arXiv:2602.15984cs.LG2026-02被引 6

用验证器引导流模型拓展生成范围,发现数据之外的有效设计。

Verifier-Constrained Flow Expansion for Discovery Beyond the Data

  • 通过验证器约束熵最大化,实现概率空间优化扩张
  • 在分子设计任务中提升构象多样性,同时保证结构有效性
  • 适合需要突破数据分布限制的科学发现场景

流模型和扩散模型通常仅在有限可用数据(如分子样本)上预训练,仅覆盖有效设计空间的一小部分。因此,它们倾向于生成集中在高数据密度区域的样本,这限制了科学发现中探索数据外有效设计的能力。为此,本文提出利用验证器(如原子键检查器)来调整预训练流模型,使其生成密度扩展至高数据密度区域之外,同时保持样本有效性。我们引入强验证器与弱验证器的形式化定义,并提出基于概率空间优化的全局与局部流扩展算法框架。进一步提出流扩展器(Flow Expander, FE),一种可扩展的镜像下降方案,通过在流过程噪声状态空间上进行验证器约束的熵最大化,统一解决两类问题。我们提供了严格的理论分析,在理想与一般假设下均给出收敛性保证。最终,在可视觉解释的示例任务及分子设计任务上进行实证评估,结果表明FE能有效扩展预训练流模型,显著增加构象多样性并保持有效性。

原文摘要 · Abstract (English)

Flow and diffusion models are typically pre-trained on limited available data (e.g., molecular samples), covering only a fraction of the valid design space (e.g., the full molecular space). As a consequence, they tend to generate samples from only a narrow portion of the feasible domain. This is a fundamental limitation for scientific discovery applications, where one typically aims to sample valid designs beyond the available data distribution. To this end, we address the challenge of leveraging access to a verifier (e.g., an atomic bonds checker), to adapt a pre-trained flow model so that its induced density expands beyond regions of high data availability, while preserving samples validity. We introduce formal notions of strong and weak verifiers and propose algorithmic frameworks for global and local flow expansion via probability-space optimization. Then, we present Flow Expander (FE), a scalable mirror descent scheme that provably tackles both problems by verifier-constrained entropy maximization over the flow process noised state space. Next, we provide a thorough theoretical analysis of the proposed method, and state convergence guarantees under both idealized and general assumptions. Ultimately, we empirically evaluate our method on both illustrative, yet visually interpretable settings, and on a molecular design task showcasing the ability of FE to expand a pre-trained flow model increasing conformer diversity while preserving validity.

流模型分子生成验证器约束科学发现

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