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Large Language Bayes

Neural Information Processing Systems

Many domain experts do not have the time or expertise to write formal Bayesian models. This paper takes an informal problem description as input, and combines a large language model and a probabilistic programming language to define a joint distribution over formal models, latent variables, and data. A posterior over latent variables follows by conditioning on observed data and integrating over formal models. This presents a challenging inference problem. We suggest an inference recipe that amounts to generating many formal models from the large language model, performing approximate inference on each, and then doing a weighted average. This is justified and analyzed as a combination of self-normalized importance sampling, MCMC, and importance-weighted variational inference. Experimentally, this produces sensible predictions from only data and an informal problem description, without the need to specify a formal model.


Solving and Learning Partial Differential Equations with Variational Q-Exponential Processes

Neural Information Processing Systems

Solving and learning partial differential equations (PDEs) lies at the core of physicsinformed machine learning. Traditional numerical methods, such as finite difference and finite element approaches, are rooted in domain-specific techniques and often lack scalability. Recent advances have introduced neural networks and Gaussian processes (GPs) as flexible tools for automating PDE solving and incorporating physical knowledge into learning frameworks. While GPs offer tractable predictive distributions and a principled probabilistic foundation, they may be suboptimal in capturing complex behaviors such as sharp transitions or non-smooth dynamics. To address this limitation, we propose the use of the q-exponential process (Q-EP), a recently developed generalization of GPs designed to better handle data with abrupt changes and to more accurately model derivative information. We advocate for Q-EP as a superior alternative to GPs in solving PDEs and associated inverse problems. Leveraging sparse variational inference, our method enables principled uncertainty quantification - a capability not naturally afforded by neural network-based approaches. Through a series of experiments, including the Eikonal equation, Burgers' equation, and an inverse Darcy flow problem, we demonstrate that the variational Q-EP method consistently yields more accurate solutions while providing meaningful uncertainty estimates.


Collaborative Geometry-Aware Multi-Solution Optimizer for Efficient Model Fine-Tuning

Neural Information Processing Systems

We propose a framework grounded in gradient flow theory and informed by geometric structure that provides multiple diverse solutions for a given task, ensuring collaborative results that enhance performance and adaptability across different tasks. This framework enables flexibility, allowing for efficient task-specific fine-tuning while preserving the knowledge of the pre-trained foundation models. Extensive experiments across transfer learning, few-shot learning, and domain generalization show that our proposed approach consistently outperforms existing Bayesian methods, delivering strong performance with affordable computational overhead and offering a practical solution by updating only a small subset of parameters. The code for our method is at https://github.com/anh-ntv/GAC-MSO


ACramรฉr-von Mises Approach to Incentivizing Truthful Data Sharing

Neural Information Processing Systems

Modern data marketplaces and data sharing consortia increasingly rely on incentive mechanisms to encourage agents to contribute data. However, schemes that reward agents based on the quantity of submitted data are vulnerable to manipulation, as agents may submit fabricated or low-quality data to inflate their rewards. Prior work has proposed comparing each agent's data against others' to promote honesty: when others contribute genuine data, the best way to minimize discrepancy is to do the same. Yet prior implementations of this idea rely on very strong assumptions about the data distribution (e.g.


Flexible Language Modeling in Continuous Space with Transformer-based Autoregressive Flows

Neural Information Processing Systems

Autoregressive models have driven remarkable progress in language modeling. Their foundational reliance on discrete tokens, unidirectional context, and singlepass decoding, while central to their success, also inspires the exploration of a design space that could offer new axes of modeling flexibility. In this work, we explore an alternative paradigm, shifting language modeling from a discrete token space to a continuous latent space. We propose a novel framework TarFlowLM, that employs transformer-based autoregressive normalizing flows [73] to model these continuous representations. This approach unlocks substantial flexibility, enabling the construction of models that can capture global bi-directional context through stacked, alternating-direction autoregressive transformations, support block-wise generation with flexible token patch sizes, and facilitate a hierarchical multi-pass generation process. We further propose new mixture-based coupling transformations designed to capture complex dependencies within the latent space shaped by discrete data, and demonstrate theoretical connections to conventional discrete autoregressive models. Extensive experiments on language modeling benchmarks demonstrate strong likelihood performance and highlight the flexible modeling capabilities inherent in our framework.


On the Relation between Rectified Flows and Optimal Transport

Neural Information Processing Systems

This paper investigates the connections between rectified flows, flow matching, and optimal transport. Flow matching is a recent approach to learning generative models by estimating velocity fields that guide transformations from a source to a target distribution. Rectified flow matching aims to straighten the learned transport paths, yielding more direct flows between distributions. Our first contribution is a set of invariance properties of rectified flows and explicit velocity fields. In addition, we also provide explicit constructions and analysis in the Gaussian (not necessarily independent) and Gaussian mixture settings and study the relation to optimal transport. Our second contribution addresses recent claims suggesting that rectified flows, when constrained such that the learned velocity field is a gradient, can yield (asymptotically) solutions to optimal transport problems. We study the existence of solutions for this problem and demonstrate that they only relate to optimal transport under assumptions that are significantly stronger than those previously acknowledged. In particular, we present several counterexamples that invalidate earlier equivalence results in the literature, and we argue that enforcing a gradient constraint on rectified flows is, in general, not a reliable method for computing optimal transport maps.


Certifying Deep Network Risks and Individual Predictions with PAC-Bayes Loss via Localized Priors

Neural Information Processing Systems

As machine learning increasingly relies on large, opaque foundation models powering generative and agentic AI, deploying these systems in safety-critical contexts demands rigorous generalization guarantees beyond training data. PAC-Bayes theory provides principled certificates linking training performance to generalization risk, yet existing approaches remain impractical: simple theoretical priors yield vacuous bounds, while data-dependent priors require costly second-stage training or introduce bias. To bridge this critical gap, we propose a localized PAC-Bayes prior--a structured, computationally efficient prior softly concentrated around parameters favored during standard training. By integrating this localized prior directly into the standard training objective, we deliver practically tight generalization certificates with minimal workflow disruption. Under standard neural tangent kernel assumptions, our bound shrinks as networks widen and datasets grow, becoming negligible in realistic regimes. Empirically, we demonstrate tight generalization certificates on tasks ranging from image classification (MNIST, CIFAR, ImageNet) and NLP fine-tuning (GLUE) to semantic segmentation (Cityscapes), typically within three percentage points of test error at ImageNet scale. Additionally, our approach provides rigorous guarantees for individual predictions, selective rejection of uncertain predictions, adversarial robustness, and accurate calibration--directly addressing key requirements for trustworthy AI deployment.


Understanding LLMBehaviors via Compression: Data Generation, Knowledge Acquisition and Scaling Laws

Neural Information Processing Systems

Large Language Models (LLMs) have demonstrated remarkable capabilities across numerous tasks, yet principled explanations for their underlying mechanisms and several phenomena, such as scaling laws, hallucinations, and related behaviors, remain elusive. In this work, we revisit the classical relationship between compression and prediction, grounded in Kolmogorov complexity and Shannon information theory, to provide deeper insights into LLM behaviors. By leveraging the Kolmogorov Structure Function and interpreting LLM compression as a two-part coding process, we offer a detailed view of how LLMs acquire and store information across increasing model and data scales - from pervasive syntactic patterns to progressively rarer knowledge elements. Motivated by this theoretical perspective and natural assumptions inspired by Heap's and Zipf's laws, we introduce a simplified yet representative hierarchical data-generation framework called the Syntax-Knowledge model. Under the Bayesian setting, we show that prediction and compression within this model naturally lead to diverse learning and scaling behaviors of LLMs. In particular, our theoretical analysis offers intuitive and principled explanations for both data and model scaling laws, the dynamics of knowledge acquisition during training and fine-tuning, factual knowledge hallucinations in LLMs.


Provably Efficient Online RLHF with One-Pass Reward Modeling

Neural Information Processing Systems

Reinforcement Learning from Human Feedback (RLHF) has shown remarkable success in aligning Large Language Models (LLMs) with human preferences. Traditional RLHF methods rely on a fixed dataset, which often suffers from limited coverage. To this end, online RLHF has emerged as a promising direction, enabling iterative data collection and refinement. Despite its potential, this paradigm faces a key bottleneck: the requirement to continuously integrate new data into the dataset and re-optimize the model from scratch at each iteration, resulting in computational and storage costs that grow linearly with the number of iterations. In this work, we address this challenge by proposing a one-pass reward modeling method that eliminates the need to store historical data and achieves constant-time updates per iteration. Specifically, we first formalize RLHF as a contextual preference bandit and develop a new algorithm based on online mirror descent with a tailored local norm, replacing the standard maximum likelihood estimation for reward modeling. We then apply it to various online RLHF settings, including passive data collection, active data collection, and deployment-time adaptation. We provide theoretical guarantees showing that our method enhances both statistical and computational efficiency.


Understanding Prompt Tuning and In-Context Learning via Meta-Learning

Neural Information Processing Systems

Prompting is one of the main ways to adapt a pretrained model to target tasks. Besides manually constructing prompts, many prompt optimization methods have been proposed in the literature. Method development is mainly empirically driven, with less emphasis on a conceptual understanding of prompting. In this paper we discuss how optimal prompting can be understood through a Bayesian view, which also implies some fundamental limitations of prompting that can only be overcome by tuning weights. The paper explains in detail how meta-trained neural networks behave as Bayesian predictors over the pretraining distribution, whose hallmark feature is rapid in-context adaptation. Optimal prompting can be studied formally as conditioning these Bayesian predictors, yielding criteria for target tasks where optimal prompting is and is not possible. We support the theory with educational experiments on LSTMs and Transformers, where we compare different versions of prefix-tuning and different weight-tuning methods. We also confirm that soft prefixes, which are sequences of real-valued vectors outside the token alphabet, can lead to very effective prompts for trained and even untrained networks by manipulating activations in ways that are not achievable by hard tokens. This adds an important mechanistic aspect beyond the conceptual Bayesian theory.