We propose a novel sequential Monte Carlo (SMC) method for sampling from unnormalized target distributions based on a reverse denoising diffusion process. While recent diffusion-based samplers simulate the reverse diffusion using approximate score functions, they can suffer from accumulating errors due to time discretization and imperfect score estimation. In this work, we introduce a principled SMC framework that formalizes diffusion-based samplers as proposals while systematically correcting for their biases. The core idea is to construct informative intermediate target distributions that progressively steer the sampling trajectory toward the final target distribution. Although ideal intermediate targets are intractable, we develop \emph{exact approximations} using quantities from the score estimation-based proposal, without requiring additional model training or inference overhead. The resulting sampler, termed \textit{\ourmethodfull}, enables consistent sampling and unbiased estimation of the target's normalization constant under mild conditions. We demonstrate the effectiveness of our method on a range of synthetic targets and real-world Bayesian inference problems.

In this paper, we approach the problem of uncertainty quantification in deep learning through a predictive framework, which captures uncertainty in model parameters by specifying our assumptions about the predictive distribution of unseen future data. Under this view, we show that deep ensembling (Lakshminarayanan et al., 2017) is a fundamentally mis-specified model class, since it assumes that future data are supported on existing observations only—a situation rarely encountered in practice. To address this limitation, we propose MixupMP, a method that constructs a more realistic predictive distribution using popular data augmentation techniques. MixupMP operates as a drop-in replacement for deep ensembles, where each ensemble member is trained on a random simulation from this predictive distribution. Grounded in the recently-proposed framework of Martingale posteriors (Fong et al., 2023), MixupMP returns samples from an implicitly defined Bayesian posterior. Our empirical analysis showcases that MixupMP achieves superior predictive per- formance and uncertainty quantification on various image classification datasets, when compared with existing Bayesian and non-Bayesian approaches.

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/twisted_diffusion_sampler

Variational approximations to Gaussian processes (GPs) typically use a small set of inducing points to form a low-rank approximation to the covariance matrix. In this work, we instead exploit a sparse approximation of the precision matrix. We propose variational nearest neighbor Gaussian process (VNNGP), which introduces a prior that only retains correlations within $K$ nearest-neighboring observations, thereby inducing sparse precision structure. Using the variational framework, VNNGP’s objective can be factorized over both observations and inducing points, enabling stochastic optimization with a time complexity of $O(K^3)$. Hence, we can arbitrarily scale the inducing point size, even to the point of putting inducing points at every observed location. We compare VNNGP to other scalable GPs through various experiments, and demonstrate that VNNGP (1) can dramatically outperform low-rank methods, and (2) is less prone to overfitting than other nearest neighbor methods.

We examine the general problem of inter-domain Gaussian Processes (GPs): problems where the GP realization and the noisy observations of that realization lie on different domains. When the mapping between those domains is linear, such as integration or differentiation, inference is still closed form. However, many of the scaling and approximation techniques that our community has developed do not apply to this setting. In this work, we introduce the hierarchical inducing point GP (HIP-GP), a scalable inter-domain GP inference method that enables us to improve the approximation accuracy by increasing the number of inducing points to the millions. HIP-GP, which relies on inducing points with grid structure and a stationary kernel assumption, is suitable for low-dimensional problems. In developing HIP-GP, we introduce (1) a fast whitening strategy, and (2) a novel preconditioner for conjugate gradients which can be helpful in general GP settings.

Scalable Gaussian Process methods are computationally attractive, yet introduce modeling biases that require rigorous study. This paper analyzes two common techniques: early truncated conjugate gradients (CG) and random Fourier features (RFF). We find that both methods introduce a systematic bias on the learned hyperparameters: CG tends to underfit while RFF tends to overfit. We address these issues using randomized truncation estimators that eliminate bias in exchange for increased variance. In the case of RFF, we show that the bias-to-variance conversion is indeed a trade-off: the additional variance proves detrimental to optimization. However, in the case of CG, our unbiased learning procedure meaningfully outperforms its biased counterpart with minimal additional computation. Our code is available at https://github.com/ cunningham-lab/RTGPS.