arXiv:2508.02276cs.LGcs.AI2025-08被引 22

用多智能体自动设计虚拟细胞模型,突破人工建模局限

CellForge: Agentic Design of Virtual Cell Models

  • 多智能体协作推理,自动生成适配单细胞数据的神经网络架构
  • 在6个数据集上表现媲美主流模型,催生轨迹感知编码器等新组件
  • 适合计算生物学、AI制药研究者,推动自动化方法创新

虚拟细胞建模旨在预测细胞对多种扰动的响应,但受限于生物复杂性、多模态数据异质性及跨学科知识门槛。我们提出CellForge,一种多智能体框架,能自主设计并合成针对特定单细胞数据集与扰动任务的神经网络架构。输入原始多组学数据和任务描述后,专用智能体通过协同推理发现候选架构,并生成可执行代码。核心贡献在于证明多智能体协作机制(而非人工设计或单一大模型提示)可自动生成高质量、可运行的计算方法。该方法超越传统超参数调优,使轨迹感知编码器、扰动扩散模块等全新组件从智能体协商中涌现。我们在涵盖基因敲除、药物处理和细胞因子刺激的六个数据集(scRNA-seq、scATAC-seq、CITE-seq)上评估,结果表明CellForge生成模型性能媲美已有基准,同时揭示系统性架构创新模式。该工作彰显多智能体框架的科学价值:专业化智能体协作实现了人类或单智能体无法达成的方法论创新与可执行方案,标志着计算生物学向自主科学方法开发的范式转变。代码已开源:https://github.com/gersteinlab/CellForge。

原文摘要 · Abstract (English)

Virtual cell modeling aims to predict cellular responses to diverse perturbations but faces challenges from biological complexity, multimodal data heterogeneity, and the need for interdisciplinary expertise. We introduce CellForge, a multi-agent framework that autonomously designs and synthesizes neural network architectures tailored to specific single-cell datasets and perturbation tasks. Given raw multi-omics data and task descriptions, CellForge discovers candidate architectures through collaborative reasoning among specialized agents, then generates executable implementations. Our core contribution is the framework itself: showing that multi-agent collaboration mechanisms - rather than manual human design or single-LLM prompting - can autonomously produce executable, high-quality computational methods. This approach goes beyond conventional hyperparameter tuning by enabling entirely new architectural components such as trajectory-aware encoders and perturbation diffusion modules to emerge from agentic deliberation. We evaluate CellForge on six datasets spanning gene knockouts, drug treatments, and cytokine stimulations across multiple modalities (scRNA-seq, scATAC-seq, CITE-seq). The results demonstrate that the models generated by CellForge are highly competitive with established baselines, while revealing systematic patterns of architectural innovation. CellForge highlights the scientific value of multi-agent frameworks: collaboration among specialized agents enables genuine methodological innovation and executable solutions that single agents or human experts cannot achieve. This represents a paradigm shift toward autonomous scientific method development in computational biology. Code is available at https://github.com/gersteinlab/CellForge.

虚拟细胞多智能体自动化建模单细胞

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