental modeling framework for systems ranging from chemical kinetics and epidemiology to ecological and synthetic biological processes. A central computational challenge is the estimation of expected outputs across initial conditions and times, a task that is rarely solvable analytically and becomes computationally prohibitive with current methods such as Finite State Projection or the Stochastic Simulation Algorithm. Existing deep learning approaches offer empirical scalability, but provide neither interpretability nor reliability guarantees, limiting their use in scientific analysis and in applications where model outputs inform real-world decisions. Here we introduce DeepSKA, a neural framework that jointly achieves interpretability, guaranteed reliability, and substantial computational gains. DeepSKA yields mathematically transparent representations that generalise across states, times, and output functions, and it integrates this structure with a small number of stochastic simulations to produce unbiased, provably convergent, and dramatically lower-variance estimates than classical Monte Carlo. We demonstrate these capabilities across nine SRNs, including nonlinear and non-mass-action models with up to ten species, where DeepSKA delivers accurate predictions and orders-of-magnitude efficiency improvements. This interpretable and reliable neural framework offers a principled foundation for developing analogous methods for other Markovian systems, including stochastic differential equations.
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