Particle Guidance: non-I.I.D. Diverse Sampling with Diffusion Models

Gabriele Corso, Yilun Xu, Valentin De Bortoli, Regina Barzilay, Tommi Jaakkola

Keywords: diffusion models, score-based models, diversity, guidance, conformer generation, image generation

TL;DR: Enforcing diversity with non-IID sampling of diffusion models via guidance from a joint-particle time-evolving potential

Abstract: In light of the widespread success of generative models, a significant amount of research has gone into speeding up their sampling time. However, generative models are often sampled multiple times to obtain a diverse set incurring in a cost that is orthogonal to sampling time. We tackle the question of how to improve diversity and sample efficiency by moving beyond the common assumption of independent samples. For this we propose particle guidance, an extension of diffusion-based generative sampling where a joint-particle time-evolving potential enforces diversity. We analyze theoretically the joint distribution that particle guidance generates, its implications on the choice of potential, and the connections with methods in other disciplines. Empirically, we test the framework both in the setting of conditional image generation, where we are able to increase diversity without affecting quality, and molecular conformer generation, where we reduce the state-of-the-art median error by 13% on average.

Submission Number: 18