论文检索

Theory · Probabilistic Methods

Jingru Huang, Haijie Xu, Jie Guo, manrui jiang, Chen Zhang

Bayesian optimization (BO) has been widely used to optimize expensive and black-box functions across various domains. However, existing BO methods have not addressed tensor-output functions. To fill this gap, we propose a novel tensor-output BO framework. Specifically, we first introduce a tensor-output Gaussian process (TOGP) with two classes of tensor-output kernels as a surrogate model of the tensor-output function, which can effectively capture the structural dependencies within the tensor. Based on it, we develop an upper confidence bound (UCB) acquisition function to select query points. Furthermore, we introduce a more practical and challenging problem setting, termed combinatorial bandit Bayesian optimization (CBBO), where only a subset of the tensor outputs can be selected to contribute to the objective. To tackle this, we propose a tensor-output CBBO method, which extends TOGP to handle partially observed tensor outputs, and accordingly design a novel combinatorial multi-arm bandit-UCB2 (CMAB-UCB2) criterion to sequentially select both the query points and the output subset. We establish theoretical regret bounds for both methods, guaranteeing sublinear regret. Extensive experiments on synthetic and real-world datasets demonstrate the superiority of our methods.

Applications · Neuroscience, Cognitive Science

Kunal Jha, Aydan Huang, Eric Ye, Natasha Jaques, Max Kleiman-Weiner

Accurate prediction of human behavior is essential for robust and safe human-AI collaboration. However, existing approaches for modeling people are often data-hungry and brittle because they either make unrealistic assumptions about rationality or are too computationally demanding to adapt rapidly. Our key insight is that many everyday social interactions may follow predictable patterns; efficient "scripts" that minimize cognitive load for actors and observers, e.g., "wait for the green light, then go." We propose modeling these routines as behavioral programs instantiated in computer code rather than policies conditioned on beliefs and desires. We introduce ROTE, a novel algorithm that leverages both large language models (LLMs) for synthesizing a hypothesis space of behavioral programs, and probabilistic inference for reasoning about uncertainty over that space. We test ROTE in a suite of gridworld tasks and a large-scale embodied household simulator. ROTE predicts human and AI behaviors from sparse observations, outperforming competitive baselines---including behavior cloning and LLM-based methods---by as much as 50% in terms of in-sample accuracy and out-of-sample generalization. By treating action understanding as a program synthesis problem, ROTE opens a path for AI systems to efficiently and effectively predict human behavior in the real-world.

General Machine Learning · Probabilistic Methods

Brendan Ross, Noël Vouitsis, Atiyeh Ashari Ghomi, Rasa Hosseinzadeh, Ji Xin, Zhaoyan Liu, Yi Sui, Shiyi Hou, Kin Kwan Leung, Gabriel Loaiza-Ganem 等

Although large language models (LLMs) are becoming increasingly capable of solving challenging real-world tasks, accurately quantifying their uncertainty remains a critical open problem—one that limits their applicability in high-stakes domains. This challenge is further compounded by the closed-source, black-box nature of many state-of-the-art LLMs. Moreover, LLM-based systems can be highly sensitive to the prompts that bind them together, which often require significant manual tuning (i.e., prompt engineering). In this work, we address these challenges by viewing LLM-based systems through a Bayesian lens. We interpret prompts as textual parameters in a statistical model, allowing us to use a small training dataset to perform Bayesian inference over these prompts. This novel perspective enables principled uncertainty quantification over both the model’s textual parameters and its downstream predictions, while also incorporating prior beliefs about these parameters expressed in free-form text. To perform Bayesian inference— a difficult problem even for well-studied data modalities—we introduce Metropolis-Hastings through LLM Proposals (MHLP), a novel Markov chain Monte Carlo (MCMC) algorithm that combines prompt optimization techniques with standard MCMC methods. MHLP is a turnkey modification to existing LLM pipelines, including those that rely exclusively on closed-source models. Empirically, we demonstrate that our method yields improvements in both predictive accuracy and uncertainty quantification (UQ) on a range of LLM benchmarks and UQ tasks. More broadly, our work demonstrates a viable path for incorporating methods from the rich Bayesian literature into the era of LLMs, paving the way for more reliable and calibrated LLM-based systems.

Optimization · Sampling and Optimization

Niels Mündler, Jasper Dekoninck, Martin Vechev

Large language models (LLMs) have shown promising performance across diverse domains. Many practical applications of LLMs, such as code completion and structured data extraction, require adherence to syntactic constraints specified by a formal language. Yet, due to their probabilistic nature, LLM output is not guaranteed to adhere to such formal languages. To address this, prior work has proposed constrained decoding to restrict LLM generation to particular formal languages. However, existing works are not applicable to the emerging paradigm of diffusion LLMs, as this requires supporting token generation in arbitrary order instead of the traditional left-to-right order. In this paper, we address this challenge and present the first constrained decoding method for diffusion models, one that can handle formal languages captured by context-free grammars. We begin by reducing constrained decoding to the more general additive infilling problem, which asks whether a partial output with holes can be completed to a valid word in the target language. This problem also naturally subsumes the previously unaddressed multi-region infilling constrained decoding. We then reduce this problem to the task of deciding whether the intersection of the target language and a regular language is empty and present an efficient algorithm to solve this task for context-free languages. Empirical results on various applications, such as C++ code infilling and structured data extraction in JSON, demonstrate that our method achieves near-perfect syntactic correctness while consistently preserving or improving functional correctness. Importantly, our efficiency optimizations ensure that the computational overhead remains practical.

General Machine Learning · Probabilistic Methods

Jonas Arruda, Vikas Pandey, Catherine Sherry, Margarida Barroso, Xavier Intes, Jan Hasenauer, Stefan Radev

Amortized Bayesian inference (ABI) with neural networks has emerged as a powerful simulation-based approach for estimating complex mechanistic models. However, extending ABI to hierarchical models, a cornerstone of modern Bayesian analysis, has been a major hurdle due to the need to simulate and process massive datasets. Our study tackles these challenges by extending compositional score matching (CSM), a divide-and-conquer strategy for Bayesian updating using diffusion models. We develop a new error-damping estimator to address previous stability issues of CSM when aggregating large numbers of data points. We first verified the numerical stability with up to 100,000 data points on a controlled benchmark. We then evaluated our method on a hierarchical AR model, achieving competitive performance to direct ABI baselines on smaller problem sizes while using less than one full model simulation for larger problem sizes. Finally, we address a large-scale inverse problem in advanced microscopy with over 750,000 parameters, demonstrating its relevance to real scientific applications.

Optimization · Learning for Optimization

Changhai Zhou, Qian Qiao, Yuhua Zhou, Yuxin Wu, Shichao Weng, WEIZHONG ZHANG, Cheng Jin

\begin{abstract} Low-rank and sparse composite approximation is a natural idea to compress Large Language Models (LLMs). However, such an idea faces two primary challenges that adversely affect the performance of existing methods. The first challenge relates to the interaction and cooperation between low-rank and sparse matrices, while the second involves determining weight allocation across different layers, as redundancy varies considerably among them. To address these challenges, we propose a novel two-stage LLM compression method with the capability of global resource allocation for rank and sparsity. It is noteworthy that the overall optimization space is vast, making comprehensive optimization computationally prohibitive. Therefore, to reduce the optimization space, our first stage utilizes robust principal component analysis to decompose the weight matrices of LLMs into low-rank and sparse components, which span the low dimensional and sparse spaces containing the resultant low-rank and sparse matrices, respectively. In the second stage, we propose a probabilistic global allocation strategy to jointly identify the low-rank and sparse structures within the above two spaces. The appealing feature of our approach is its ability to automatically detect the redundancy across different layers and to manage the interaction between the sparse and low-rank components. Extensive experimental results indicate that our method significantly surpasses state-of-the-art techniques for sparsification and composite approximation.

General Machine Learning · Probabilistic Methods

Tommy Rochussen, Vincent Fortuin

One of the core facets of Bayesianism is in the updating of prior beliefs in light of new evidence$\textemdash$so how can we maintain a Bayesian approach if we have no prior beliefs in the first place? This is one of the central challenges in the field of Bayesian deep learning, where it is not clear how to represent beliefs about a prediction task by prior distributions over model parameters. Bridging the fields of Bayesian deep learning and probabilistic meta-learning, we introduce a way to $\textit{learn}$ a weights prior from a collection of datasets by introducing a way to perform per-dataset amortised variational inference. The model we develop can be viewed as a neural process whose latent variable is the set of weights of a BNN and whose decoder is the neural network parameterised by a sample of the latent variable itself. This unique model allows us to study the behaviour of Bayesian neural networks under well-specified priors, use Bayesian neural networks as flexible generative models, and perform desirable but previously elusive feats in neural processes such as within-task minibatching or meta-learning under extreme data-starvation.

General Machine Learning · Probabilistic Methods

Sawan Kumar, Souvik Chakraborty

Modeling non-stationary processes, where statistical properties vary across the input domain, is a critical challenge in machine learning; yet most scalable methods rely on a simplifying assumption of stationarity. This forces a difficult trade-off: use expressive but computationally demanding models like Deep Gaussian Processes, or scalable but limited methods like Random Fourier Features (RFF). We close this gap by introducing Random Wavelet Features (RWF), a framework that constructs scalable, non-stationary kernel approximations by sampling from wavelet families. By harnessing the inherent localization and multi-resolution structure of wavelets, RWF generates an explicit feature map that captures complex, input-dependent patterns. Our framework provides a principled way to generalize RFF to the non-stationary setting and comes with a comprehensive theoretical analysis, including positive definiteness, unbiasedness, and uniform convergence guarantees. We demonstrate empirically on a range of challenging synthetic and real-world datasets that RWF outperforms stationary random features and offers a compelling accuracy-efficiency trade-off against more complex models, unlocking scalable and expressive kernel methods for a broad class of real-world non-stationary problems.

General Machine Learning · Probabilistic Methods

David Huk, Theodoros Damoulas

Copulas are a fundamental tool for modelling multivariate dependencies in data, forming the method of choice in diverse fields and applications. However, the adoption of existing models for multimodal and high-dimensional dependencies is hindered by restrictive assumptions and poor scaling. In this work, we present methods for modelling copulas based on the principles of diffusions and flows. We design two processes that progressively forget inter-variable dependencies while leaving dimension-wise distributions unaffected, provably defining valid copulas at all times. We show how to obtain copula models by learning to remember the forgotten dependencies from each process, theoretically recovering the true copula at optimality. The first instantiation of our framework focuses on direct density estimation, while the second specialises in expedient sampling. Empirically, we demonstrate the superior performance of our proposed methods over state-of-the-art copula approaches in modelling complex and high-dimensional dependencies from scientific datasets and images. Our work enhances the representational power of copula models, empowering applications and paving the way for their adoption on larger scales and more challenging domains.

Theory · Probabilistic Methods

Madi Matymov, Ba-Hien Tran, Michael Kampffmeyer, Markus Heinonen, Maurizio Filippone

Data Augmentation (DA) has become an essential tool to improve robustness and generalization of modern machine learning. However, when deciding on DA strategies it is critical to choose parameters carefully, and this can be a daunting task which is traditionally left to trial-and-error or expensive optimization based on validation performance. In this paper, we counter these limitations by proposing a novel framework for optimizing DA. In particular, we take a probabilistic view of DA, which leads to the interpretation of augmentation parameters as model (hyper)-parameters, and the optimization of the marginal likelihood with respect to these parameters as a Bayesian model selection problem. Due to its intractability, we derive a tractable ELBO, which allows us to optimize augmentation parameters jointly with model parameters. We provide extensive theoretical results on variational approximation quality, generalization guarantees, invariance properties, and connections to empirical Bayes. Through experiments on computer vision and NLP tasks, we show that our approach improves calibration and yields robust performance over fixed or no augmentation. Our work provides a rigorous foundation for optimizing DA through Bayesian principles with significant potential for robust machine learning.

General Machine Learning · Probabilistic Methods

Petrus Mikkola, Luigi Acerbi, Arto Klami

We study density estimation from pairwise comparisons, motivated by expert knowledge elicitation and learning from human feedback. We relate the unobserved target density to a tempered winner density (marginal density of preferred choices), learning the winner's score via score-matching. This allows estimating the target by `de-tempering' the estimated winner density's score. We prove that the score vectors of the belief and the winner density are collinear, linked by a position-dependent tempering field. We give analytical formulas for this field and propose an estimator for it under the Bradley–Terry model. Using a diffusion model trained on tempered samples generated via score-scaled annealed Langevin dynamics, we can learn complex multivariate belief densities of simulated experts, from only hundreds to thousands of pairwise comparisons.

General Machine Learning · Probabilistic Methods

Puhua Niu, Shili Wu, Xiaoning Qian

Generative Flow Networks (GFlowNets) were developed to learn policies for efficiently sampling combinatorial candidates by interpreting their generative processes as trajectories in directed acyclic graphs. In the value-based training workflow, the objective is to enforce the balance over partial episodes between the flows of the learned policy and the estimated flows of the desired policy, implicitly encouraging policy divergence minimization. The policy-based strategy alternates between estimating the policy divergence and updating the policy, but reliable estimation of the divergence under directed acyclic graphs remains a major challenge. This work bridges the two perspectives by showing that flow balance also yields a principled policy evaluator that measures the divergence, and an evaluation balance objective over partial episodes is proposed for learning the evaluator. As demonstrated on both synthetic and real-world tasks, evaluation balance not only strengthens the reliability of policy-based training but also broadens its flexibility by seamlessly supporting parameterized backward policies and enabling the integration of offline data-collection techniques. Our code is available at [github.com/niupuhua1234/Sub-EB](https://github.com/niupuhua1234/Sub-EB).

Theory · Probabilistic Methods

Truong Buu Phan, Ashish Khisti, Karen Ullrich

Computing next-token likelihood ratios between two language models (LMs) is a standard task in training paradigms such as knowledge distillation. Since this requires both models to share the same probability space, it becomes challenging when the teacher and student LMs use different tokenizers, for instance, when edge-device deployment necessitates a smaller vocabulary size to lower memory overhead. This work addresses this vocabulary misalignment problem by uncovering an implicit recursive structure in the commonly deployed Byte-Pair Encoding (BPE) algorithm and utilizing it to create a probabilistic framework for \textit{cross-tokenizer likelihood scoring}. Our method enables sequence likelihood evaluation for vocabularies different from the teacher model native tokenizer, addressing two specific scenarios: when the student vocabulary is a subset of the teacher vocabulary, and the general case where it is arbitrary. In the subset regime, our framework computes exact likelihoods and provides next-token probabilities for sequential sampling with only $\mathcal{O}(1)$ model evaluations per token. When used for distillation, this yields up to a 12% reduction in memory footprint for the Qwen2.5-1.5B model while also improving baseline performance up to 4\% on the evaluated tasks. For the general case, we introduce a rigorous lossless procedure that leverages BPE recursive structure, complemented by a fast approximation that keeps large-vocabulary settings practical. Applied to GSM8K mathematical reasoning distillation, our method improves accuracy by over 2% the current state of the art. Code: https://github.com/truongbuu/cross-tokenizer-scoring

General Machine Learning · Probabilistic Methods

Yang Yang, Severi Rissanen, Paul Chang, Nasrulloh Satrio, Daolang Huang, Arno Solin, Markus Heinonen, Luigi Acerbi

Amortized simulator-based inference offers a powerful framework for tackling Bayesian inference in computational fields such as engineering or neuroscience, increasingly leveraging modern generative methods like diffusion models to map observed data to model parameters or future predictions. These approaches yield posterior or posterior-predictive samples for new datasets without requiring further simulator calls after training on simulated parameter-data pairs. However, their applicability is often limited by the prior distribution(s) used to generate model parameters during this training phase. To overcome this constraint, we introduce *PriorGuide*, a technique specifically designed for diffusion-based amortized inference methods. PriorGuide leverages a novel guidance approximation that enables flexible adaptation of the trained diffusion model to new priors at test time, crucially without costly retraining. This allows users to readily incorporate updated information or expert knowledge post-training, enhancing the versatility of pre-trained inference models.

General Machine Learning · Probabilistic Methods

Conor Hassan, Nasrulloh Satrio, Cen-You Li, Daolang Huang, Paul Chang, Yang Yang, Francesco Silvestrin, Samuel Kaski, Luigi Acerbi

Set-based transformer models for amortized probabilistic inference and meta-learning, such as neural processes, prior-fitted networks, and tabular foundation models, excel at single-pass _marginal_ prediction. However, many applications require _joint distributions_ over multiple predictions. Purely autoregressive architectures generate these efficiently but sacrifice flexible set-conditioning. Obtaining joint distributions from set-based models requires re-encoding the entire context at each autoregressive step, which scales poorly. We introduce a _causal autoregressive buffer_ that combines the strengths of both paradigms. The model encodes the context once and caches it; a lightweight causal buffer captures dependencies among generated targets, with each new prediction attending to both the cached context and all previously predicted targets added to the buffer. This enables efficient batched autoregressive sampling and joint predictive density evaluation. Training integrates set-based and autoregressive modes through masked attention at minimal overhead. Across synthetic functions, EEG time series, a Bayesian model comparison task, and tabular regression, our method closely matches the performance of full context re-encoding while delivering up to $20\times$ faster joint sampling and density evaluation, and up to $7\times$ lower memory usage.

Theory · Probabilistic Methods

Nazar Buzun, Daniil Shlenskii, Maksim Bobrin, Dmitry Dylov

Optimal transport (OT) has become a natural framework for guiding the probability flows. Yet, the majority of recent generative models assume trivial geometry (e.g., Euclidean) and rely on strong density-estimation assumptions, yielding trajectories that do not respect the true principles of optimality in the underlying manifold. We present Hamiltonian Optimal Transport Advection (HOTA), a Hamilton–Jacobi–Bellman based method that tackles the dual dynamical OT problem explicitly through Kantorovich potentials, enabling efficient and scalable trajectory optimization. Our approach effectively evades the need for explicit density modeling, performing even when the cost functionals are non-smooth. Empirically, HOTA outperforms all baselines in standard benchmarks, as well as in custom datasets with non-differentiable costs, both in terms of feasibility and optimality.

Theory · Probabilistic Methods

Zhao Song, Shenghao Xie, Samson Zhou

This paper studies the computational challenges of large-scale attention-based models in artificial intelligence by introducing innovative sampling methods in the streaming setting. Inspired by the classical definition of the $\ell_2$ sampler and the recent progress of the attention scheme in Large Language Models (LLMs), we propose the definition of the attention sampler. These attention samplers select the important coordinates in attention computation efficiently, bypassing the quadratic computational burden of computing the entire attention matrix. We demonstrate the effectiveness of the attention sampler from a theoretical perspective, including space and update time. Additionally, our framework exhibits scalability and broad applicability across various model architectures and domains.

Applications · Climate

Rafael Pablos Sarabia, Joachim Nyborg, Morten Birk, Jeppe Sjørup, Anders Vesterholt, Ira Assent

We present a deep learning model for high-resolution probabilistic precipitation forecasting over an 8-hour horizon in Europe, overcoming the limitations of radar-only deep learning models with short forecast lead times. Our model efficiently integrates multiple data sources - including radar, satellite, and physics-based numerical weather prediction (NWP) - while capturing long-range interactions, resulting in accurate forecasts with robust uncertainty quantification through consistent probabilistic maps. Featuring a compact architecture, it enables more efficient training and faster inference than existing models. Extensive experiments demonstrate that our model surpasses current operational NWP systems, extrapolation-based methods, and deep-learning nowcasting models, setting a new standard for high-resolution precipitation forecasting in Europe, ensuring a balance between accuracy, interpretability, and computational efficiency.

General Machine Learning · Probabilistic Methods

Kaiyu Li, Yiming Yang, Xiaoyuan Cheng, Yi He, Zhuo Sun

Control variates are variance reduction techniques for Monte Carlo estimators. They play a critical role in improving Monte Carlo estimators in scientific and machine learning applications that involve computationally expensive integrals. We introduce \emph{multilevel control functionals} (MLCFs), a novel and widely applicable extension of control variates that combines non-parametric Stein-based control variates with multi-fidelity methods. We show that when the integrand and the density are smooth, and when the dimensionality is not very high, MLCFs enjoy a faster convergence rate. We provide both theoretical analysis and empirical assessments on differential equation examples, including Bayesian inference for ecological models, to demonstrate the effectiveness of our proposed approach. Furthermore, we extend MLCFs for variational inference, and demonstrate improved performance empirically through Bayesian neural network examples.

General Machine Learning · Probabilistic Methods

Zhuo Li, Pengyu Cheng, Zhechao Yu, FeifeiTong, Anningzhe Gao, Tsung-Hui Chang, Xiang Wan, erchao.zec, xiaoxi jiang, guanjunjiang

Reward models (RMs) are essential in reinforcement learning from human feedback (RLHF) to align large language models (LLMs) with human values. However, RM training data is commonly recognized as low-quality, containing inductive biases that can easily lead to overfitting and reward hacking. For example, more detailed and comprehensive responses are usually human-preferred but with more words, leading response length to become one of the inevitable inductive biases. A limited number of prior RM debiasing approaches either target a single specific type of bias or model the problem with only simple linear correlations, *e.g.*, Pearson coefficients. To mitigate more complex and diverse inductive biases in reward modeling, we introduce a novel information-theoretic debiasing method called **D**ebiasing via **I**nformation optimization for **R**M (DIR). Inspired by the information bottleneck (IB), we maximize the mutual information (MI) between RM scores and human preference pairs, while minimizing the MI between RM outputs and biased attributes of preference inputs. With theoretical justification from information theory, DIR can handle more sophisticated types of biases with non-linear correlations, broadly extending the real-world application scenarios for RM debiasing methods. In experiments, we verify the effectiveness of DIR with three types of inductive biases: *response length*, *sycophancy*, and *format*. We discover that DIR not only effectively mitigates target inductive biases but also enhances RLHF performance across diverse benchmarks, yielding better generalization abilities. The code and training recipes are available at https://github.com/Qwen-Applications/DIR.