Flow Sampling : Learning to Sample from Unnormalized Densities via Denoising Conditional Processes

摘要

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. Evaluating the energy function is often costly, and thus 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 the 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, large-scale amortized molecular conformer generation, and distributions supported on the sphere, demonstrating strong empirical performance.