arXiv subjects

Zijing Ou

Publications and source records attributed to Zijing Ou.

At least 19 recordsLinked to original sources

arXiv2026

Advancing Optimal Subset Oracle via Learning Relaxation of Neural Set Functions

Learning neural set functions is pivotal to a wide range of important applications, including compound selection in AI-driven drug discovery and product recommendation. Recent work has introduced optimal subset oracles to implicitly learn set functions under practical weakly supervised settings, where model parameters are optimized through mean-field variational inference. However, these frameworks rely on Monte Carlo sampling to estimate gradients of the evidence lower bound when updating the variational distribution. Repeated sampling across iterations incurs substantial computational overhead, while the resulting stochasticity can destabilize the optimization trajectory. In this work, we reinterpret the evidence lower bound as a continuous relaxation of the set function and learn a surrogate objective that replaces sampling-based ELBO gradient estimation during variational optimization. The learned surrogate provides stable and efficient gradients throughout the continuous domain, thereby reducing computational overhead and accelerating inference. Furthermore, we establish an approximation guarantee for the proposed framework under submodular maximization and characterize its connection to variational free energy. Experiments on a variety of real-world tasks demonstrate consistent improvements over existing baselines.

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arXiv2026

Free energy Estimation on Any State Space

Free energy estimation is a fundamental yet challenging problem, from physics to statistics. Classical approaches rely on thermodynamic transformations, ranging from direct estimation, quasistatic integration, to finite-time averaging. Recent work [He and Du et al., 2025] learns neural transports to significantly accelerate the efficiency in the finite-time regime. In this paper, we generalize this framework to arbitrary state spaces. Building on this view, we develop a generalized neural transport learning approach for efficient estimation. Experiments validate the effectiveness and efficiency of the proposed method beyond continuous settings, extending to discrete and multimodal spaces as well as autoregressive settings. Beyond free energy estimation, we establish algebraic identities and reveal a group-theoretic structure linking infinitesimal time reversal and generalized Doob's $h$-transforms, showing that their compositions form a generalized dihedral group.

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arXiv2026

Diffusion Alignment Beyond KL: Variance Minimisation as Effective Policy Optimiser

Diffusion alignment adapts pretrained diffusion models to sample from reward-tilted distributions along the denoising trajectory. This process naturally admits a Sequential Monte Carlo (SMC) interpretation, where the denoising model acts as a proposal and reward guidance induces importance weights. Motivated by this view, we introduce Variance Minimisation Policy Optimisation (VMPO), which formulates diffusion alignment as minimising the variance of log importance weights rather than directly optimising a Kullback-Leibler (KL) based objective. We prove that the variance objective is minimised by the reward-tilted target distribution and that, under on-policy sampling, its gradient coincides with that of standard KL-based alignment. This perspective offers a common lens for understanding diffusion alignment. Under different choices of potential functions and variance minimisation strategies, VMPO recovers various existing methods, while also suggesting new design directions beyond KL.

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arXiv2025

Neural Mutual Information Estimation with Vector Copulas

Estimating mutual information (MI) is a fundamental task in data science and machine learning. Existing estimators mainly rely on either highly flexible models (e.g., neural networks), which require large amounts of data, or overly simplified models (e.g., Gaussian copula), which fail to capture complex distributions. Drawing upon recent vector copula theory, we propose a principled interpolation between these two extremes to achieve a better trade-off between complexity and capacity. Experiments on state-of-the-art synthetic benchmarks and real-world data with diverse modalities demonstrate the advantages of the proposed estimator.

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arXiv2025

Memory-Driven Self-Improvement for Decision Making with Large Language Models

Large language models (LLMs) have emerged as effective action policies for sequential decision-making (SDM) tasks due to their extensive prior knowledge. However, this broad yet general knowledge is often insufficient for specific decision-making tasks with limited task-related data, making it challenging to efficiently adapt LLMs to specific SDM tasks. To address this challenge, we propose a memory-driven self-improvement framework that combines LLM general prior knowledge with a compact memory of domain-specific experiences. Memory retains past interactions and associated Q-values, thereby capturing decision-relevant knowledge that facilitates accurate value estimation and informs the LLM prior refinement. The refined LLM prior, in turn, generates higher-reward trajectories that further enrich memory, forming a natural self-improvement framework where memory and LLM prior mutually reinforce each other. Experiments show that our memory-driven approach significantly outperforms both traditional RL and LLM-based baselines, e.g., improving performance by over 40\% on in-distribution tasks and over 75\% when generalized to unseen tasks in ALFWorld.

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arXiv2025

VarDiU: A Variational Diffusive Upper Bound for One-Step Diffusion Distillation

Recently, diffusion distillation methods have compressed thousand-step teacher diffusion models into one-step student generators while preserving sample quality. Most existing approaches train the student model using a diffusive divergence whose gradient is approximated via the student's score function, learned through denoising score matching (DSM). Since DSM training is imperfect, the resulting gradient estimate is inevitably biased, leading to sub-optimal performance. In this paper, we propose VarDiU (pronounced /va:rdju:/), a Variational Diffusive Upper Bound that admits an unbiased gradient estimator and can be directly applied to diffusion distillation. Using this objective, we compare our method with Diff-Instruct and demonstrate that it achieves higher generation quality and enables a more efficient and stable training procedure for one-step diffusion distillation.

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arXiv2025

Inference-Time Scaling of Discrete Diffusion Models via Importance Weighting and Optimal Proposal Design

Discrete diffusion models have become highly effective across various domains. However, real-world applications often require the generative process to adhere to certain constraints. To this end, we propose a Sequential Monte Carlo (SMC) framework that enables scalable inference-time control of discrete diffusion models through principled importance weighting and optimal proposal construction. Specifically, our approach derives tractable importance weights for a range of intermediate targets and characterises the optimal proposal, for which we develop two practical approximations: a first-order gradient-based approximation and an amortised proposal trained to minimise the log-variance of the importance weights. Empirical results across synthetic tasks, language modelling, biology design, and text-to-image generation demonstrate that our framework enhances controllability and sample quality, highlighting the effectiveness of SMC as a versatile recipe for scaling discrete diffusion models at inference time.

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arXiv2025

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.

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arXiv2025

Target Concrete Score Matching: A Holistic Framework for Discrete Diffusion

Discrete diffusion is a promising framework for modeling and generating discrete data. In this work, we present Target Concrete Score Matching (TCSM), a novel and versatile objective for training and fine-tuning discrete diffusion models. TCSM provides a general framework with broad applicability. It supports pre-training discrete diffusion models directly from data samples, and many existing discrete diffusion approaches naturally emerge as special cases of our more general TCSM framework. Furthermore, the same TCSM objective extends to post-training of discrete diffusion models, including fine-tuning using reward functions or preference data, and distillation of knowledge from pre-trained autoregressive models. These new capabilities stem from the core idea of TCSM, estimating the concrete score of the target distribution, which resides in the original (clean) data space. This allows seamless integration with reward functions and pre-trained models, which inherently only operate in the clean data space rather than the noisy intermediate spaces of diffusion processes. Our experiments on language modeling tasks demonstrate that TCSM matches or surpasses current methods. Additionally, TCSM is versatile, applicable to both pre-training and post-training scenarios, offering greater flexibility and sample efficiency.

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arXiv2025

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

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. Code is available at https://github.com/jacobyhsi/TabRep.

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arXiv2025

Neural Flow Samplers with Shortcut Models

Sampling from unnormalized densities presents a fundamental challenge with wide-ranging applications, from posterior inference to molecular dynamics simulations. Continuous flow-based neural samplers offer a promising approach, learning a velocity field that satisfies key principles of marginal density evolution (e.g., the continuity equation) to generate samples. However, this learning procedure requires accurate estimation of intractable terms linked to the computationally challenging partition function, for which existing estimators often suffer from high variance or low accuracy. To overcome this, we introduce an improved estimator for these challenging quantities, employing a velocity-driven Sequential Monte Carlo method enhanced with control variates. Furthermore, we introduce a shortcut consistency model to boost the runtime efficiency of the flow-based neural sampler by minimizing its required sampling steps. Our proposed Neural Flow Shortcut Sampler empirically outperforms existing flow-based neural samplers on both synthetic datasets and complex n-body system targets.

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arXiv2025

DiffRatio: Training One-Step Diffusion Models Without Teacher Supervision

Score-based distillation methods (e.g., variational score distillation) train one-step diffusion models by first pre-training a teacher score model and then distilling it into a one-step student model. However, the gradient estimator in the distillation stage usually suffers from two sources of bias: (1) biased teacher supervision due to score estimation error incurred during pre-training, and (2) the student model's score estimation error during distillation. These biases can degrade the quality of the resulting one-step diffusion model. To address this, we propose DiffRatio, a new framework for training one-step diffusion models: instead of estimating the teacher and student scores independently and then taking their difference, we directly estimate the score difference as the gradient of a learned log density ratio between the student and data distributions across diffusion time steps. This approach greatly simplifies the training pipeline, significantly reduces gradient estimation bias, and improves one-step generation quality. Additionally, it also reduces auxiliary network size by using a lightweight density-ratio network instead of two full score networks, which improves computational and memory efficiency. DiffRatio achieves competitive one-step generation results on CIFAR-10 and ImageNet (64x64 and 512x512), outperforming most teacher-supervised distillation methods. Moreover, the learned density ratio naturally serves as a verifier, enabling a principled inference-time parallel scaling scheme that further improves the generation quality without external rewards or additional sequential computation.

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arXiv2024

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.

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arXiv2024

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.

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arXiv2024

Entropy-Based Decoding for Retrieval-Augmented Large Language Models

Augmenting Large Language Models (LLMs) with retrieved external knowledge has proven effective for improving the factual accuracy of generated responses. Despite their success, retrieval-augmented LLMs still face the distractibility issue, where the generated responses are negatively influenced by noise from both external and internal knowledge sources. In this paper, we introduce a novel, training-free decoding method guided by entropy considerations to mitigate this issue. Our approach utilizes entropy-based document-parallel ensemble decoding to prioritize low-entropy distributions from retrieved documents, thereby enhancing the extraction of relevant information of context. Additionally, it incorporates a contrastive decoding mechanism that contrasts the obtained low-entropy ensemble distribution with the high-entropy distribution derived from the model's internal knowledge across layers, which ensures a greater emphasis on reliable external information. Extensive experiments on open-domain question answering datasets demonstrate the superiority of our method.

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arXiv2024

Improving Probabilistic Diffusion Models With Optimal Diagonal Covariance Matching

The probabilistic diffusion model has become highly effective across various domains. Typically, sampling from a diffusion model involves using a denoising distribution characterized by a Gaussian with a learned mean and either fixed or learned covariances. In this paper, we leverage the recently proposed covariance moment matching technique and introduce a novel method for learning the diagonal covariance. Unlike traditional data-driven diagonal covariance approximation approaches, our method involves directly regressing the optimal diagonal analytic covariance using a new, unbiased objective named Optimal Covariance Matching (OCM). This approach can significantly reduce the approximation error in covariance prediction. We demonstrate how our method can substantially enhance the sampling efficiency, recall rate and likelihood of commonly used diffusion models.

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arXiv2023

Energy Discrepancies: A Score-Independent Loss for Energy-Based Models

Energy-based models are a simple yet powerful class of probabilistic models, but their widespread adoption has been limited by the computational burden of training them. We propose a novel loss function called Energy Discrepancy (ED) which does not rely on the computation of scores or expensive Markov chain Monte Carlo. We show that ED approaches the explicit score matching and negative log-likelihood loss under different limits, effectively interpolating between both. Consequently, minimum ED estimation overcomes the problem of nearsightedness encountered in score-based estimation methods, while also enjoying theoretical guarantees. Through numerical experiments, we demonstrate that ED learns low-dimensional data distributions faster and more accurately than explicit score matching or contrastive divergence. For high-dimensional image data, we describe how the manifold hypothesis puts limitations on our approach and demonstrate the effectiveness of energy discrepancy by training the energy-based model as a prior of a variational decoder model.

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arXiv2023

Training Discrete Energy-Based Models with Energy Discrepancy

Training energy-based models (EBMs) on discrete spaces is challenging because sampling over such spaces can be difficult. We propose to train discrete EBMs with energy discrepancy (ED), a novel type of contrastive loss functional which only requires the evaluation of the energy function at data points and their perturbed counter parts, thus not relying on sampling strategies like Markov chain Monte Carlo (MCMC). Energy discrepancy offers theoretical guarantees for a broad class of perturbation processes of which we investigate three types: perturbations based on Bernoulli noise, based on deterministic transforms, and based on neighbourhood structures. We demonstrate their relative performance on lattice Ising models, binary synthetic data, and discrete image data sets.

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