用去噪过程构建采样器,高效生成无归一化密度数据
Flow Sampling: Learning to Sample from Unnormalized Densities via Denoising Conditional Processes

- 基于去噪条件过程设计新型采样框架,无需真实数据
- 仅需少量能量函数评估即可训练,支持高维与球面分布采样
- 适用于分子构象生成等复杂几何场景,性能优于传统方法
从无归一化密度中采样类似于生成建模问题,但目标分布由已知的能量函数定义而非数据样本。由于能量函数评估成本高,主要挑战在于学习高效采样器。我们提出Flow Sampling框架,基于扩散模型与流匹配,适用于无数据场景。其训练目标以噪声样本为条件,回归由能量函数构造的去噪扩散漂移;而传统扩散模型以数据样本为条件,回归加噪漂移。我们利用插值过程减少训练中能量函数评估次数,实现高效可扩展的无归一化密度采样。此外,该框架自然拓展至黎曼流形,支持欧氏空间以外的几何采样。我们在常曲率流形(如超球面、双曲空间)上推导出条件漂移的闭式公式。在合成能量基准、小肽、大规模分子构象生成及球面分布任务上均展现优异性能。
原文摘要 · Abstract (English)
Sampling from unnormalized densities is analogous to the generative modeling problem, but the target distribution is defined by a known energy function instead of data samples. Because evaluating the energy function is often costly, a primary challenge is to learn an efficient sampler. We introduce Flow Sampling, a framework built on diffusion models and flow matching for the data-free setting. Our training objective is conditioned on a noise sample and regresses onto a denoising diffusion drift constructed from the energy function. In contrast, diffusion models' objective is conditioned on a data sample and regresses onto a noising diffusion drift. We utilize the interpolant process to minimize the number of energy function evaluations during training, resulting in an efficient and scalable method for sampling unnormalized densities. Furthermore, our formulation naturally extends to Riemannian manifolds, enabling diffusion-based sampling in geometries beyond Euclidean space. We derive a closed-form formula for the conditional drift on constant curvature manifolds, including hyperspheres and hyperbolic spaces. We evaluate Flow Sampling on synthetic energy benchmarks, small peptides, large-scale amortized molecular conformer generation, and distributions supported on the sphere, demonstrating strong empirical performance.
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