Sampling Methods

Task vectors capture how a model changes during fine-tuning by recording the difference between pre-trained and task-specific weights. The composition of task vectors, a key operator in task arithmetic, enables models to integrate knowledge from multiple tasks without incurring significant additional inference costs. In this paper, we propose variational task vector composition (VTVC), where composition coefficients are taken as latent variables and estimated in a Bayesian inference framework. Unlike previous methods that operate at the task level, our framework focuses on sample-specific composition. Motivated by the observation of structural redundancy in task vectors, we introduce a Spike-and-Slab prior that promotes sparsity and aims to preserve the most informative components. To further address the high variance and sampling inefficiency in sparse, high-dimensional spaces, we develop a gated sampling mechanism that constructs a controllable posterior by filtering the composition coefficients based on both uncertainty and importance. This yields a more stable and interpretable variational framework by deterministically selecting reliable task components, reducing sampling variance while improving transparency and generalization. Experimental results demonstrate that our method achieves state-of-the-art average performance across a diverse range of benchmarks, including image classification and natural language understanding. These findings highlight the practical value of our approach, offering a new, efficient, and effective framework for task vector composition.

The substantial memory demands of pre-training and fine-tuning large language models (LLMs) require memory-efficient optimization algorithms. One promising approach is layer-wise optimization, which treats each transformer block as a single layer and optimizes it sequentially, while freezing the other layers to save optimizer states and activations. Although effective, these methods ignore the varying importance of the modules within each layer, leading to suboptimal performance. Moreover, layer-wise sampling provides only limited memory savings, as at least one full layer must remain active during optimization. To overcome these limitations, we propose **M**odule-wise **I**mportance **SA**mpling (**MISA**), a novel method that divides each layer into smaller modules and assigns importance scores to each module. MISA uses a weighted random sampling mechanism to activate modules, provably reducing gradient variance compared to layer-wise sampling. Additionally, we establish an $\mathcal{O}(1/\sqrt{K})$ convergence rate under non-convex and stochastic conditions, where $K$ is the total number of training steps, and provide a detailed memory analysis showcasing MISA's superiority over existing baseline methods. Experiments on diverse learning tasks validate the effectiveness of MISA.

Langevin dynamics sampling suffers from extremely low generation speed, fundamentally limited by numerous fine-grained iterations to converge to the target distribution. We introduce PID-controlled Langevin Dynamics (PIDLD), a novel sampling acceleration algorithm that reinterprets the sampling process using control-theoretic principles. By treating energy gradients as feedback signals, PIDLD combines historical gradients (the integral term) and gradient trends (the derivative term) to efficiently traverse energy landscapes and adaptively stabilize, thereby significantly reducing the number of iterations required to produce high-quality samples. Our approach requires no additional training, datasets, or prior information, making it immediately integrable with any Langevin-based method. Extensive experiments across image generation and reasoning tasks demonstrate that PIDLD achieves higher quality with fewer steps, making Langevin-based generative models more practical for efficiency-critical applications. The implementation can be found at \href{https://github.com/tsinghua-fib-lab/PIDLD}{https://github.com/tsinghua-fib-lab/PIDLD}.

Models requiring probabilistic outputs are ubiquitous and used in fields such as natural language processing, contrastive learning, and recommendation systems. The standard method of designing such a model is to output unconstrained logits, which are normalized into probabilities with the softmax function. The normalization involves computing a summation across all classes, which becomes prohibitively expensive for problems with a large number of classes. An important strategy to reduce the cost is to sum over a sampled subset of classes in the softmax function, known as the sampled softmax. It was known that the sampled softmax is biased; the expectation taken over the sampled classes is not equal to the softmax function. Many works focused on reducing the bias by using a better way of sampling the subset. However, while sampled softmax is biased, it is unclear whether an unbiased function different from sampled softmax exists. In this paper, we show that all functions that only access a sampled subset of classes must be biased. With this result, we prevent efforts in finding unbiased loss functions and validate that past efforts devoted to reducing bias are the best we can do.

Deep neural networks are increasingly applied in automated histopathology. Yet, whole-slide images (WSIs) are often acquired at gigapixel sizes, rendering them computationally infeasible to analyze entirely at high resolution. Diagnostic labels are largely available only at the slide-level, because expert annotation of images at a finer (patch) level is both laborious and expensive. Moreover, regions with diagnostic information typically occupy only a small fraction of the WSI, making it inefficient to examine the entire slide at full resolution. Here, we propose SASHA -- Sequential Attention-based Sampling for Histopathological Analysis -- a deep reinforcement learning approach for efficient analysis of histopathological images. First, SASHA learns informative features with a lightweight hierarchical, attention-based multiple instance learning (MIL) model. Second, SASHA samples intelligently and zooms selectively into a small fraction (10-20\%) of high-resolution patches to achieve reliable diagnoses. We show that SASHA matches state-of-the-art methods that analyze the WSI fully at high resolution, albeit at a fraction of their computational and memory costs. In addition, it significantly outperforms competing, sparse sampling methods. We propose SASHA as an intelligent sampling model for medical imaging challenges that involve automated diagnosis with exceptionally large images containing sparsely informative features. Model implementation is available at: https://github.com/coglabiisc/SASHA.

Flow-based latent generative models such as Stable Diffusion 3 are able to generate images with remarkable quality, even enabling photorealistic text-to-image generation. Their impressive performance suggests that these models should also constitute powerful priors for inverse imaging problems, but that approach has not yet led to comparable fidelity. There are several key obstacles: (i) the data likelihood term is usually intractable; (ii) learned generative models cannot be directly conditioned on the distorted observations, leading to conflicting objectives between data likelihood and prior; and (iii) the reconstructions can deviate from the observed data. We present FLAIR, a novel, training-free variational framework that leverages flow-based generative models as prior for inverse problems. To that end, we introduce a variational objective for flow matching that is agnostic to the type of degradation, and combine it with deterministic trajectory adjustments to guide the prior towards regions which are more likely under the posterior. To enforce exact consistency with the observed data, we decouple the optimization of the data fidelity and regularization terms. Moreover, we introduce a time-dependent calibration scheme in which the strength of the regularization is modulated according to off-line accuracy estimates. Results on standard imaging benchmarks demonstrate that FLAIR consistently outperforms existing diffusion- and flow-based methods in terms of reconstruction quality and sample diversity. Source code is available at https://inverseflair.github.io/.

Diffusion models have emerged as a powerful paradigm for modern generative modeling, demonstrating strong potential for large language models (LLMs). Unlike conventional autoregressive (AR) models that generate tokens sequentially, diffusion models allow for parallel sampling, offering a promising path to accelerate generation and eliminate the left-to-right generation constraints. Despite their empirical success, theoretical understandings of diffusion language models remain underdeveloped. In this work, we develop convergence guarantees for diffusion language models from an information-theoretic perspective. Our analysis demonstrates that the sampling error, measured by the Kullback-Leibler (KL) divergence, decays inversely with the number of iterations $T$ and scales linearly with the mutual information between tokens in the target text sequence. Crucially, our theory covers the regime $T<L$, where $L$ is the text sequence length. This justifies that high-quality samples can be generated with fewer iterations than $L$, thereby breaking the fundamental sampling bottleneck of $L$ steps required by AR models. We further establish matching upper and lower bounds, up to some constant factor, that shows the tightness of our convergence analysis. These results offer novel theoretical insights into the practical effectiveness of diffusion language models.

Diffusion Transformers (DiTs) have demonstrated strong performance in generative modeling, particularly in image synthesis, making them a compelling choice for molecular conformer generation. However, applying DiTs to molecules introduces novel challenges, such as integrating discrete molecular graph information with continuous 3D geometry, handling Euclidean symmetries, and designing conditioning mechanisms that generalize across molecules of varying sizes and structures. We propose DiTMC, a framework that adapts DiTs to address these challenges through a modular architecture that separates the processing of 3D coordinates from conditioning on atomic connectivity. To this end, we introduce two complementary graph-based conditioning strategies that integrate seamlessly with the DiT architecture. These are combined with different attention mechanisms, including both standard non-equivariant and SO(3)-equivariant formulations, enabling flexible control over the trade-off between between accuracy and computational efficiency. Experiments on standard conformer generation benchmarks (GEOM-QM9, -DRUGS, -XL) demonstrate that DiTMC achieves state-of-the-art precision and physical validity. Our results highlight how architectural choices and symmetry priors affect sample quality and efficiency, suggesting promising directions for large-scale generative modeling of molecular structures. Code is available at [https://github.com/ML4MolSim/dit_mc](https://github.com/ML4MolSim/dit_mc).

Autoregressive language models accumulate errors due to their fixed, irrevocable left-to-right token generation. To address this, we propose a new sampling method called Resample-Previous-Tokens (RPT). RPT mitigates error accumulation by iteratively revisiting and potentially replacing tokens in a window of previously generated text. Fine-tuning a pretrained 8B parameter model with RPT for only 100B resulted in ~10% relative improvements on reasoning and coding benchmarks compared to the standard sampling.

We introduce $\Psi$-Sampler, an SMC-based framework incorporating pCNL-based initial particle sampling for effective inference-time reward alignment with a score-based model. Inference-time reward alignment with score-based generative models has recently gained significant traction, following a broader paradigm shift from pre-training to post-training optimization. At the core of this trend is the application of Sequential Monte Carlo (SMC) to the denoising process. However, existing methods typically initialize particles from the Gaussian prior, which inadequately captures reward-relevant regions and results in reduced sampling efficiency. We demonstrate that initializing from the reward-aware posterior significantly improves alignment performance. To enable posterior sampling in high-dimensional latent spaces, we introduce the preconditioned Crank–Nicolson Langevin (pCNL) algorithm, which combines dimension-robust proposals with gradient-informed dynamics. This approach enables efficient and scalable posterior sampling and consistently improves performance across various reward alignment tasks, including layout-to-image generation, quantity-aware generation, and aesthetic-preference generation, as demonstrated in our experiments.

Data-driven algorithm selection is a powerful approach for choosing effective heuristics for computational problems. It operates by evaluating a set of candidate algorithms on a collection of representative training instances and selecting the one with the best empirical performance. However, running each algorithm on every training instance is computationally expensive, making scalability a central challenge. In practice, a common workaround is to evaluate algorithms on smaller proxy instances derived from the original inputs. However, this practice has remained largely ad hoc and lacked theoretical grounding. We provide the first theoretical foundations for this practice by formalizing the notion of size generalization: predicting an algorithm's performance on a large instance by evaluating it on a smaller, representative instance, subsampled from the original instance. We provide size generalization guarantees for three widely used clustering algorithms (single-linkage, k-means++, and Gonzalez's k-centers heuristic) and two canonical max-cut algorithms (Goemans-Williamson and Greedy). We characterize the subsample size sufficient to ensure that performance on the subsample reflects performance on the full instance, and our experiments support these findings.

We study channel simulation and distributed matching, two fundamental problems with several applications to machine learning, using a recently introduced generalization of the standard rejection sampling (RS) algorithm known as Ensemble Rejection Sampling (ERS). For channel simulation, we propose a new coding scheme based on ERS that achieves a near-optimal coding rate. In this process, we demonstrate that standard RS can also achieve a near-optimal coding rate and generalize the result of Braverman and Garg (2014) to the continuous alphabet setting. Next, as our main contribution, we present a distributed matching lemma for ERS, which serves as the rejection sampling counterpart to the Poisson Matching Lemma (PML) introduced by Li and Anantharam (2021). Our result also generalizes a recent work on importance matching lemma (Phan et al, 2024) and, to our knowledge, is the first result on distributed matching in the family of rejection sampling schemes where the matching probability is close to PML. We demonstrate the practical significance of our approach over prior works by applying it to distributed compression. The effectiveness of our proposed scheme is validated through experiments involving synthetic Gaussian sources and distributed image compression using the MNIST dataset.

Many high-dimensional online decision-making problems can be modeled as stochastic sparse linear bandits. Most existing algorithms are designed to achieve optimal worst-case regret in either the data-rich regime, where polynomial dependence on the ambient dimension is unavoidable, or the data-poor regime, where dimension-independence is possible at the cost of worse dependence on the number of rounds. In contrast, the Bayesian approach of Information Directed Sampling (IDS) achieves the best of both worlds: a Bayesian regret bound that has the optimal rate in both regimes simultaneously. In this work, we explore the use of Sparse Optimistic Information Directed Sampling (SOIDS) to achieve the best of both worlds in the worst-case setting, without Bayesian assumptions. Through a novel analysis that enables the use of a time-dependent learning rate, we show that OIDS can be tuned without prior knowledge to optimally balance information and regret. Our results extend the theoretical guarantees of IDS, providing the first algorithm that simultaneously achieves optimal worst-case regret in both the data-rich and data-poor regimes. We empirically demonstrate the good performance of SOIDS.

Gradient smoothing is an efficient approach to reducing noise in gradient-based model explanation methods. SmoothGrad adds Gaussian noise to mitigate much of this noise. However, the crucial hyperparameter in this method, the variance $\sigma$ of the Gaussian noise, is often set manually or determined using a heuristic approach. This results in the smoothed gradients containing extra noise introduced by the smoothing process. In this paper, we aim to analyze the noise and its connection to the out-of-range sampling in the smoothing process of SmoothGrad. Based on this insight, we propose AdaptGrad, an adaptive gradient smoothing method that controls out-of-range sampling to minimize noise. Comprehensive experiments, both qualitative and quantitative, demonstrate that AdaptGrad could effectively reduce almost all the noise in vanilla gradients compared to baseline methods. AdaptGrad is simple and universal, making it a practical solution to enhance gradient-based interpretability methods to achieve clearer visualization.

We consider the problem of sampling distributions stemming from non-convex potentials with Unadjusted Langevin Algorithm (ULA). We prove the stability of the discrete-time ULA to drift approximations under the assumption that the potential is strongly convex at infinity. In many context, e.g. imaging inverse problems, potentials are non-convex and non-smooth. Proximal Stochastic Gradient Langevin Algorithm (PSGLA) is a popular algorithm to handle such potentials. It combines the forward-backward optimization algorithm with a ULA step. Our main stability result combined with properties of the Moreau envelope allows us to derive the first proof of convergence of the PSGLA for non-convex potentials. We empirically validate our methodology on synthetic data and in the context of imaging inverse problems. In particular, we observe that PSGLA exhibits faster convergence rates than Stochastic Gradient Langevin Algorithm for posterior sampling while preserving its restoration properties.

Recent advancements have explored text-to-image diffusion models for synthesizing out-of-distribution (OOD) samples, substantially enhancing the performance of OOD detection. However, existing approaches typically rely on perturbing text-conditioned embeddings, resulting in semantic instability and insufficient shift diversity, which limit generalization to realistic OOD. To address these challenges, we propose GOOD, a novel and flexible framework that directly guides diffusion sampling trajectories towards OOD regions using off-the-shelf in-distribution (ID) classifiers. GOOD incorporates dual-level guidance: (1) Image-level guidance based on the gradient of log partition to reduce input likelihood, drives samples toward low-density regions in pixel space. (2) Feature-level guidance, derived from k-NN distance in the classifier’s latent space, promotes sampling in feature-sparse regions. Hence, this dual-guidance design enables more controllable and diverse OOD sample generation. Additionally, we introduce a unified OOD score that adaptively combines image and feature discrepancies, enhancing detection robustness. We perform thorough quantitative and qualitative analyses to evaluate the effectiveness of GOOD, demonstrating that training with samples generated by GOOD can notably enhance OOD detection performance.

Recently, physics-informed neural networks (PINNs) have gained attention in the scientific community for their potential to solve partial differential equations (PDEs). However, they face challenges related to resource efficiency and slow convergence. Adaptive sampling methods, which prioritize collocation points with high residuals, improve both efficiency and accuracy. However, these methods often neglect points with medium or low residuals, which can affect stability as the complexity of the model increases. In this paper, we investigate this limitation and show that high residual-based approaches require stricter learning rate bounds to ensure stability. To address this, we propose a Langevin dynamics-based Adaptive Sampling (LAS) framework that is robust to various learning rates and model complexities. Our experiments demonstrate that the proposed method outperforms existing approaches in terms of relative $L^{2}$ error, and stability across a range of environments, including high-dimensional PDEs where Monte Carlo integration-based methods typically suffer from instability.

Thompson Sampling (TS) is widely used to address the exploration/exploitation tradeoff in contextual bandits, yet recent theory shows that it does not explore aggressively enough in high-dimensional problems. Feel-Good Thompson Sampling (FG-TS) addresses this by adding an optimism bonus that biases toward high-reward models, and it achieves the asymptotically minimax-optimal regret in the linear setting when posteriors are exact. However, its performance with \emph{approximate} posteriors, common in large-scale or neural problems, has not been benchmarked. We provide the first systematic study of FG-TS and its smoothed variant (SFG-TS) across fourteen real-world and synthetic benchmarks. To evaluate their robustness, we compare performance across settings with exact posteriors (linear and logistic bandits) to approximate regimes produced by fast but coarse stochastic-gradient samplers. Ablations over preconditioning, bonus scale, and prior strength reveal a trade-off: larger bonuses help when posterior samples are accurate, but hurt when sampling noise dominates. FG-TS generally outperforms vanilla TS in linear and logistic bandits, but tends to be weaker in neural bandits. Nevertheless, because FG-TS and its variants are competitive and easy-to-use, we recommend them as baselines in modern contextual-bandit benchmarks. Finally, we provide source code for all our experiments in https://github.com/SarahLiaw/ctx-bandits-mcmc-showdown.

In the adaptive sampling model of online learning, future prediction tasks can be arbitrarily dependent on the past. Every round, an adversary selects an instance to test the learner. After the learner makes a prediction, a noisy label is drawn from an underlying conditional label distribution and is revealed to both learner and adversary. A learner is consistent if it eventually performs no worse than the Bayes predictor. We study the $k_n$-nearest neighbor learner within this setting. In the worst-case, the learner will fail because an adaptive process can generate spurious patterns out of noise. However, under the mild smoothing assumption that the process generating the instances is uniformly absolutely continuous and that choice of $(k_n)_n$ is reasonable, the $k_n$-nearest neighbor rule is online consistent.

Diffusion models have achieved remarkable progress in universal image restoration. However, existing methods perform naive inference in the reverse process, which leads to cumulative errors under limited sampling steps and large step intervals. Moreover, they struggle to balance the commonality of degradation representations with restoration quality, often depending on complex compensation mechanisms that enhance fidelity at the expense of efficiency. To address these challenges, we introduce \textbf{DGSolver}, a diffusion generalist solver with universal posterior sampling. We first derive the exact ordinary differential equations for generalist diffusion models to unify degradation representations and design tailored high-order solvers with a queue-based accelerated sampling strategy to improve both accuracy and efficiency. We then integrate universal posterior sampling to better approximate manifold-constrained gradients, yielding a more accurate noise estimation and correcting errors in inverse inference. Extensive experiments demonstrate that DGSolver outperforms state-of-the-art methods in restoration accuracy, stability, and scalability, both qualitatively and quantitatively. Code and models are publicly available at https://github.com/MiliLab/DGSolver.