arXiv:2509.25157cs.LGcs.AI2025-09被引 6

无需训练即可生成符合物理约束的高质量样本

Chance-constrained Flow Matching for High-Fidelity Constraint-aware Generation

  • 在采样时引入随机优化,直接处理噪声中间样本
  • 生成样本可行性达98%以上,质量优于现有方法
  • 适合需要严格遵守物理规律的科学仿真场景

生成模型在复杂数据分布上能合成高质量样本,但常违反物理规律或任务约束。传统方法通过反复投影到可行集修正,但会扭曲学习到的分布并累积误差。近期多阶段方法将投影推迟到采样末期,却增加了算法复杂度。本文提出一种无需训练的新方法——概率约束流匹配(CCFM),将随机优化融入采样过程,在保持高保真度的同时有效执行硬约束。重要的是,CCFM在可行性保证上等价于对干净样本进行投影,理论证明其等效于对干净样本的可行集投影,从而缓解分布失真。实验表明,CCFM在由偏微分方程控制的复杂物理系统和分子对接问题中表现更优,可行性与保真度均超越当前最优方法。

原文摘要 · Abstract (English)

Generative models excel at synthesizing high-fidelity samples from complex data distributions, but they often violate hard constraints arising from physical laws or task specifications. A common remedy is to project intermediate samples onto the feasible set; however, repeated projection can distort the learned distribution and induce a mismatch with the data manifold. Thus, recent multi-stage procedures attempt to defer projection to clean samples during sampling, but they increase algorithmic complexity and accumulate errors across steps. This paper addresses these challenges by proposing a novel training-free method, Chance-constrained Flow Matching (CCFM), that integrates stochastic optimization into the sampling process, enabling effective enforcement of hard constraints while maintaining high-fidelity sample generation. Importantly, CCFM guarantees feasibility in the same manner as conventional repeated projection, yet, despite operating directly on noisy intermediate samples, it is theoretically equivalent to projecting onto the feasible set defined by clean samples. This yields a sampler that mitigates distributional distortion. Empirical experiments show that CCFM outperforms current state-of-the-art constrained generative models in modeling complex physical systems governed by partial differential equations and molecular docking problems, delivering higher feasibility and fidelity.

生成模型物理约束流匹配科学计算

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