Part of Advances in Neural Information Processing Systems 36 (NeurIPS 2023) Main Conference Track
Luhuan Wu, Brian Trippe, Christian Naesseth, David Blei, John P. Cunningham
Diffusion models have been successful on a range of conditional generation tasks including molecular design and text-to-image generation. However, these achievements have primarily depended on task-specific conditional training or error-prone heuristic approximations. Ideally, a conditional generation method should provide exact samples for a broad range of conditional distributions without requiring task-specific training. To this end, we introduce the Twisted Diffusion Sampler, or TDS. TDS is a sequential Monte Carlo (SMC) algorithm that targets the conditional distributions of diffusion models through simulating a set of weighted particles. The main idea is to use twisting, an SMC technique that enjoys good computational efficiency, to incorporate heuristic approximations without compromising asymptotic exactness. We first find in simulation and in conditional image generation tasks that TDS provides a computational statistical trade-off, yielding more accurate approximations with many particles but with empirical improvements over heuristics with as few as two particles. We then turn to motif-scaffolding, a core task in protein design, using a TDS extension to Riemannian diffusion models; on benchmark tasks, TDS allows flexible conditioning criteria and often outperforms the state-of-the-art, conditionally trained model. Code can be found in https://github.com/blt2114/twisteddiffusionsampler