Test-Time Alignment of Discrete Diffusion Models with Sequential Monte Carlo

Discrete diffusion models have become highly effective across various domains. However, real-world applications often require the generative process to adhere to certain constraints but without task-specific fine-tuning. To this end, we propose a training-free method based on Sequential Monte Carlo (SMC) to sample from the reward-aligned target distribution at the test time. Our approach leverages twisted SMC with an approximate locally optimal proposal, obtained via a first-order Taylor expansion of the reward function. To address the challenge of ill-defined gradients in discrete spaces, we incorporate a Gumbel-Softmax relaxation, enabling efficient gradient-based approximation within the discrete generative framework. Empirical results on both synthetic datasets and image modelling validate the effectiveness of our approach.

Discrete Neural Flow Samplers with Locally Equivariant Transformer

Sampling from unnormalised discrete distributions is a fundamental problem across various domains. While Markov chain Monte Carlo offers a principled approach, it often suffers from slow mixing and poor convergence. In this paper, we propose Discrete Neural Flow Samplers (DNFS), a trainable and efficient framework for discrete sampling. DNFS learns the rate matrix of a continuous-time Markov chain such that the resulting dynamics satisfy the Kolmogorov equation. As this objective involves the intractable partition function, we then employ control variates to reduce the variance of its Monte Carlo estimation, leading to a coordinate descent learning algorithm. To further facilitate computational efficiency, we propose locally equivaraint Transformer, a novel parameterisation of the rate matrix that significantly improves training efficiency while preserving powerful network expressiveness. Empirically, we demonstrate the efficacy of DNFS in a wide range of applications, including sampling from unnormalised distributions, training discrete energy-based models, and solving combinatorial optimisation problems.

TabRep: a Simple and Effective Continuous Representation for Training Tabular Diffusion Models

Diffusion models have been the predominant generative model for tabular data generation. However, they face the conundrum of modeling under a separate versus a unified data representation. The former encounters the challenge of jointly modeling all multi-modal distributions of tabular data in one model. While the latter alleviates this by learning a single representation for all features, it currently leverages sparse suboptimal encoding heuristics and necessitates additional computation costs. In this work, we address the latter by presenting TabRep, a tabular diffusion architecture trained with a unified continuous representation. To motivate the design of our representation, we provide geometric insights into how the data manifold affects diffusion models. The key attributes of our representation are composed of its density, flexibility to provide ample separability for nominal features, and ability to preserve intrinsic relationships. Ultimately, TabRep provides a simple yet effective approach for training tabular diffusion models under a continuous data manifold. Our results showcase that TabRep achieves superior performance across a broad suite of evaluations. It is the first to synthesize tabular data that exceeds the downstream quality of the original datasets while preserving privacy and remaining computationally efficient.

Bayesian Computation in Deep Learning

This review paper is intended for the 2nd edition of the Handbook of Markov chain Monte Carlo. We provide an introduction to approximate inference techniques as Bayesian computation methods applied to deep learning models. We organize the chapter by presenting popular computational methods for Bayesian neural networks and deep generative models, explaining their unique challenges in posterior inference as well as the solutions.

Unsupervised Accelerated MRI Reconstruction via Ground-Truth-Free Flow Matching

Accelerated magnetic resonance imaging involves reconstructing fully sampled images from undersampled k-space measurements. Current state-of-the-art approaches have mainly focused on either end-to-end supervised training inspired by compressed sensing formulations, or posterior sampling methods built on modern generative models. However, their efficacy heavily relies on large datasets of fully sampled images, which may not always be available in practice. To address this issue, we propose an unsupervised MRI reconstruction method based on ground-truth-free flow matching (GTF$^2$M). Particularly, the GTF$^2$M learns a prior denoising process of fully sampled ground-truth images using only undersampled data. Based on that, an efficient cyclic reconstruction algorithm is further proposed to perform forward and backward integration in the dual space of image-space signal and k-space measurement. We compared our method with state-of-the-art learning-based baselines on the fastMRI database of both single-coil knee and multi-coil brain MRIs. The results show that our proposed unsupervised method can significantly outperform existing unsupervised approaches, and achieve performance comparable to most supervised end-to-end and prior learning baselines trained on fully sampled MRI, while offering greater efficiency than the compared generative model-based approaches.

Recurrent Memory for Online Interdomain Gaussian Processes

We propose a novel online Gaussian process (GP) model that is capable of capturing long-term memory in sequential data in an online regression setting. Our model, Online HiPPO Sparse Variational Gaussian Process Regression (OHSGPR), leverages the HiPPO (High-order Polynomial Projection Operators) framework, which is popularized in the RNN domain due to its long-range memory modeling capabilities. We interpret the HiPPO time-varying orthogonal projections as inducing variables with time-dependent orthogonal polynomial basis functions, which allows the SGPR inducing points to memorize the process history. We show that the HiPPO framework fits naturally into the interdomain GP framework and demonstrate that the kernel matrices can also be updated online in a recurrence form based on the ODE evolution of HiPPO. We evaluate our method on time series regression tasks, showing that it outperforms the existing online GP method in terms of predictive performance and computational efficiency

Neural Flow Samplers with Shortcut Models

Sampling from unnormalized densities is a fundamental task across various domains. Flow-based samplers generate samples by learning a velocity field that satisfies the continuity equation, but this requires estimating the intractable time derivative of the partition function. While importance sampling provides an approximation, it suffers from high variance. To mitigate this, we introduce a velocity-driven Sequential Monte Carlo method combined with control variates to reduce variance. Additionally, we incorporate a shortcut model to improve efficiency by minimizing the number of sampling steps. Empirical results on both synthetic datasets and $n$-body system targets validate the effectiveness of our approach.

Energy-Based Modelling for Discrete and Mixed Data via Heat Equations on Structured Spaces

Energy-based models (EBMs) offer a flexible framework for probabilistic modelling across various data domains. However, training EBMs on data in discrete or mixed state spaces poses significant challenges due to the lack of robust and fast sampling methods. In this work, we propose to train discrete EBMs with Energy Discrepancy, a loss function which only requires the evaluation of the energy function at data points and their perturbed counterparts, thus eliminating the need for Markov chain Monte Carlo. We introduce perturbations of the data distribution by simulating a diffusion process on the discrete state space endowed with a graph structure. This allows us to inform the choice of perturbation from the structure of the modelled discrete variable, while the continuous time parameter enables fine-grained control of the perturbation. Empirically, we demonstrate the efficacy of the proposed approaches in a wide range of applications, including the estimation of discrete densities with non-binary vocabulary and binary image modelling. Finally, we train EBMs on tabular data sets with applications in synthetic data generation and calibrated classification.

Your Image is Secretly the Last Frame of a Pseudo Video

Diffusion models, which can be viewed as a special case of hierarchical variational autoencoders (HVAEs), have shown profound success in generating photo-realistic images. In contrast, standard HVAEs often produce images of inferior quality compared to diffusion models. In this paper, we hypothesize that the success of diffusion models can be partly attributed to the additional self-supervision information for their intermediate latent states provided by corrupted images, which along with the original image form a pseudo video. Based on this hypothesis, we explore the possibility of improving other types of generative models with such pseudo videos. Specifically, we first extend a given image generative model to their video generative model counterpart, and then train the video generative model on pseudo videos constructed by applying data augmentation to the original images. Furthermore, we analyze the potential issues of first-order Markov data augmentation methods, which are typically used in diffusion models, and propose to use more expressive data augmentation to construct more useful information in pseudo videos. Our empirical results on the CIFAR10 and CelebA datasets demonstrate that improved image generation quality can be achieved with additional self-supervised information from pseudo videos.

Mutual Information Multinomial Estimation

Estimating mutual information (MI) is a fundamental yet challenging task in data science and machine learning. This work proposes a new estimator for mutual information. Our main discovery is that a preliminary estimate of the data distribution can dramatically help estimate. This preliminary estimate serves as a bridge between the joint and the marginal distribution, and by comparing with this bridge distribution we can easily obtain the true difference between the joint distributions and the marginal distributions. Experiments on diverse tasks including non-Gaussian synthetic problems with known ground-truth and real-world applications demonstrate the advantages of our method.