Hongkai Zheng

Hongkai Zheng, Weili Nie, Arash Vahdat et al.

Diffusion models have found widespread adoption in various areas. However, their sampling process is slow because it requires hundreds to thousands of network evaluations to emulate a continuous process defined by differential equations. In this work, we use neural operators, an efficient method to solve the probability flow differential equations, to accelerate the sampling process of diffusion models. Compared to other fast sampling methods that have a sequential nature, we are the first to propose a parallel decoding method that generates images with only one model forward pass. We propose diffusion model sampling with neural operator (DSNO) that maps the initial condition, i.e., Gaussian distribution, to the continuous-time solution trajectory of the reverse diffusion process. To model the temporal correlations along the trajectory, we introduce temporal convolution layers that are parameterized in the Fourier space into the given diffusion model backbone. We show our method achieves state-of-the-art FID of 3.78 for CIFAR-10 and 7.83 for ImageNet-64 in the one-model-evaluation setting.

Hongkai Zheng, Weili Nie, Arash Vahdat et al.

We propose an efficient approach to train large diffusion models with masked transformers. While masked transformers have been extensively explored for representation learning, their application to generative learning is less explored in the vision domain. Our work is the first to exploit masked training to reduce the training cost of diffusion models significantly. Specifically, we randomly mask out a high proportion (e.g., 50%) of patches in diffused input images during training. For masked training, we introduce an asymmetric encoder-decoder architecture consisting of a transformer encoder that operates only on unmasked patches and a lightweight transformer decoder on full patches. To promote a long-range understanding of full patches, we add an auxiliary task of reconstructing masked patches to the denoising score matching objective that learns the score of unmasked patches. Experiments on ImageNet-256x256 and ImageNet-512x512 show that our approach achieves competitive and even better generative performance than the state-of-the-art Diffusion Transformer (DiT) model, using only around 30% of its original training time. Thus, our method shows a promising way of efficiently training large transformer-based diffusion models without sacrificing the generative performance.

Hongkai Zheng, Wenda Chu, Austin Wang et al.

When solving inverse problems, one increasingly popular approach is to use pre-trained diffusion models as plug-and-play priors. This framework can accommodate different forward models without re-training while preserving the generative capability of diffusion models. Despite their success in many imaging inverse problems, most existing methods rely on privileged information such as derivative, pseudo-inverse, or full knowledge about the forward model. This reliance poses a substantial limitation that restricts their use in a wide range of problems where such information is unavailable, such as in many scientific applications. We propose Ensemble Kalman Diffusion Guidance (EnKG), a derivative-free approach that can solve inverse problems by only accessing forward model evaluations and a pre-trained diffusion model prior. We study the empirical effectiveness of EnKG across various inverse problems, including scientific settings such as inferring fluid flows and astronomical objects, which are highly non-linear inverse problems that often only permit black-box access to the forward model. We open-source our code at https://github.com/devzhk/enkg-pytorch.

Pan Xu, Hongkai Zheng, Eric Mazumdar et al.

We study the efficiency of Thompson sampling for contextual bandits. Existing Thompson sampling-based algorithms need to construct a Laplace approximation (i.e., a Gaussian distribution) of the posterior distribution, which is inefficient to sample in high dimensional applications for general covariance matrices. Moreover, the Gaussian approximation may not be a good surrogate for the posterior distribution for general reward generating functions. We propose an efficient posterior sampling algorithm, viz., Langevin Monte Carlo Thompson Sampling (LMC-TS), that uses Markov Chain Monte Carlo (MCMC) methods to directly sample from the posterior distribution in contextual bandits. Our method is computationally efficient since it only needs to perform noisy gradient descent updates without constructing the Laplace approximation of the posterior distribution. We prove that the proposed algorithm achieves the same sublinear regret bound as the best Thompson sampling algorithms for a special case of contextual bandits, viz., linear contextual bandits. We conduct experiments on both synthetic data and real-world datasets on different contextual bandit models, which demonstrates that directly sampling from the posterior is both computationally efficient and competitive in performance.

Hongkai Zheng, Wenda Chu, Bingliang Zhang et al.

Plug-and-play diffusion priors (PnPDP) have emerged as a promising research direction for solving inverse problems. However, current studies primarily focus on natural image restoration, leaving the performance of these algorithms in scientific inverse problems largely unexplored. To address this gap, we introduce \textsc{InverseBench}, a framework that evaluates diffusion models across five distinct scientific inverse problems. These problems present unique structural challenges that differ from existing benchmarks, arising from critical scientific applications such as optical tomography, medical imaging, black hole imaging, seismology, and fluid dynamics. With \textsc{InverseBench}, we benchmark 14 inverse problem algorithms that use plug-and-play diffusion priors against strong, domain-specific baselines, offering valuable new insights into the strengths and weaknesses of existing algorithms. To facilitate further research and development, we open-source the codebase, along with datasets and pre-trained models, at https://devzhk.github.io/InverseBench/.

Jiachen Lei, Keli Liu, Julius Berner et al.

Pixel-space generative models are often more difficult to train and generally underperform compared to their latent-space counterparts, leaving a persistent performance and efficiency gap. In this paper, we introduce a novel two-stage training framework that closes this gap for pixel-space diffusion and consistency models. In the first stage, we pre-train encoders to capture meaningful semantics from clean images while aligning them with points along the same deterministic sampling trajectory, which evolves points from the prior to the data distribution. In the second stage, we integrate the encoder with a randomly initialized decoder and fine-tune the complete model end-to-end for both diffusion and consistency models. Our training framework demonstrates strong empirical performance on ImageNet dataset. Specifically, our diffusion model reaches an FID of 2.04 on ImageNet-256 and 2.35 on ImageNet-512 with 75 number of function evaluations (NFE), surpassing prior pixel-space methods by a large margin in both generation quality and efficiency while rivaling leading VAE-based models at comparable training cost. Furthermore, on ImageNet-256, our consistency model achieves an impressive FID of 8.82 in a single sampling step, significantly surpassing its latent-space counterpart. To the best of our knowledge, this marks the first successful training of a consistency model directly on high-resolution images without relying on pre-trained VAEs or diffusion models.

Hongkai Zheng, Austin Wang, Zihui Wu et al.

Derivative-free Bayesian inversion is an important task in many science and engineering applications, particularly when computing the forward model derivative is computationally and practically challenging. In this paper, we introduce Blade, which can produce accurate and well-calibrated posteriors for Bayesian inversion using an ensemble of interacting particles. Blade leverages powerful data-driven priors based on diffusion models, and can handle nonlinear forward models that permit only black-box access (i.e., derivative-free). Theoretically, we establish a non-asymptotic convergence analysis to characterize the effects of forward model and prior estimation errors. Empirically, Blade achieves superior performance compared to existing derivative-free Bayesian inversion methods on various inverse problems, including challenging highly nonlinear fluid dynamics.

Zongyi Li, Hongkai Zheng, Nikola Kovachki et al.

In this paper, we propose physics-informed neural operators (PINO) that combine training data and physics constraints to learn the solution operator of a given family of parametric Partial Differential Equations (PDE). PINO is the first hybrid approach incorporating data and PDE constraints at different resolutions to learn the operator. Specifically, in PINO, we combine coarse-resolution training data with PDE constraints imposed at a higher resolution. The resulting PINO model can accurately approximate the ground-truth solution operator for many popular PDE families and shows no degradation in accuracy even under zero-shot super-resolution, i.e., being able to predict beyond the resolution of training data. PINO uses the Fourier neural operator (FNO) framework that is guaranteed to be a universal approximator for any continuous operator and discretization-convergent in the limit of mesh refinement. By adding PDE constraints to FNO at a higher resolution, we obtain a high-fidelity reconstruction of the ground-truth operator. Moreover, PINO succeeds in settings where no training data is available and only PDE constraints are imposed, while previous approaches, such as the Physics-Informed Neural Network (PINN), fail due to optimization challenges, e.g., in multi-scale dynamic systems such as Kolmogorov flows.

Florian Schäfer, Hongkai Zheng, Anima Anandkumar

To improve the stability of GAN training we need to understand why they can produce realistic samples. Presently, this is attributed to properties of the divergence obtained under an optimal discriminator. This argument has a fundamental flaw: If we do not impose regularity of the discriminator, it can exploit visually imperceptible errors of the generator to always achieve the maximal generator loss. In practice, gradient penalties are used to regularize the discriminator. However, this needs a metric on the space of images that captures visual similarity. Such a metric is not known, which explains the limited success of gradient penalties in stabilizing GANs. We argue that the performance of GANs is instead due to the implicit competitive regularization (ICR) arising from the simultaneous optimization of generator and discriminator. ICR promotes solutions that look real to the discriminator and thus leverages its inductive biases to generate realistic images. We show that opponent-aware modelling of generator and discriminator, as present in competitive gradient descent (CGD), can significantly strengthen ICR and thus stabilize GAN training without explicit regularization. In our experiments, we use an existing implementation of WGAN-GP and show that by training it with CGD we can improve the inception score (IS) on CIFAR10 for a wide range of scenarios, without any hyperparameter tuning. The highest IS is obtained by combining CGD with the WGAN-loss, without any explicit regularization.