arXiv:2409.00034cs.LGcs.ET2024-09被引 2

用化学反应网络实现神经学习,更紧凑且天然支持梯度更新。

Neural CRNs: A Natural Implementation of Learning in Chemical Reaction Networks

  • 以分子浓度随时间演化模拟神经计算,避免传统分层架构。
  • 仅用两个阶段完成端到端监督学习,支持线性和非线性模型。
  • 原生集成一阶梯度近似,输入维度线性扩展而非组合爆炸。

具备自主学习能力的分子电路可为生物工程与合成生物学开辟新应用。现有化学神经计算多基于质量作用动力学的稳态计算,模拟离散层神经网络。本文提出一种基于动态系统的替代方案,将神经计算建模为分子浓度的时间演化过程。该模拟方法天然契合化学动力学,使电路更紧凑。通过三项关键演示验证优势:首先,仅用两个顺序阶段即实现端到端监督学习(最少必要阶段);其次,经适当简化后,线性与非线性建模电路仅需单分子和双分子反应实现,避免高阶化学复杂性;最后,原生支持一阶梯度近似,使非线性模型的计算规模随输入维度线性增长,而非组合式爆炸。所有电路构造均在多种回归与分类任务中通过训练与推理仿真验证。本工作为在合成生化系统中嵌入学习行为提供了可行路径。

原文摘要 · Abstract (English)

Molecular circuits capable of autonomous learning could unlock novel applications in fields such as bioengineering and synthetic biology. To this end, existing chemical implementations of neural computing have mainly relied on emulating discrete-layered neural architectures using steady-state computations of mass action kinetics. In contrast, we propose an alternative dynamical systems-based approach in which neural computations are modeled as the time evolution of molecular concentrations. The analog nature of our framework naturally aligns with chemical kinetics-based computation, leading to more compact circuits. We present the advantages of our framework through three key demonstrations. First, we assemble an end-to-end supervised learning pipeline using only two sequential phases, the minimum required number for supervised learning. Then, we show (through appropriate simplifications) that both linear and nonlinear modeling circuits can be implemented solely using unimolecular and bimolecular reactions, avoiding the complexities of higher-order chemistries. Finally, we demonstrate that first-order gradient approximations can be natively incorporated into the framework, enabling nonlinear models to scale linearly rather than combinatorially with input dimensionality. All the circuit constructions are validated through training and inference simulations across various regression and classification tasks. Our work presents a viable pathway toward embedding learning behaviors in synthetic biochemical systems.

化学计算神经网络动态系统生物电路

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