Kusha Sareen

Vineet Jain, Kusha Sareen, Mohammad Pedramfar et al.

Adapting a pretrained diffusion model to new objectives at inference time remains an open problem in generative modeling. Existing steering methods suffer from inaccurate value estimation, especially at high noise levels, which biases guidance. Moreover, information from past runs is not reused to improve sample quality, resulting in inefficient use of compute. Inspired by the success of Monte Carlo Tree Search, we address these limitations by casting inference-time alignment as a search problem that reuses past computations. We introduce a tree-based approach that samples from the reward-aligned target density by propagating terminal rewards back through the diffusion chain and iteratively refining value estimates with each additional generation. Our proposed method, Diffusion Tree Sampling (DTS), produces asymptotically exact samples from the target distribution in the limit of infinite rollouts, and its greedy variant, Diffusion Tree Search (DTS$^\star$), performs a global search for high reward samples. On MNIST and CIFAR-10 class-conditional generation, DTS matches the FID of the best-performing baseline with up to $10\times$ less compute. In text-to-image generation and language completion tasks, DTS$^\star$ effectively searches for high reward samples that match best-of-N with up to $5\times$ less compute. By reusing information from previous generations, we get an anytime algorithm that turns additional compute into steadily better samples, providing a scalable approach for inference-time alignment of diffusion models.

Kusha Sareen, Daniel Levy, Arnab Kumar Mondal et al.

Generative modeling of symmetric densities has a range of applications in AI for science, from drug discovery to physics simulations. The existing generative modeling paradigm for invariant densities combines an invariant prior with an equivariant generative process. However, we observe that this technique is not necessary and has several drawbacks resulting from the limitations of equivariant networks. Instead, we propose to model a learned slice of the density so that only one representative element per orbit is learned. To accomplish this, we learn a group-equivariant canonicalization network that maps training samples to a canonical pose and train a non-equivariant generative model over these canonicalized samples. We implement this idea in the context of diffusion models. Our preliminary experimental results on molecular modeling are promising, demonstrating improved sample quality and faster inference time.