arXiv:2506.22565stat.MLcs.LG2025-06NeurIPS被引 16

提出新型扩散采样方法,无需估计目标样本即可高效生成分布。

Adjoint Schrödinger Bridge Sampler

  • 基于薛定谔桥理论,用伴随匹配实现可扩展的采样目标。
  • 在经典能量函数和分子分布上均达到高精度采样效果。
  • 突破原有方法限制,适用于任意源分布,适合分子生成等任务。

学习从玻尔兹曼分布中采样的计算方法近年来发展迅速,但因目标分布仅以未归一化的能量函数形式给出,现有基于扩散的方法常需重要性加权估计或复杂学习过程,导致计算开销大、难以扩展。本文提出伴随薛定谔桥采样器(ASBS),一种新的扩散采样方法,采用简单且可扩展的匹配目标,训练时不需估计目标样本。ASBS基于薛定谔桥数学模型,通过最优运动学传输提升采样效率。通过随机最优控制理论的新视角,我们证明了基于薛定谔桥的扩散采样器可通过伴随匹配实现大规模学习,并收敛至全局解。值得注意的是,ASBS将近期的伴随采样方法(Havens et al., 2025)推广至任意源分布,放宽了限制设计空间的“无记忆”条件。大量实验表明,ASBS在经典能量函数、近似构象生成及分子玻尔兹曼分布采样中均表现优异。代码已公开于 https://github.com/facebookresearch/adjoint_samplers。

原文摘要 · Abstract (English)

Computational methods for learning to sample from the Boltzmann distribution -- where the target distribution is known only up to an unnormalized energy function -- have advanced significantly recently. Due to the lack of explicit target samples, however, prior diffusion-based methods, known as diffusion samplers, often require importance-weighted estimation or complicated learning processes. Both trade off scalability with extensive evaluations of the energy and model, thereby limiting their practical usage. In this work, we propose Adjoint Schrödinger Bridge Sampler (ASBS), a new diffusion sampler that employs simple and scalable matching-based objectives yet without the need to estimate target samples during training. ASBS is grounded on a mathematical model -- the Schrödinger Bridge -- which enhances sampling efficiency via kinetic-optimal transportation. Through a new lens of stochastic optimal control theory, we demonstrate how SB-based diffusion samplers can be learned at scale via Adjoint Matching and prove convergence to the global solution. Notably, ASBS generalizes the recent Adjoint Sampling (Havens et al., 2025) to arbitrary source distributions by relaxing the so-called memoryless condition that largely restricts the design space. Through extensive experiments, we demonstrate the effectiveness of ASBS on sampling from classical energy functions, amortized conformer generation, and molecular Boltzmann distributions. Code available at https://github.com/facebookresearch/adjoint_samplers

扩散模型采样算法分子生成优化控制

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