Daily Papers

We introduce the design-model framework: a way to derive efficient recurrent sequence maps from explicit assumptions about memory. A design model writes evidence into memory by exact Bayesian filtering; a query-dependent readout produces a predictive distribution whose mean is the layer output. In our linear-Gaussian instantiation, the Bayesian Layer propagates both a mean and a covariance: the covariance tracks uncertainty over stored associations, steering writes toward uncertain directions, attenuating gains as evidence accumulates, and preserving confident memories. The same framework unifies several sub-quadratic recurrences. Linear attention, GLA, and Mamba-2/SSD are exact filters under one design model, whereas DeltaNet and related Delta-rule models arise as covariance-reset reductions under another. Restoring the covariance yields closed-form predictions for retrieval dynamics, verified empirically, and improves robustness beyond the training regime across controlled collision studies, learned associative recall, and the Zoology MQAR benchmark; distilling Bayesian Layers into a pretrained 340M Gated DeltaNet improves RULER long-context retrieval at matched compute.

We introduce a deterministic variational formulation for training Bayesian last layer neural networks. This yields a sampling-free, single-pass model and loss that effectively improves uncertainty estimation. Our variational Bayesian last layer (VBLL) can be trained and evaluated with only quadratic complexity in last layer width, and is thus (nearly) computationally free to add to standard architectures. We experimentally investigate VBLLs, and show that they improve predictive accuracy, calibration, and out of distribution detection over baselines across both regression and classification. Finally, we investigate combining VBLL layers with variational Bayesian feature learning, yielding a lower variance collapsed variational inference method for Bayesian neural networks.

Multi-view stereo depth estimation based on cost volume usually works better than self-supervised monocular depth estimation except for moving objects and low-textured surfaces. So in this paper, we propose a multi-frame depth estimation framework which monocular depth can be refined continuously by multi-frame sequential constraints, leveraging a Bayesian fusion layer within several iterations. Both monocular and multi-view networks can be trained with no depth supervision. Our method also enhances the interpretability when combining monocular estimation with multi-view cost volume. Detailed experiments show that our method surpasses state-of-the-art unsupervised methods utilizing single or multiple frames at test time on KITTI benchmark.

Bayesian neural networks (BNNs) augment deep networks with uncertainty quantification by Bayesian treatment of the network weights. However, such models face the challenge of Bayesian inference in a high-dimensional and usually over-parameterized space. This paper investigates a new line of Bayesian deep learning by performing Bayesian inference on network structure. Instead of building structure from scratch inefficiently, we draw inspirations from neural architecture search to represent the network structure. We then develop an efficient stochastic variational inference approach which unifies the learning of both network structure and weights. Empirically, our method exhibits competitive predictive performance while preserving the benefits of Bayesian principles across challenging scenarios. We also provide convincing experimental justification for our modeling choice.

With the growth of neural network size, model compression has attracted increasing interest in recent research. As one of the most common techniques, pruning has been studied for a long time. By exploiting the structured sparsity of the neural network, existing methods can prune neurons instead of individual weights. However, in most existing pruning methods, surviving neurons are randomly connected in the neural network without any structure, and the non-zero weights within each neuron are also randomly distributed. Such irregular sparse structure can cause very high control overhead and irregular memory access for the hardware and even increase the neural network computational complexity. In this paper, we propose a three-layer hierarchical prior to promote a more regular sparse structure during pruning. The proposed three-layer hierarchical prior can achieve per-neuron weight-level structured sparsity and neuron-level structured sparsity. We derive an efficient Turbo-variational Bayesian inferencing (Turbo-VBI) algorithm to solve the resulting model compression problem with the proposed prior. The proposed Turbo-VBI algorithm has low complexity and can support more general priors than existing model compression algorithms. Simulation results show that our proposed algorithm can promote a more regular structure in the pruned neural networks while achieving even better performance in terms of compression rate and inferencing accuracy compared with the baselines.

Recent works have suggested that finite Bayesian neural networks may sometimes outperform their infinite cousins because finite networks can flexibly adapt their internal representations. However, our theoretical understanding of how the learned hidden layer representations of finite networks differ from the fixed representations of infinite networks remains incomplete. Perturbative finite-width corrections to the network prior and posterior have been studied, but the asymptotics of learned features have not been fully characterized. Here, we argue that the leading finite-width corrections to the average feature kernels for any Bayesian network with linear readout and Gaussian likelihood have a largely universal form. We illustrate this explicitly for three tractable network architectures: deep linear fully-connected and convolutional networks, and networks with a single nonlinear hidden layer. Our results begin to elucidate how task-relevant learning signals shape the hidden layer representations of wide Bayesian neural networks.

Navigating the capability--efficiency trade-off in Large Language Models (LLMs) requires approximating a high-quality Pareto set. Existing model merging research has focused predominantly on coarse model-level operators, which are easy to apply but offer limited control over the trade-off geometry. Layer-wise merging is more expressive, yet current methods still suffer from two bottlenecks: they treat the high-dimensional fusion space as an unstructured black box, and they rely on synchronous optimization despite highly uneven LLM evaluation latency. We propose Asynchronous Prior-guided Bayesian Model Merging (AP-BMM), which addresses these issues with a discrepancy-derived importance prior that initializes the surrogate geometry and an event-driven optimization loop built on pending-aware hypervolume improvement. Under a common evaluation budget, AP-BMM yields stronger Pareto-set approximations than both synchronous layer-wise baselines and representative model-level merging methods, with higher hypervolume and broader coverage of the trade-off frontier. Against the synchronous Bayesian baseline, it also achieves substantially shorter wall-clock time. Code: https://github.com/MiLab-HITSZ/AP-BMM.

State-space language models such as Mamba and gated linear attention (GLA) offer efficient alternatives to transformers due to their linear complexity and parallel training, but often lack the expressivity and robust state-tracking needed for complex reasoning. We address these limitations by reframing sequence modelling through a probabilistic lens, using Bayesian filters as a core primitive. While classical filters such as Kalman filters provide principled state estimation and uncertainty tracking, they are typically viewed as inherently sequential. We show that reparameterising the Kalman filter in information form enables its updates to be computed via an associative scan, allowing efficient parallel training. Building on this insight, we introduce the Kalman Linear Attention (KLA) layer, a neural sequence-modelling primitive that performs time-parallel probabilistic inference while maintaining explicit belief-state uncertainty. KLA offers strictly more expressive nonlinear updates and gating than GLA variants while retaining their computational advantages. On language modelling tasks, KLA matches or outperforms modern SSMs and GLAs across representative discrete token-manipulation and state-tracking benchmarks.

Bayesian Optimisation (BO) refers to a class of methods for global optimisation of a function f which is only accessible via point evaluations. It is typically used in settings where f is expensive to evaluate. A common use case for BO in machine learning is model selection, where it is not possible to analytically model the generalisation performance of a statistical model, and we resort to noisy and expensive training and validation procedures to choose the best model. Conventional BO methods have focused on Euclidean and categorical domains, which, in the context of model selection, only permits tuning scalar hyper-parameters of machine learning algorithms. However, with the surge of interest in deep learning, there is an increasing demand to tune neural network architectures. In this work, we develop NASBOT, a Gaussian process based BO framework for neural architecture search. To accomplish this, we develop a distance metric in the space of neural network architectures which can be computed efficiently via an optimal transport program. This distance might be of independent interest to the deep learning community as it may find applications outside of BO. We demonstrate that NASBOT outperforms other alternatives for architecture search in several cross validation based model selection tasks on multi-layer perceptrons and convolutional neural networks.

Despite a century of empirical memory research, existing AI agent memory systems rely on system-engineering metaphors (virtual-memory paging, flat LLM storage, Zettelkasten notes), none integrating principles of consolidation, forgetting, and reconsolidation. We present ZenBrain, a multi-layer memory architecture integrating fifteen neuroscience models. It implements seven memory layers (working, short-term, episodic, semantic, procedural, core, cross-context) orchestrated by nine foundational algorithms (Two-Factor Synaptic Model, vmPFC-coupled FSRS, Simulation-Selection sleep, Bayesian confidence, and five more) plus six new Predictive Memory Architecture (PMA) components: a four-channel NeuromodulatorEngine, prediction-error-gated ReconsolidationEngine, TripleCopyMemory with divergent decay, four-dimensional PriorityMap with amygdala fast-path, StabilityProtector (NogoA/HDAC3 analogue), and MetacognitiveMonitor for bias detection. The 15-algorithm ablation reveals a cooperative survival network: under stress, 9 of 15 algorithms become individually critical (delta-Q up to -93.7%, Wilcoxon, 10 seeds, alpha=0.005). Simulation-Selection sleep achieves 37% stability improvement (p<0.005) with 47.4% storage reduction. TripleCopyMemory retains S(t)=0.912 at 30 days; PriorityMap reaches NDCG@10=0.997. Multi-layer routing beats a flat single-layer baseline by 20.7% F1 on LoCoMo (p<0.005) and 19.5% on MemoryArena (p=0.015). On LongMemEval-500, ZenBrain holds the highest mean rank on all 12 system-judge cells (4 systems x 3 LLM judges), three-judge mean J=0.545 vs letta=0.485, a-mem=0.414, mem0=0.394; all 9 pair-wise contrasts clear Bonferroni (alpha=0.05/18, min p=6.2e-31, d in [0.18, 0.52]). Under LongMemEval's binary judge, ZenBrain reaches 91.3% of oracle accuracy at 1/106th the per-query token budget. Open-source with 11,589 automated test cases.

We present SuperLocalMemory, a local-first memory system for multi-agent AI that defends against OWASP ASI06 memory poisoning through architectural isolation and Bayesian trust scoring, while personalizing retrieval through adaptive learning-to-rank -- all without cloud dependencies or LLM inference calls. As AI agents increasingly rely on persistent memory, cloud-based memory systems create centralized attack surfaces where poisoned memories propagate across sessions and users -- a threat demonstrated in documented attacks against production systems. Our architecture combines SQLite-backed storage with FTS5 full-text search, Leiden-based knowledge graph clustering, an event-driven coordination layer with per-agent provenance, and an adaptive re-ranking framework that learns user preferences through three-layer behavioral analysis (cross-project technology preferences, project context detection, and workflow pattern mining). Evaluation across seven benchmark dimensions demonstrates 10.6ms median search latency, zero concurrency errors under 10 simultaneous agents, trust separation (gap =0.90) with 72% trust degradation for sleeper attacks, and 104% improvement in NDCG@5 when adaptive re-ranking is enabled. Behavioral data is isolated in a separate database with GDPR Article 17 erasure support. SuperLocalMemory is open-source (MIT) and integrates with 17+ development tools via Model Context Protocol.

The choice of initial noise significantly affects the quality and prompt alignment of video diffusion models, where different noise seeds for the same prompt can lead to drastically different generations. While recent methods rely on externally designed priors such as frequency filters or inter-frame smoothing, they often overlook internal model signals that indicate which noise seeds are inherently preferable. To address this, we propose ANSE (Active Noise Selection for Generation), a model-aware framework that selects high-quality noise seeds by quantifying attention-based uncertainty. At its core is BANSA (Bayesian Active Noise Selection via Attention), an acquisition function that measures entropy disagreement across multiple stochastic attention samples to estimate model confidence and consistency. For efficient inference-time deployment, we introduce a Bernoulli-masked approximation of BANSA that enables score estimation using a single diffusion step and a subset of attention layers. Experiments on CogVideoX-2B and 5B demonstrate that ANSE improves video quality and temporal coherence with only an 8% and 13% increase in inference time, respectively, providing a principled and generalizable approach to noise selection in video diffusion. See our project page: https://anse-project.github.io/anse-project/

Deep Neural Networks (DNNs) are powerful tools for various computer vision tasks, yet they often struggle with reliable uncertainty quantification - a critical requirement for real-world applications. Bayesian Neural Networks (BNN) are equipped for uncertainty estimation but cannot scale to large DNNs that are highly unstable to train. To address this challenge, we introduce the Adaptable Bayesian Neural Network (ABNN), a simple and scalable strategy to seamlessly transform DNNs into BNNs in a post-hoc manner with minimal computational and training overheads. ABNN preserves the main predictive properties of DNNs while enhancing their uncertainty quantification abilities through simple BNN adaptation layers (attached to normalization layers) and a few fine-tuning steps on pre-trained models. We conduct extensive experiments across multiple datasets for image classification and semantic segmentation tasks, and our results demonstrate that ABNN achieves state-of-the-art performance without the computational budget typically associated with ensemble methods.

Diffusion models have impressive image generation capability, but low-quality generations still exist, and their identification remains challenging due to the lack of a proper sample-wise metric. To address this, we propose BayesDiff, a pixel-wise uncertainty estimator for generations from diffusion models based on Bayesian inference. In particular, we derive a novel uncertainty iteration principle to characterize the uncertainty dynamics in diffusion, and leverage the last-layer Laplace approximation for efficient Bayesian inference. The estimated pixel-wise uncertainty can not only be aggregated into a sample-wise metric to filter out low-fidelity images but also aids in augmenting successful generations and rectifying artifacts in failed generations in text-to-image tasks. Extensive experiments demonstrate the efficacy of BayesDiff and its promise for practical applications.

Expert problem-solving is driven by powerful languages for thinking about problems and their solutions. Acquiring expertise means learning these languages -- systems of concepts, alongside the skills to use them. We present DreamCoder, a system that learns to solve problems by writing programs. It builds expertise by creating programming languages for expressing domain concepts, together with neural networks to guide the search for programs within these languages. A ``wake-sleep'' learning algorithm alternately extends the language with new symbolic abstractions and trains the neural network on imagined and replayed problems. DreamCoder solves both classic inductive programming tasks and creative tasks such as drawing pictures and building scenes. It rediscovers the basics of modern functional programming, vector algebra and classical physics, including Newton's and Coulomb's laws. Concepts are built compositionally from those learned earlier, yielding multi-layered symbolic representations that are interpretable and transferrable to new tasks, while still growing scalably and flexibly with experience.

Bayesian neural learning feature a rigorous approach to estimation and uncertainty quantification via the posterior distribution of weights that represent knowledge of the neural network. This not only provides point estimates of optimal set of weights but also the ability to quantify uncertainty in decision making using the posterior distribution. Markov chain Monte Carlo (MCMC) techniques are typically used to obtain sample-based estimates of the posterior distribution. However, these techniques face challenges in convergence and scalability, particularly in settings with large datasets and network architectures. This paper address these challenges in two ways. First, parallel tempering is used used to explore multiple modes of the posterior distribution and implemented in multi-core computing architecture. Second, we make within-chain sampling schemes more efficient by using Langevin gradient information in forming Metropolis-Hastings proposal distributions. We demonstrate the techniques using time series prediction and pattern classification applications. The results show that the method not only improves the computational time, but provides better prediction or decision making capabilities when compared to related methods.

We propose a novel hierarchical Bayesian model for learning with a large (possibly infinite) number of tasks/episodes, which suits well the few-shot meta learning problem. We consider episode-wise random variables to model episode-specific target generative processes, where these local random variables are governed by a higher-level global random variate. The global variable helps memorize the important information from historic episodes while controlling how much the model needs to be adapted to new episodes in a principled Bayesian manner. Within our model framework, the prediction on a novel episode/task can be seen as a Bayesian inference problem. However, a main obstacle in learning with a large/infinite number of local random variables in online nature, is that one is not allowed to store the posterior distribution of the current local random variable for frequent future updates, typical in conventional variational inference. We need to be able to treat each local variable as a one-time iterate in the optimization. We propose a Normal-Inverse-Wishart model, for which we show that this one-time iterate optimization becomes feasible due to the approximate closed-form solutions for the local posterior distributions. The resulting algorithm is more attractive than the MAML in that it is not required to maintain computational graphs for the whole gradient optimization steps per episode. Our approach is also different from existing Bayesian meta learning methods in that unlike dealing with a single random variable for the whole episodes, our approach has a hierarchical structure that allows one-time episodic optimization, desirable for principled Bayesian learning with many/infinite tasks. The code is available at https://github.com/minyoungkim21/niwmeta.

Inspired by the foundational works by Spivak and Fong and Cruttwell et al., we introduce a categorical framework to formalize Bayesian inference and learning. The two key ideas at play here are the notions of Bayesian inversions and the functor GL as constructed by Cruttwell et al.. In this context, we find that Bayesian learning is the simplest case of the learning paradigm. We then obtain categorical formulations of batch and sequential Bayes updates while also verifying that the two coincide in a specific example.

Sequential Bayesian inference can be used for continual learning to prevent catastrophic forgetting of past tasks and provide an informative prior when learning new tasks. We revisit sequential Bayesian inference and test whether having access to the true posterior is guaranteed to prevent catastrophic forgetting in Bayesian neural networks. To do this we perform sequential Bayesian inference using Hamiltonian Monte Carlo. We propagate the posterior as a prior for new tasks by fitting a density estimator on Hamiltonian Monte Carlo samples. We find that this approach fails to prevent catastrophic forgetting demonstrating the difficulty in performing sequential Bayesian inference in neural networks. From there we study simple analytical examples of sequential Bayesian inference and CL and highlight the issue of model misspecification which can lead to sub-optimal continual learning performance despite exact inference. Furthermore, we discuss how task data imbalances can cause forgetting. From these limitations, we argue that we need probabilistic models of the continual learning generative process rather than relying on sequential Bayesian inference over Bayesian neural network weights. In this vein, we also propose a simple baseline called Prototypical Bayesian Continual Learning, which is competitive with state-of-the-art Bayesian continual learning methods on class incremental continual learning vision benchmarks.

In many applications of LLMs, natural language responses often have an underlying structure such as representing discrete labels, numerical values, or graphs. Yet, existing decoding and uncertainty estimation methods operate only in language space and largely disregard structural information. We address this by modeling LLM outputs directly in a task-dependent latent structure. By equipping this structure with a dissimilarity measure, we can compute Bayes-optimal responses. These are not selected from sampled generations but are newly synthesized by combining individual responses in the latent space. Across different tasks, Bayes-optimal responses consistently outperform standard decoding methods like beam search. Moreover, quantifying uncertainty via the induced Bayesian risk captures variations in terms of the latent structure and improves alignment with output quality and correctness. Our decision-theoretic framework is applicable to any problem that admits a latent response structure and enables reliable task-aware LLM predictions.

We generalise an existing construction of Bayesian Lenses to admit lenses between pairs of objects where the backwards object is dependent on states on the forwards object (interpreted as probability distributions). This gives a natural setting for studying stochastic maps with Bayesian inverses restricted to the points supported by a given prior. In order to state this formally we develop a proposed definition by Fritz of a support object in a Markov category and show that these give rise to a section into the category of dependent Bayesian lenses encoding a more canonical notion of Bayesian inversion.

We consider the problem of performing Bayesian inference in probabilistic models where observations are accompanied by uncertainty, referred to as "uncertain evidence." We explore how to interpret uncertain evidence, and by extension the importance of proper interpretation as it pertains to inference about latent variables. We consider a recently-proposed method "distributional evidence" as well as revisit two older methods: Jeffrey's rule and virtual evidence. We devise guidelines on how to account for uncertain evidence and we provide new insights, particularly regarding consistency. To showcase the impact of different interpretations of the same uncertain evidence, we carry out experiments in which one interpretation is defined as "correct." We then compare inference results from each different interpretation illustrating the importance of careful consideration of uncertain evidence.

High-quality calibrated uncertainty estimates are crucial for numerous real-world applications, especially for deep learning-based deployed ML systems. While Bayesian deep learning techniques allow uncertainty estimation, training them with large-scale datasets is an expensive process that does not always yield models competitive with non-Bayesian counterparts. Moreover, many of the high-performing deep learning models that are already trained and deployed are non-Bayesian in nature and do not provide uncertainty estimates. To address these issues, we propose BayesCap that learns a Bayesian identity mapping for the frozen model, allowing uncertainty estimation. BayesCap is a memory-efficient method that can be trained on a small fraction of the original dataset, enhancing pretrained non-Bayesian computer vision models by providing calibrated uncertainty estimates for the predictions without (i) hampering the performance of the model and (ii) the need for expensive retraining the model from scratch. The proposed method is agnostic to various architectures and tasks. We show the efficacy of our method on a wide variety of tasks with a diverse set of architectures, including image super-resolution, deblurring, inpainting, and crucial application such as medical image translation. Moreover, we apply the derived uncertainty estimates to detect out-of-distribution samples in critical scenarios like depth estimation in autonomous driving. Code is available at https://github.com/ExplainableML/BayesCap.

Transfer learning enables solving a specific task having limited data by using the pre-trained deep networks trained on large-scale datasets. Typically, while transferring the learned knowledge from source task to the target task, the last few layers are fine-tuned (re-trained) over the target dataset. However, these layers are originally designed for the source task that might not be suitable for the target task. In this paper, we introduce a mechanism for automatically tuning the Convolutional Neural Networks (CNN) for improved transfer learning. The pre-trained CNN layers are tuned with the knowledge from target data using Bayesian Optimization. First, we train the final layer of the base CNN model by replacing the number of neurons in the softmax layer with the number of classes involved in the target task. Next, the pre-trained CNN is tuned automatically by observing the classification performance on the validation data (greedy criteria). To evaluate the performance of the proposed method, experiments are conducted on three benchmark datasets, e.g., CalTech-101, CalTech-256, and Stanford Dogs. The classification results obtained through the proposed AutoTune method outperforms the standard baseline transfer learning methods over the three datasets by achieving 95.92%, 86.54%, and 84.67% accuracy over CalTech-101, CalTech-256, and Stanford Dogs, respectively. The experimental results obtained in this study depict that tuning of the pre-trained CNN layers with the knowledge from the target dataset confesses better transfer learning ability. The source codes are available at https://github.com/JekyllAndHyde8999/AutoTune_CNN_TransferLearning.

Contrastively trained encoders have recently been proven to invert the data-generating process: they encode each input, e.g., an image, into the true latent vector that generated the image (Zimmermann et al., 2021). However, real-world observations often have inherent ambiguities. For instance, images may be blurred or only show a 2D view of a 3D object, so multiple latents could have generated them. This makes the true posterior for the latent vector probabilistic with heteroscedastic uncertainty. In this setup, we extend the common InfoNCE objective and encoders to predict latent distributions instead of points. We prove that these distributions recover the correct posteriors of the data-generating process, including its level of aleatoric uncertainty, up to a rotation of the latent space. In addition to providing calibrated uncertainty estimates, these posteriors allow the computation of credible intervals in image retrieval. They comprise images with the same latent as a given query, subject to its uncertainty. Code is available at https://github.com/mkirchhof/Probabilistic_Contrastive_Learning

Vision-language models (VLMs), such as CLIP and SigLIP, have found remarkable success in classification, retrieval, and generative tasks. For this, VLMs deterministically map images and text descriptions to a joint latent space in which their similarity is assessed using the cosine similarity. However, a deterministic mapping of inputs fails to capture uncertainties over concepts arising from domain shifts when used in downstream tasks. In this work, we propose post-hoc uncertainty estimation in VLMs that does not require additional training. Our method leverages a Bayesian posterior approximation over the last layers in VLMs and analytically quantifies uncertainties over cosine similarities. We demonstrate its effectiveness for uncertainty quantification and support set selection in active learning. Compared to baselines, we obtain improved and well-calibrated predictive uncertainties, interpretable uncertainty estimates, and sample-efficient active learning. Our results show promise for safety-critical applications of large-scale models.

The rise of large language models (LLMs) has significantly advanced various natural language processing (NLP) tasks. However, the resource demands of these models pose substantial challenges. Structured pruning is an effective approach to reducing model size, but it often results in significant accuracy degradation, necessitating parameter updates to adapt. Unfortunately, such fine-tuning requires substantial memory, which limits its applicability. To address these challenges, we introduce quantization into the structured pruning framework to reduce memory consumption during both fine-tuning and inference. However, the combined errors from pruning and quantization increase the difficulty of fine-tuning, requiring a more refined quantization scheme. To this end, we propose QPruner, a novel framework that employs structured pruning to reduce model size, followed by a layer-wise mixed-precision quantization scheme. Quantization precisions are assigned to each layer based on their importance to the target task, and Bayesian optimization is employed to refine precision allocation strategies, ensuring a balance between model accuracy and memory efficiency. Extensive experiments on benchmark datasets demonstrate that QPruner significantly outperforms existing methods in memory savings while maintaining or improving model performance.

In variational inference, the benefits of Bayesian models rely on accurately capturing the true posterior distribution. We propose using neural samplers that specify implicit distributions, which are well-suited for approximating complex multimodal and correlated posteriors in high-dimensional spaces. Our approach introduces novel bounds for approximate inference using implicit distributions by locally linearising the neural sampler. This is distinct from existing methods that rely on additional discriminator networks and unstable adversarial objectives. Furthermore, we present a new sampler architecture that, for the first time, enables implicit distributions over tens of millions of latent variables, addressing computational concerns by using differentiable numerical approximations. We empirically show that our method is capable of recovering correlations across layers in large Bayesian neural networks, a property that is crucial for a network's performance but notoriously challenging to achieve. To the best of our knowledge, no other method has been shown to accomplish this task for such large models. Through experiments in downstream tasks, we demonstrate that our expressive posteriors outperform state-of-the-art uncertainty quantification methods, validating the effectiveness of our training algorithm and the quality of the learned implicit approximation.

The distribution of the weights of modern deep neural networks (DNNs) - crucial for uncertainty quantification and robustness - is an eminently complex object due to its extremely high dimensionality. This paper proposes one of the first large-scale explorations of the posterior distribution of deep Bayesian Neural Networks (BNNs), expanding its study to real-world vision tasks and architectures. Specifically, we investigate the optimal approach for approximating the posterior, analyze the connection between posterior quality and uncertainty quantification, delve into the impact of modes on the posterior, and explore methods for visualizing the posterior. Moreover, we uncover weight-space symmetries as a critical aspect for understanding the posterior. To this extent, we develop an in-depth assessment of the impact of both permutation and scaling symmetries that tend to obfuscate the Bayesian posterior. While the first type of transformation is known for duplicating modes, we explore the relationship between the latter and L2 regularization, challenging previous misconceptions. Finally, to help the community improve our understanding of the Bayesian posterior, we will shortly release the first large-scale checkpoint dataset, including thousands of real-world models and our codes.

This paper develops a framework to predict toxic trades that a broker receives from her clients. Toxic trades are predicted with a novel online learning Bayesian method which we call the projection-based unification of last-layer and subspace estimation (PULSE). PULSE is a fast and statistically-efficient Bayesian procedure for online training of neural networks. We employ a proprietary dataset of foreign exchange transactions to test our methodology. Neural networks trained with PULSE outperform standard machine learning and statistical methods when predicting if a trade will be toxic; the benchmark methods are logistic regression, random forests, and a recursively-updated maximum-likelihood estimator. We devise a strategy for the broker who uses toxicity predictions to internalise or to externalise each trade received from her clients. Our methodology can be implemented in real-time because it takes less than one millisecond to update parameters and make a prediction. Compared with the benchmarks, online learning of a neural network with PULSE attains the highest PnL and avoids the most losses by externalising toxic trades.

Large language models(LLMs) excel at text generation and knowledge question-answering tasks, but they are prone to generating hallucinated content, severely limiting their application in high-risk domains. Current hallucination detection methods based on uncertainty estimation and external knowledge retrieval suffer from the limitation that they still produce erroneous content at high confidence levels and rely heavily on retrieval efficiency and knowledge coverage. In contrast, probe methods that leverage the model's hidden-layer states offer real-time and lightweight advantages. However, traditional linear probes struggle to capture nonlinear structures in deep semantic spaces.To overcome these limitations, we propose a neural network-based framework for token-level hallucination detection. By freezing language model parameters, we employ lightweight MLP probes to perform nonlinear modeling of high-level hidden states. A multi-objective joint loss function is designed to enhance detection stability and semantic disambiguity. Additionally, we establish a layer position-probe performance response model, using Bayesian optimization to automatically search for optimal probe insertion layers and achieve superior training results.Experimental results on LongFact, HealthBench, and TriviaQA demonstrate that MLP probes significantly outperform state-of-the-art methods in accuracy, recall, and detection capability under low false-positive conditions.

Even though active learning forms an important pillar of machine learning, deep learning tools are not prevalent within it. Deep learning poses several difficulties when used in an active learning setting. First, active learning (AL) methods generally rely on being able to learn and update models from small amounts of data. Recent advances in deep learning, on the other hand, are notorious for their dependence on large amounts of data. Second, many AL acquisition functions rely on model uncertainty, yet deep learning methods rarely represent such model uncertainty. In this paper we combine recent advances in Bayesian deep learning into the active learning framework in a practical way. We develop an active learning framework for high dimensional data, a task which has been extremely challenging so far, with very sparse existing literature. Taking advantage of specialised models such as Bayesian convolutional neural networks, we demonstrate our active learning techniques with image data, obtaining a significant improvement on existing active learning approaches. We demonstrate this on both the MNIST dataset, as well as for skin cancer diagnosis from lesion images (ISIC2016 task).

Bayes' rule tells us how to invert a causal process in order to update our beliefs in light of new evidence. If the process is believed to have a complex compositional structure, we may observe that the inversion of the whole can be computed piecewise in terms of the component processes. We study the structure of this compositional rule, noting that it relates to the lens pattern in functional programming. Working in a suitably general axiomatic presentation of a category of Markov kernels, we see how we can think of Bayesian inversion as a particular instance of a state-dependent morphism in a fibred category. We discuss the compositional nature of this, formulated as a functor on the underlying category and explore how this can used for a more type-driven approach to statistical inference.

Prevailing Multimodal Large Language Models (MLLMs) encode the input image(s) as vision tokens and feed them into the language backbone, similar to how Large Language Models (LLMs) process the text tokens. However, the number of vision tokens increases quadratically as the image resolutions, leading to huge computational costs. In this paper, we consider improving MLLM's efficiency from two scenarios, (I) Reducing computational cost without degrading the performance. (II) Improving the performance with given budgets. We start with our main finding that the ranking of each vision token sorted by attention scores is similar in each layer except the first layer. Based on it, we assume that the number of essential top vision tokens does not increase along layers. Accordingly, for Scenario I, we propose a greedy search algorithm (G-Search) to find the least number of vision tokens to keep at each layer from the shallow to the deep. Interestingly, G-Search is able to reach the optimal reduction strategy based on our assumption. For Scenario II, based on the reduction strategy from G-Search, we design a parametric sigmoid function (P-Sigmoid) to guide the reduction at each layer of the MLLM, whose parameters are optimized by Bayesian Optimization. Extensive experiments demonstrate that our approach can significantly accelerate those popular MLLMs, e.g. LLaVA, and InternVL2 models, by more than 2 times without performance drops. Our approach also far outperforms other token reduction methods when budgets are limited, achieving a better trade-off between efficiency and effectiveness.

We present Qualixar OS, the first application-layer operating system for universal AI agent orchestration. Unlike kernel-level approaches (AIOS) or single-framework tools (AutoGen, CrewAI), Qualixar OS provides a complete runtime for heterogeneous multi-agent systems spanning 10 LLM providers, 8+ agent frameworks, and 7 transports. We contribute: (1) execution semantics for 12 multi-agent topologies including grid, forest, mesh, and maker patterns; (2) Forge, an LLM-driven team design engine with historical strategy memory; (3) three-layer model routing combining Q-learning, five strategies, and Bayesian POMDP with dynamic multi-provider discovery; (4) a consensus-based judge pipeline with Goodhart detection, JSD drift monitoring, and alignment trilemma navigation; (5) four-layer content attribution with HMAC signing and steganographic watermarks; (6) universal compatibility via the Claw Bridge supporting MCP and A2A protocols with a 25-command Universal Command Protocol; (7) a 24-tab production dashboard with visual workflow builder and skill marketplace. Qualixar OS is validated by 2,821 test cases across 217 event types and 8 quality modules. On a custom 20-task evaluation suite, the system achieves 100% accuracy at a mean cost of $0.000039 per task. Source-available under the Elastic License 2.0.

While Bayesian inference provides a principled framework for reasoning under uncertainty, its widespread adoption is limited by the intractability of exact posterior computation, necessitating the use of approximate inference. However, existing methods are often computationally expensive, or demand costly retraining when priors change, limiting their utility, particularly in sequential inference problems such as real-time sensor fusion. To address these challenges, we introduce the Distribution Transformer -- a novel architecture that can learn arbitrary distribution-to-distribution mappings. Our method can be trained to map a prior to the corresponding posterior, conditioned on some dataset -- thus performing approximate Bayesian inference. Our novel architecture represents a prior distribution as a (universally-approximating) Gaussian Mixture Model (GMM), and transforms it into a GMM representation of the posterior. The components of the GMM attend to each other via self-attention, and to the datapoints via cross-attention. We demonstrate that Distribution Transformers both maintain flexibility to vary the prior, and significantly reduces computation times-from minutes to milliseconds-while achieving log-likelihood performance on par with or superior to existing approximate inference methods across tasks such as sequential inference, quantum system parameter inference, and Gaussian Process predictive posterior inference with hyperpriors.

Deep learning tools have gained tremendous attention in applied machine learning. However such tools for regression and classification do not capture model uncertainty. In comparison, Bayesian models offer a mathematically grounded framework to reason about model uncertainty, but usually come with a prohibitive computational cost. In this paper we develop a new theoretical framework casting dropout training in deep neural networks (NNs) as approximate Bayesian inference in deep Gaussian processes. A direct result of this theory gives us tools to model uncertainty with dropout NNs -- extracting information from existing models that has been thrown away so far. This mitigates the problem of representing uncertainty in deep learning without sacrificing either computational complexity or test accuracy. We perform an extensive study of the properties of dropout's uncertainty. Various network architectures and non-linearities are assessed on tasks of regression and classification, using MNIST as an example. We show a considerable improvement in predictive log-likelihood and RMSE compared to existing state-of-the-art methods, and finish by using dropout's uncertainty in deep reinforcement learning.

An obstacle to artificial general intelligence is set by continual learning of multiple tasks of different nature. Recently, various heuristic tricks, both from machine learning and from neuroscience angles, were proposed, but they lack a unified theory ground. Here, we focus on continual learning in single-layered and multi-layered neural networks of binary weights. A variational Bayesian learning setting is thus proposed, where the neural networks are trained in a field-space, rather than gradient-ill-defined discrete-weight space, and furthermore, weight uncertainty is naturally incorporated, and modulates synaptic resources among tasks. From a physics perspective, we translate the variational continual learning into Franz-Parisi thermodynamic potential framework, where previous task knowledge acts as a prior and a reference as well. We thus interpret the continual learning of the binary perceptron in a teacher-student setting as a Franz-Parisi potential computation. The learning performance can then be analytically studied with mean-field order parameters, whose predictions coincide with numerical experiments using stochastic gradient descent methods. Based on the variational principle and Gaussian field approximation of internal preactivations in hidden layers, we also derive the learning algorithm considering weight uncertainty, which solves the continual learning with binary weights using multi-layered neural networks, and performs better than the currently available metaplasticity algorithm. Our proposed principled frameworks also connect to elastic weight consolidation, weight-uncertainty modulated learning, and neuroscience inspired metaplasticity, providing a theory-grounded method for the real-world multi-task learning with deep networks.

Uncertainty quantification is essential when dealing with ill-conditioned inverse problems due to the inherent nonuniqueness of the solution. Bayesian approaches allow us to determine how likely an estimation of the unknown parameters is via formulating the posterior distribution. Unfortunately, it is often not possible to formulate a prior distribution that precisely encodes our prior knowledge about the unknown. Furthermore, adherence to handcrafted priors may greatly bias the outcome of the Bayesian analysis. To address this issue, we propose to use the functional form of a randomly initialized convolutional neural network as an implicit structured prior, which is shown to promote natural images and excludes images with unnatural noise. In order to incorporate the model uncertainty into the final estimate, we sample the posterior distribution using stochastic gradient Langevin dynamics and perform Bayesian model averaging on the obtained samples. Our synthetic numerical experiment verifies that deep priors combined with Bayesian model averaging are able to partially circumvent imaging artifacts and reduce the risk of overfitting in the presence of extreme noise. Finally, we present pointwise variance of the estimates as a measure of uncertainty, which coincides with regions that are more difficult to image.

The Bayesian treatment of neural networks dictates that a prior distribution is specified over their weight and bias parameters. This poses a challenge because modern neural networks are characterized by a large number of parameters, and the choice of these priors has an uncontrolled effect on the induced functional prior, which is the distribution of the functions obtained by sampling the parameters from their prior distribution. We argue that this is a hugely limiting aspect of Bayesian deep learning, and this work tackles this limitation in a practical and effective way. Our proposal is to reason in terms of functional priors, which are easier to elicit, and to "tune" the priors of neural network parameters in a way that they reflect such functional priors. Gaussian processes offer a rigorous framework to define prior distributions over functions, and we propose a novel and robust framework to match their prior with the functional prior of neural networks based on the minimization of their Wasserstein distance. We provide vast experimental evidence that coupling these priors with scalable Markov chain Monte Carlo sampling offers systematically large performance improvements over alternative choices of priors and state-of-the-art approximate Bayesian deep learning approaches. We consider this work a considerable step in the direction of making the long-standing challenge of carrying out a fully Bayesian treatment of neural networks, including convolutional neural networks, a concrete possibility.

Combining several (sample approximations of) distributions, which we term sub-posteriors, into a single distribution proportional to their product, is a common challenge. Occurring, for instance, in distributed 'big data' problems, or when working under multi-party privacy constraints. Many existing approaches resort to approximating the individual sub-posteriors for practical necessity, then find either an analytical approximation or sample approximation of the resulting (product-pooled) posterior. The quality of the posterior approximation for these approaches is poor when the sub-posteriors fall out-with a narrow range of distributional form, such as being approximately Gaussian. Recently, a Fusion approach has been proposed which finds an exact Monte Carlo approximation of the posterior, circumventing the drawbacks of approximate approaches. Unfortunately, existing Fusion approaches have a number of computational limitations, particularly when unifying a large number of sub-posteriors. In this paper, we generalise the theory underpinning existing Fusion approaches, and embed the resulting methodology within a recursive divide-and-conquer sequential Monte Carlo paradigm. This ultimately leads to a competitive Fusion approach, which is robust to increasing numbers of sub-posteriors.

Most applications of machine learning to classification assume a closed set of balanced classes. This is at odds with the real world, where class occurrence statistics often follow a long-tailed power-law distribution and it is unlikely that all classes are seen in a single sample. Nonparametric Bayesian models naturally capture this phenomenon, but have significant practical barriers to widespread adoption, namely implementation complexity and computational inefficiency. To address this, we present a method for extracting the inductive bias from a nonparametric Bayesian model and transferring it to an artificial neural network. By simulating data with a nonparametric Bayesian prior, we can metalearn a sequence model that performs inference over an unlimited set of classes. After training, this "neural circuit" has distilled the corresponding inductive bias and can successfully perform sequential inference over an open set of classes. Our experimental results show that the metalearned neural circuit achieves comparable or better performance than particle filter-based methods for inference in these models while being faster and simpler to use than methods that explicitly incorporate Bayesian nonparametric inference.

Currently, it is hard to reap the benefits of deep learning for Bayesian methods, which allow the explicit specification of prior knowledge and accurately capture model uncertainty. We present Prior-Data Fitted Networks (PFNs). PFNs leverage large-scale machine learning techniques to approximate a large set of posteriors. The only requirement for PFNs to work is the ability to sample from a prior distribution over supervised learning tasks (or functions). Our method restates the objective of posterior approximation as a supervised classification problem with a set-valued input: it repeatedly draws a task (or function) from the prior, draws a set of data points and their labels from it, masks one of the labels and learns to make probabilistic predictions for it based on the set-valued input of the rest of the data points. Presented with a set of samples from a new supervised learning task as input, PFNs make probabilistic predictions for arbitrary other data points in a single forward propagation, having learned to approximate Bayesian inference. We demonstrate that PFNs can near-perfectly mimic Gaussian processes and also enable efficient Bayesian inference for intractable problems, with over 200-fold speedups in multiple setups compared to current methods. We obtain strong results in very diverse areas such as Gaussian process regression, Bayesian neural networks, classification for small tabular data sets, and few-shot image classification, demonstrating the generality of PFNs. Code and trained PFNs are released at https://github.com/automl/TransformersCanDoBayesianInference.

We present the Bayesian Linguistic Forecaster (BLF), an agentic system for binary forecasting that achieves state-of-the-art performance on the ForecastBench benchmark. The system is built on three ideas. (1) Linguistic belief state: a semi-structured representation combining numerical probability estimates with natural-language evidence summaries, updated by the LLM at each step of an iterative tool-use loop. This contrasts with the common approach of appending all retrieved evidence to an ever-growing, unstructured context. (2) Hierarchical multi-trial aggregation: running K independent trials and combining them using logit-space averaging shrinkage with a data-dependent prior. (3) Hierarchical calibration: Platt scaling with a hierarchical prior, which avoids over-shrinking extreme predictions for sources with skewed base rates. On 400 questions from the ForecastBench leaderboard, BLF outperforms all the top public methods, including Cassi, GPT-5, Grok~4.20, and Foresight-32B. Careful ablation studies, using mixed effects analysis to control for question variability (which accounts for 62\% of the variance in performance), reveals that all 3 components contribute to the overall gains, but some components matter more than others, depending on the base LLM, and the setting (e.g.\ with or without a crowd prior). All our experiments are based on a robust back-testing framework which we develop, which has a leakage rate below 1.5\%, and may be of independent interest.

There is a strong link between the general concept of intelligence and the ability to collect and use information. The theory of Bayes-adaptive exploration offers an attractive optimality framework for training machines to perform complex information gathering tasks. However, the computational complexity of the resulting optimal control problem has limited the diffusion of the theory to mainstream deep AI research. In this paper we exploit the inherent mathematical structure of Bayes-adaptive problems in order to dramatically simplify the problem by making the reward structure denser while simultaneously decoupling the learning of exploitation and exploration policies. The key to this simplification comes from the novel concept of cross-value (i.e. the value of being in an environment while acting optimally according to another), which we use to quantify the value of currently available information. This results in a new denser reward structure that "cashes in" all future rewards that can be predicted from the current information state. In a set of experiments we show that the approach makes it possible to learn challenging information gathering tasks without the use of shaping and heuristic bonuses in situations where the standard RL algorithms fail.

In-context learning enables transformers to adapt to new tasks from a few examples at inference time, while grokking highlights that this generalization can emerge abruptly only after prolonged training. We study task generalization and grokking in in-context learning using a Bayesian perspective, asking what enables the delayed transition from memorization to generalization. Concretely, we consider modular arithmetic tasks in which a transformer must infer a latent linear function solely from in-context examples and analyze how predictive uncertainty evolves during training. We combine approximate Bayesian techniques to estimate the posterior distribution and we study how uncertainty behaves across training and under changes in task diversity, context length, and context noise. We find that epistemic uncertainty collapses sharply when the model groks, making uncertainty a practical label-free diagnostic of generalization in transformers. Additionally, we provide theoretical support with a simplified Bayesian linear model, showing that asymptotically both delayed generalization and uncertainty peaks arise from the same underlying spectral mechanism, which links grokking time to uncertainty dynamics.

Combined electric power system and High-Altitude Electromagnetic Pulse (HEMP) models are being developed to determine the effect of a HEMP on the US power grid. The work relies primarily on deterministic methods; however, it is computationally untenable to evaluate the E1 HEMP response of large numbers of grid components distributed across a large interconnection. Further, the deterministic assessment of these components' failures are largely unachievable. E1 HEMP laboratory testing of the components is accomplished, but is expensive, leaving few data points to construct failure models of grid components exposed to E1 HEMP. The use of Bayesian priors, developed using the subject matter expertise, combined with the minimal test data in a Bayesian inference process, provides the basis for the development of more robust and cost-effective statistical component failure models. These can be used with minimal computational burden in a simulation environment such as sampling of Cumulative Distribution Functions (CDFs).

There are two major types of uncertainty one can model. Aleatoric uncertainty captures noise inherent in the observations. On the other hand, epistemic uncertainty accounts for uncertainty in the model -- uncertainty which can be explained away given enough data. Traditionally it has been difficult to model epistemic uncertainty in computer vision, but with new Bayesian deep learning tools this is now possible. We study the benefits of modeling epistemic vs. aleatoric uncertainty in Bayesian deep learning models for vision tasks. For this we present a Bayesian deep learning framework combining input-dependent aleatoric uncertainty together with epistemic uncertainty. We study models under the framework with per-pixel semantic segmentation and depth regression tasks. Further, our explicit uncertainty formulation leads to new loss functions for these tasks, which can be interpreted as learned attenuation. This makes the loss more robust to noisy data, also giving new state-of-the-art results on segmentation and depth regression benchmarks.

We study adaptive querying for learning user-dependent quantities of interest, such as responses to held-out items and psychometric indicators, within tight question budgets. Classical Bayesian design and computerized adaptive testing typically rely on restrictive parametric assumptions or expensive posterior approximations, limiting their use in heterogeneous, high-dimensional, and cold-start settings. We introduce a persona-induced latent variable model that represents a user's state through membership in a finite dictionary of AI personas, each offering response distributions produced by a large language model. This yields expressive priors with closed-form posterior updates and efficient finite-mixture predictions, enabling scalable Bayesian design for sequential item selection. Experiments on synthetic data and WorldValuesBench demonstrate that persona-based posteriors deliver accurate probabilistic predictions and an interpretable adaptive elicitation pipeline.

Macroeconomic data is characterized by a limited number of observations (small T), many time series (big K) but also by featuring temporal dependence. Neural networks, by contrast, are designed for datasets with millions of observations and covariates. In this paper, we develop Bayesian neural networks (BNNs) that are well-suited for handling datasets commonly used for macroeconomic analysis in policy institutions. Our approach avoids extensive specification searches through a novel mixture specification for the activation function that appropriately selects the form of nonlinearities. Shrinkage priors are used to prune the network and force irrelevant neurons to zero. To cope with heteroskedasticity, the BNN is augmented with a stochastic volatility model for the error term. We illustrate how the model can be used in a policy institution by first showing that our different BNNs produce precise density forecasts, typically better than those from other machine learning methods. Finally, we showcase how our model can be used to recover nonlinearities in the reaction of macroeconomic aggregates to financial shocks.

Recently, partial Bayesian neural networks (pBNNs), which only consider a subset of the parameters to be stochastic, were shown to perform competitively with full Bayesian neural networks. However, pBNNs are often multi-modal in the latent-variable space and thus challenging to approximate with parametric models. To address this problem, we propose an efficient sampling-based training strategy, wherein the training of a pBNN is formulated as simulating a Feynman--Kac model. We then describe variations of sequential Monte Carlo samplers that allow us to simultaneously estimate the parameters and the latent posterior distribution of this model at a tractable computational cost. We show on various synthetic and real-world datasets that our proposed training scheme outperforms the state of the art in terms of predictive performance.

A natural strategy for continual learning is to weigh a Bayesian ensemble of fixed functions. This suggests that if a (single) neural network could be interpreted as an ensemble, one could design effective algorithms that learn without forgetting. To realize this possibility, we observe that a neural network classifier with N parameters can be interpreted as a weighted ensemble of N classifiers, and that in the lazy regime limit these classifiers are fixed throughout learning. We call these classifiers the neural tangent experts and show they output valid probability distributions over the labels. We then derive the likelihood and posterior probability of each expert given past data. Surprisingly, the posterior updates for these experts are equivalent to a scaled and projected form of stochastic gradient descent (SGD) over the network weights. Away from the lazy regime, networks can be seen as ensembles of adaptive experts which improve over time. These results offer a new interpretation of neural networks as Bayesian ensembles of experts, providing a principled framework for understanding and mitigating catastrophic forgetting in continual learning settings.

In any ranking system, the retrieval model outputs a single score for a document based on its belief on how relevant it is to a given search query. While retrieval models have continued to improve with the introduction of increasingly complex architectures, few works have investigated a retrieval model's belief in the score beyond the scope of a single value. We argue that capturing the model's uncertainty with respect to its own scoring of a document is a critical aspect of retrieval that allows for greater use of current models across new document distributions, collections, or even improving effectiveness for down-stream tasks. In this paper, we address this problem via an efficient Bayesian framework for retrieval models which captures the model's belief in the relevance score through a stochastic process while adding only negligible computational overhead. We evaluate this belief via a ranking based calibration metric showing that our approximate Bayesian framework significantly improves a retrieval model's ranking effectiveness through a risk aware reranking as well as its confidence calibration. Lastly, we demonstrate that this additional uncertainty information is actionable and reliable on down-stream tasks represented via cutoff prediction.

Recent work analyzing in-context learning (ICL) has identified a broad set of strategies that describe model behavior in different experimental conditions. We aim to unify these findings by asking why a model learns these disparate strategies in the first place. Specifically, we start with the observation that when trained to learn a mixture of tasks, as is popular in the literature, the strategies learned by a model for performing ICL can be captured by a family of Bayesian predictors: a memorizing predictor, which assumes a discrete prior on the set of seen tasks, and a generalizing predictor, where the prior matches the underlying task distribution. Adopting the normative lens of rational analysis, where a learner's behavior is explained as an optimal adaptation to data given computational constraints, we develop a hierarchical Bayesian framework that almost perfectly predicts Transformer next-token predictions throughout training -- without assuming access to its weights. Under this framework, pretraining is viewed as a process of updating the posterior probability of different strategies, and inference-time behavior as a posterior-weighted average over these strategies' predictions. Our framework draws on common assumptions about neural network learning dynamics, which make explicit a tradeoff between loss and complexity among candidate strategies: beyond how well it explains the data, a model's preference towards implementing a strategy is dictated by its complexity. This helps explain well-known ICL phenomena, while offering novel predictions: e.g., we show a superlinear trend in the timescale for transitioning from generalization to memorization as task diversity increases. Overall, our work advances an explanatory and predictive account of ICL grounded in tradeoffs between strategy loss and complexity.

Automated evaluation of free-form outputs from large language models (LLMs) is challenging because many distinct answers can be equally valid. A common practice is to use LLMs themselves as judges, but the theoretical properties of this approach are not yet well understood. We show that a geometric framework that represents both judges and candidates as points on a probability simplex can provide helpful insight on what is or is not identifiable using LLM judges. Our theoretical analysis uncovers a "phase transition" in ranking identifiability: for binary scoring systems, true rankings are identifiable even with weak judges under mild assumptions, while rankings become non-identifiable for three or more scoring levels even with infinite data, absent additional prior knowledge. This non-identifiability highlights how uncertainty in rankings stems from not only aleatoric uncertainty (i.e., inherent stochasticity in the data) but also epistemic uncertainty regarding which assumptions hold, an aspect that has received limited attention until now. To integrate both types of uncertainty, we use Bayesian inference to encode assumptions as priors and conduct sensitivity analysis of ranking estimates and credible intervals. Empirical evaluations across multiple benchmarks demonstrate that Bayesian inference yields more accurate rankings and substantially improves coverage rates. These results underscore the importance of taking a more holistic approach to uncertainty quantification when using LLMs as judges.

In image enhancement tasks, such as low-light and underwater image enhancement, a degraded image can correspond to multiple plausible target images due to dynamic photography conditions. This naturally results in a one-to-many mapping problem. To address this, we propose a Bayesian Enhancement Model (BEM) that incorporates Bayesian Neural Networks (BNNs) to capture data uncertainty and produce diverse outputs. To enable fast inference, we introduce a BNN-DNN framework: a BNN is first employed to model the one-to-many mapping in a low-dimensional space, followed by a Deterministic Neural Network (DNN) that refines fine-grained image details. Extensive experiments on multiple low-light and underwater image enhancement benchmarks demonstrate the effectiveness of our method.

Training data attribution (TDA) techniques find influential training data for the model's prediction on the test data of interest. They approximate the impact of down- or up-weighting a particular training sample. While conceptually useful, they are hardly applicable to deep models in practice, particularly because of their sensitivity to different model initialisation. In this paper, we introduce a Bayesian perspective on the TDA task, where the learned model is treated as a Bayesian posterior and the TDA estimates as random variables. From this novel viewpoint, we observe that the influence of an individual training sample is often overshadowed by the noise stemming from model initialisation and SGD batch composition. Based on this observation, we argue that TDA can only be reliably used for explaining deep model predictions that are consistently influenced by certain training data, independent of other noise factors. Our experiments demonstrate the rarity of such noise-independent training-test data pairs but confirm their existence. We recommend that future researchers and practitioners trust TDA estimates only in such cases. Further, we find a disagreement between ground truth and estimated TDA distributions and encourage future work to study this gap. Code is provided at https://github.com/ElisaNguyen/bayesian-tda.

Bayesian formulations of deep learning have been shown to have compelling theoretical properties and offer practical functional benefits, such as improved predictive uncertainty quantification and model selection. The Laplace approximation (LA) is a classic, and arguably the simplest family of approximations for the intractable posteriors of deep neural networks. Yet, despite its simplicity, the LA is not as popular as alternatives like variational Bayes or deep ensembles. This may be due to assumptions that the LA is expensive due to the involved Hessian computation, that it is difficult to implement, or that it yields inferior results. In this work we show that these are misconceptions: we (i) review the range of variants of the LA including versions with minimal cost overhead; (ii) introduce "laplace", an easy-to-use software library for PyTorch offering user-friendly access to all major flavors of the LA; and (iii) demonstrate through extensive experiments that the LA is competitive with more popular alternatives in terms of performance, while excelling in terms of computational cost. We hope that this work will serve as a catalyst to a wider adoption of the LA in practical deep learning, including in domains where Bayesian approaches are not typically considered at the moment.

Bayesian deep learning counts on the quality of posterior distribution estimation. However, the posterior of deep neural networks is highly multi-modal in nature, with local modes exhibiting varying generalization performance. Given a practical budget, targeting at the original posterior can lead to suboptimal performance, as some samples may become trapped in "bad" modes and suffer from overfitting. Leveraging the observation that "good" modes with low generalization error often reside in flat basins of the energy landscape, we propose to bias sampling on the posterior toward these flat regions. Specifically, we introduce an auxiliary guiding variable, the stationary distribution of which resembles a smoothed posterior free from sharp modes, to lead the MCMC sampler to flat basins. By integrating this guiding variable with the model parameter, we create a simple joint distribution that enables efficient sampling with minimal computational overhead. We prove the convergence of our method and further show that it converges faster than several existing flatness-aware methods in the strongly convex setting. Empirical results demonstrate that our method can successfully sample from flat basins of the posterior, and outperforms all compared baselines on multiple benchmarks including classification, calibration, and out-of-distribution detection.

Bayes' rule tells us how to invert a causal process in order to update our beliefs in light of new evidence. If the process is believed to have a complex compositional structure, we may ask whether composing the inversions of the component processes gives the same belief update as the inversion of the whole. We answer this question affirmatively, showing that the relevant compositional structure is precisely that of the lens pattern, and that we can think of Bayesian inversion as a particular instance of a state-dependent morphism in a corresponding fibred category. We define a general notion of (mixed) Bayesian lens, and discuss the (un)lawfulness of these lenses when their contravariant components are exact Bayesian inversions. We prove our main result both abstractly and concretely, for both discrete and continuous states, taking care to illustrate the common structures.

Deep learning has recently revealed the existence of scaling laws, demonstrating that model performance follows predictable trends based on dataset and model sizes. Inspired by these findings and fascinating phenomena emerging in the over-parameterized regime, we examine a parallel direction: do similar scaling laws govern predictive uncertainties in deep learning? In identifiable parametric models, such scaling laws can be derived in a straightforward manner by treating model parameters in a Bayesian way. In this case, for example, we obtain O(1/N) contraction rates for epistemic uncertainty with respect to the number of data N. However, in over-parameterized models, these guarantees do not hold, leading to largely unexplored behaviors. In this work, we empirically show the existence of scaling laws associated with various measures of predictive uncertainty with respect to dataset and model sizes. Through experiments on vision and language tasks, we observe such scaling laws for in- and out-of-distribution predictive uncertainty estimated through popular approximate Bayesian inference and ensemble methods. Besides the elegance of scaling laws and the practical utility of extrapolating uncertainties to larger data or models, this work provides strong evidence to dispel recurring skepticism against Bayesian approaches: "In many applications of deep learning we have so much data available: what do we need Bayes for?". Our findings show that "so much data" is typically not enough to make epistemic uncertainty negligible.

Given a stationary state-space model that relates a sequence of hidden states and corresponding measurements or observations, Bayesian filtering provides a principled statistical framework for inferring the posterior distribution of the current state given all measurements up to the present time. For example, the Apollo lunar module implemented a Kalman filter to infer its location from a sequence of earth-based radar measurements and land safely on the moon. To perform Bayesian filtering, we require a measurement model that describes the conditional distribution of each observation given state. The Kalman filter takes this measurement model to be linear, Gaussian. Here we show how a nonlinear, Gaussian approximation to the distribution of state given observation can be used in conjunction with Bayes' rule to build a nonlinear, non-Gaussian measurement model. The resulting approach, called the Discriminative Kalman Filter (DKF), retains fast closed-form updates for the posterior. We argue there are many cases where the distribution of state given measurement is better-approximated as Gaussian, especially when the dimensionality of measurements far exceeds that of states and the Bernstein-von Mises theorem applies. Online neural decoding for brain-computer interfaces provides a motivating example, where filtering incorporates increasingly detailed measurements of neural activity to provide users control over external devices. Within the BrainGate2 clinical trial, the DKF successfully enabled three volunteers with quadriplegia to control an on-screen cursor in real-time using mental imagery alone. Participant "T9" used the DKF to type out messages on a tablet PC.

In Online Continual Learning (OCL) a learning system receives a stream of data and sequentially performs prediction and training steps. Important challenges in OCL are concerned with automatic adaptation to the particular non-stationary structure of the data, and with quantification of predictive uncertainty. Motivated by these challenges we introduce a probabilistic Bayesian online learning model by using a (possibly pretrained) neural representation and a state space model over the linear predictor weights. Non-stationarity over the linear predictor weights is modelled using a parameter drift transition density, parametrized by a coefficient that quantifies forgetting. Inference in the model is implemented with efficient Kalman filter recursions which track the posterior distribution over the linear weights, while online SGD updates over the transition dynamics coefficient allows to adapt to the non-stationarity seen in data. While the framework is developed assuming a linear Gaussian model, we also extend it to deal with classification problems and for fine-tuning the deep learning representation. In a set of experiments in multi-class classification using data sets such as CIFAR-100 and CLOC we demonstrate the predictive ability of the model and its flexibility to capture non-stationarity.

We present extensive empirical evidence showing that current Bayesian simulation-based inference algorithms can produce computationally unfaithful posterior approximations. Our results show that all benchmarked algorithms -- (Sequential) Neural Posterior Estimation, (Sequential) Neural Ratio Estimation, Sequential Neural Likelihood and variants of Approximate Bayesian Computation -- can yield overconfident posterior approximations, which makes them unreliable for scientific use cases and falsificationist inquiry. Failing to address this issue may reduce the range of applicability of simulation-based inference. For this reason, we argue that research efforts should be made towards theoretical and methodological developments of conservative approximate inference algorithms and present research directions towards this objective. In this regard, we show empirical evidence that ensembling posterior surrogates provides more reliable approximations and mitigates the issue.

Reinforcement learning (RL) has gained increasing interest since the demonstration it was able to reach human performance on video game benchmarks using deep Q-learning (DQN). The current consensus for training neural networks on such complex environments is to rely on gradient-based optimization. Although alternative Bayesian deep learning methods exist, most of them still rely on gradient-based optimization, and they typically do not scale on benchmarks such as the Atari game environment. Moreover none of these approaches allow performing the analytical inference for the weights and biases defining the neural network. In this paper, we present how we can adapt the temporal difference Q-learning framework to make it compatible with the tractable approximate Gaussian inference (TAGI), which allows learning the parameters of a neural network using a closed-form analytical method. Throughout the experiments with on- and off-policy reinforcement learning approaches, we demonstrate that TAGI can reach a performance comparable to backpropagation-trained networks while using fewer hyperparameters, and without relying on gradient-based optimization.

Neural network pruning is a highly effective technique aimed at reducing the computational and memory demands of large neural networks. In this research paper, we present a novel approach to pruning neural networks utilizing Bayesian inference, which can seamlessly integrate into the training procedure. Our proposed method leverages the posterior probabilities of the neural network prior to and following pruning, enabling the calculation of Bayes factors. The calculated Bayes factors guide the iterative pruning. Through comprehensive evaluations conducted on multiple benchmarks, we demonstrate that our method achieves desired levels of sparsity while maintaining competitive accuracy.

A desired closure property in Bayesian probability is that an updated posterior distribution be in the same class of distributions --- say Gaussians --- as the prior distribution. When the updating takes place via a statistical model, one calls the class of prior distributions the `conjugate priors' of the model. This paper gives (1) an abstract formulation of this notion of conjugate prior, using channels, in a graphical language, (2) a simple abstract proof that such conjugate priors yield Bayesian inversions, and (3) a logical description of conjugate priors that highlights the required closure of the priors under updating. The theory is illustrated with several standard examples, also covering multiple updating.

Bayesian inference usually requires running potentially costly inference procedures separately for every new observation. In contrast, the idea of amortized Bayesian inference is to initially invest computational cost in training an inference network on simulated data, which can subsequently be used to rapidly perform inference (i.e., to return estimates of posterior distributions) for new observations. This approach has been applied to many real-world models in the sciences and engineering, but it is unclear how robust the approach is to adversarial perturbations in the observed data. Here, we study the adversarial robustness of amortized Bayesian inference, focusing on simulation-based estimation of multi-dimensional posterior distributions. We show that almost unrecognizable, targeted perturbations of the observations can lead to drastic changes in the predicted posterior and highly unrealistic posterior predictive samples, across several benchmark tasks and a real-world example from neuroscience. We propose a computationally efficient regularization scheme based on penalizing the Fisher information of the conditional density estimator, and show how it improves the adversarial robustness of amortized Bayesian inference.

An established way to improve the transferability of black-box evasion attacks is to craft the adversarial examples on an ensemble-based surrogate to increase diversity. We argue that transferability is fundamentally related to uncertainty. Based on a state-of-the-art Bayesian Deep Learning technique, we propose a new method to efficiently build a surrogate by sampling approximately from the posterior distribution of neural network weights, which represents the belief about the value of each parameter. Our extensive experiments on ImageNet, CIFAR-10 and MNIST show that our approach improves the success rates of four state-of-the-art attacks significantly (up to 83.2 percentage points), in both intra-architecture and inter-architecture transferability. On ImageNet, our approach can reach 94% of success rate while reducing training computations from 11.6 to 2.4 exaflops, compared to an ensemble of independently trained DNNs. Our vanilla surrogate achieves 87.5% of the time higher transferability than three test-time techniques designed for this purpose. Our work demonstrates that the way to train a surrogate has been overlooked, although it is an important element of transfer-based attacks. We are, therefore, the first to review the effectiveness of several training methods in increasing transferability. We provide new directions to better understand the transferability phenomenon and offer a simple but strong baseline for future work.

Bayesian Neural Networks with Latent Variables (BNN+LVs) capture predictive uncertainty by explicitly modeling model uncertainty (via priors on network weights) and environmental stochasticity (via a latent input noise variable). In this work, we first show that BNN+LV suffers from a serious form of non-identifiability: explanatory power can be transferred between the model parameters and latent variables while fitting the data equally well. We demonstrate that as a result, in the limit of infinite data, the posterior mode over the network weights and latent variables is asymptotically biased away from the ground-truth. Due to this asymptotic bias, traditional inference methods may in practice yield parameters that generalize poorly and misestimate uncertainty. Next, we develop a novel inference procedure that explicitly mitigates the effects of likelihood non-identifiability during training and yields high-quality predictions as well as uncertainty estimates. We demonstrate that our inference method improves upon benchmark methods across a range of synthetic and real data-sets.

Bayesian optimization is a highly efficient approach to optimizing objective functions which are expensive to query. These objectives are typically represented by Gaussian process (GP) surrogate models which are easy to optimize and support exact inference. While standard GP surrogates have been well-established in Bayesian optimization, Bayesian neural networks (BNNs) have recently become practical function approximators, with many benefits over standard GPs such as the ability to naturally handle non-stationarity and learn representations for high-dimensional data. In this paper, we study BNNs as alternatives to standard GP surrogates for optimization. We consider a variety of approximate inference procedures for finite-width BNNs, including high-quality Hamiltonian Monte Carlo, low-cost stochastic MCMC, and heuristics such as deep ensembles. We also consider infinite-width BNNs and partially stochastic models such as deep kernel learning. We evaluate this collection of surrogate models on diverse problems with varying dimensionality, number of objectives, non-stationarity, and discrete and continuous inputs. We find: (i) the ranking of methods is highly problem dependent, suggesting the need for tailored inductive biases; (ii) HMC is the most successful approximate inference procedure for fully stochastic BNNs; (iii) full stochasticity may be unnecessary as deep kernel learning is relatively competitive; (iv) infinite-width BNNs are particularly promising, especially in high dimensions.

Predictive models often need to work with incomplete information in real-world tasks. Consequently, they must provide reliable probability or confidence estimation, especially in large-scale decision-making and planning tasks. Current large language models (LLMs) are insufficient for accurate estimations, but they can generate relevant factors that may affect the probabilities, produce coarse-grained probabilities when the information is more complete, and help determine which factors are relevant to specific downstream contexts. In this paper, we make use of these capabilities of LLMs to provide a significantly more accurate probabilistic estimation. We propose BIRD, a novel probabilistic inference framework that aligns a Bayesian network with LLM abductions and then estimates more accurate probabilities in a deduction step. We show BIRD provides reliable probability estimations that are 30% better than those provided directly by LLM baselines. These estimates further contribute to better and more trustworthy decision making.

Bayesian inference provides principled uncertainty quantification but is often limited by challenges of prior elicitation, likelihood misspecification, and computational burden. The martingale posterior (MGP, Fong et al., 2023) offers an alternative, replacing prior-likelihood elicitation with a predictive rule - namely, a sequence of one-step-ahead predictive distributions - for forward data generation. The utility of MGPs depends on the choice of predictive rule, yet the literature has offered few compelling examples. Foundation transformers are well-suited here, as their autoregressive generation mirrors this forward simulation and their general-purpose design enables rich predictive modeling. We introduce TabMGP, an MGP built on TabPFN, a transformer foundation model that is currently state-of-the-art for tabular data. TabMGP produces credible sets with near-nominal coverage and often outperforms both existing MGP constructions and standard Bayes.

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.

Memory-based meta-learning is a technique for approximating Bayes-optimal predictors. Under fairly general conditions, minimizing sequential prediction error, measured by the log loss, leads to implicit meta-learning. The goal of this work is to investigate how far this interpretation can be realized by current sequence prediction models and training regimes. The focus is on piecewise stationary sources with unobserved switching-points, which arguably capture an important characteristic of natural language and action-observation sequences in partially observable environments. We show that various types of memory-based neural models, including Transformers, LSTMs, and RNNs can learn to accurately approximate known Bayes-optimal algorithms and behave as if performing Bayesian inference over the latent switching-points and the latent parameters governing the data distribution within each segment.

From the Bayesian perspective, the category of conditional probabilities (a variant of the Kleisli category of the Giry monad, whose objects are measurable spaces and arrows are Markov kernels) gives a nice framework for conceptualization and analysis of many aspects of machine learning. Using categorical methods, we construct models for parametric and nonparametric Bayesian reasoning on function spaces, thus providing a basis for the supervised learning problem. In particular, stochastic processes are arrows to these function spaces which serve as prior probabilities. The resulting inference maps can often be analytically constructed in this symmetric monoidal weakly closed category. We also show how to view general stochastic processes using functor categories and demonstrate the Kalman filter as an archetype for the hidden Markov model.

Bayesian neural networks (BNNs) require scalable sampling algorithms to approximate posterior distributions over parameters. Existing stochastic gradient Markov Chain Monte Carlo (SGMCMC) methods are highly sensitive to the choice of stepsize and adaptive variants such as pSGLD typically fail to sample the correct invariant measure without addition of a costly divergence correction term. In this work, we build on the recently proposed `SamAdams' framework for timestep adaptation (Leimkuhler, Lohmann, and Whalley 2025), introducing an adaptive scheme: SA-SGLD, which employs time rescaling to modulate the stepsize according to a monitored quantity (typically the local gradient norm). SA-SGLD can automatically shrink stepsizes in regions of high curvature and expand them in flatter regions, improving both stability and mixing without introducing bias. We show that our method can achieve more accurate posterior sampling than SGLD on high-curvature 2D toy examples and in image classification with BNNs using sharp priors.

A Neural Process (NP) estimates a stochastic process implicitly defined with neural networks given a stream of data, rather than pre-specifying priors already known, such as Gaussian processes. An ideal NP would learn everything from data without any inductive biases, but in practice, we often restrict the class of stochastic processes for the ease of estimation. One such restriction is the use of a finite-dimensional latent variable accounting for the uncertainty in the functions drawn from NPs. Some recent works show that this can be improved with more "data-driven" source of uncertainty such as bootstrapping. In this work, we take a different approach based on the martingale posterior, a recently developed alternative to Bayesian inference. For the martingale posterior, instead of specifying prior-likelihood pairs, a predictive distribution for future data is specified. Under specific conditions on the predictive distribution, it can be shown that the uncertainty in the generated future data actually corresponds to the uncertainty of the implicitly defined Bayesian posteriors. Based on this result, instead of assuming any form of the latent variables, we equip a NP with a predictive distribution implicitly defined with neural networks and use the corresponding martingale posteriors as the source of uncertainty. The resulting model, which we name as Martingale Posterior Neural Process (MPNP), is demonstrated to outperform baselines on various tasks.

Deep neural networks (NNs) are powerful black box predictors that have recently achieved impressive performance on a wide spectrum of tasks. Quantifying predictive uncertainty in NNs is a challenging and yet unsolved problem. Bayesian NNs, which learn a distribution over weights, are currently the state-of-the-art for estimating predictive uncertainty; however these require significant modifications to the training procedure and are computationally expensive compared to standard (non-Bayesian) NNs. We propose an alternative to Bayesian NNs that is simple to implement, readily parallelizable, requires very little hyperparameter tuning, and yields high quality predictive uncertainty estimates. Through a series of experiments on classification and regression benchmarks, we demonstrate that our method produces well-calibrated uncertainty estimates which are as good or better than approximate Bayesian NNs. To assess robustness to dataset shift, we evaluate the predictive uncertainty on test examples from known and unknown distributions, and show that our method is able to express higher uncertainty on out-of-distribution examples. We demonstrate the scalability of our method by evaluating predictive uncertainty estimates on ImageNet.

This study introduces PV-RNN, a novel variational RNN inspired by the predictive-coding ideas. The model learns to extract the probabilistic structures hidden in fluctuating temporal patterns by dynamically changing the stochasticity of its latent states. Its architecture attempts to address two major concerns of variational Bayes RNNs: how can latent variables learn meaningful representations and how can the inference model transfer future observations to the latent variables. PV-RNN does both by introducing adaptive vectors mirroring the training data, whose values can then be adapted differently during evaluation. Moreover, prediction errors during backpropagation, rather than external inputs during the forward computation, are used to convey information to the network about the external data. For testing, we introduce error regression for predicting unseen sequences as inspired by predictive coding that leverages those mechanisms. The model introduces a weighting parameter, the meta-prior, to balance the optimization pressure placed on two terms of a lower bound on the marginal likelihood of the sequential data. We test the model on two datasets with probabilistic structures and show that with high values of the meta-prior the network develops deterministic chaos through which the data's randomness is imitated. For low values, the model behaves as a random process. The network performs best on intermediate values, and is able to capture the latent probabilistic structure with good generalization. Analyzing the meta-prior's impact on the network allows to precisely study the theoretical value and practical benefits of incorporating stochastic dynamics in our model. We demonstrate better prediction performance on a robot imitation task with our model using error regression compared to a standard variational Bayes model lacking such a procedure.

Parameter inference, i.e. inferring the posterior distribution of the parameters of a statistical model given some data, is a central problem to many scientific disciplines. Generative models can be used as an alternative to Markov Chain Monte Carlo methods for conducting posterior inference, both in likelihood-based and simulation-based problems. However, assessing the accuracy of posteriors encoded in generative models is not straightforward. In this paper, we introduce `Tests of Accuracy with Random Points' (TARP) coverage testing as a method to estimate coverage probabilities of generative posterior estimators. Our method differs from previously-existing coverage-based methods, which require posterior evaluations. We prove that our approach is necessary and sufficient to show that a posterior estimator is accurate. We demonstrate the method on a variety of synthetic examples, and show that TARP can be used to test the results of posterior inference analyses in high-dimensional spaces. We also show that our method can detect inaccurate inferences in cases where existing methods fail.

We marry ideas from deep neural networks and approximate Bayesian inference to derive a generalised class of deep, directed generative models, endowed with a new algorithm for scalable inference and learning. Our algorithm introduces a recognition model to represent approximate posterior distributions, and that acts as a stochastic encoder of the data. We develop stochastic back-propagation -- rules for back-propagation through stochastic variables -- and use this to develop an algorithm that allows for joint optimisation of the parameters of both the generative and recognition model. We demonstrate on several real-world data sets that the model generates realistic samples, provides accurate imputations of missing data and is a useful tool for high-dimensional data visualisation.

A fundamental question in modern machine learning is why large, over-parameterized models, such as deep neural networks and transformers, tend to generalize well, even when their number of parameters far exceeds the number of training samples. We investigate this phenomenon through the lens of information theory, grounded in universal learning theory. Specifically, we study a Bayesian mixture learner with log-loss and (almost) uniform prior over an expansive hypothesis class. Our key result shows that the learner's regret is not determined by the overall size of the hypothesis class, but rather by the cumulative probability of all models that are close, in Kullback-Leibler divergence distance, to the true data-generating process. We refer to this cumulative probability as the weight of the hypothesis. This leads to a natural notion of model simplicity: simple models are those with large weight and thus require fewer samples to generalize, while complex models have small weight and need more data. This perspective provides a rigorous and intuitive explanation for why over-parameterized models often avoid overfitting: the presence of simple hypotheses allows the posterior to concentrate on them when supported by the data. We further bridge theory and practice by recalling that stochastic gradient descent with Langevin dynamics samples from the correct posterior distribution, enabling our theoretical learner to be approximated using standard machine learning methods combined with ensemble learning. Our analysis yields non-uniform regret bounds and aligns with key practical concepts such as flat minima and model distillation. The results apply broadly across online, batch, and supervised learning settings, offering a unified and principled understanding of the generalization behavior of modern AI systems.

We review our recent work in the area of autonomous materials research, highlighting the coupling of machine learning methods and models and more problem-aware modeling. We review the general Bayesian framework for closed-loop design employed by many autonomous materials platforms. We then provide examples of our work on such platforms. We finally review our approaches to extend current statistical and ML models to better reflect problem-specific structure including the use of physics-based models and incorporation of operational considerations into the decision-making procedure.

Probabilistic graphical models are traditionally known for their successes in generative modeling. In this work, we advocate layered graphical models (LGMs) for probabilistic discriminative learning. To this end, we design LGMs in close analogy to neural networks (NNs), that is, they have deep hierarchical structures and convolutional or local connections between layers. Equipped with tensorized truncated variational inference, our LGMs can be efficiently trained via backpropagation on mainstream deep learning frameworks such as PyTorch. To deal with continuous valued inputs, we use a simple yet effective soft-clamping strategy for efficient inference. Through extensive experiments on image classification over MNIST and FashionMNIST datasets, we demonstrate that LGMs are capable of achieving competitive results comparable to NNs of similar architectures, while preserving transparent probabilistic modeling.

Bayesian Inference offers principled tools to tackle many critical problems with modern neural networks such as poor calibration and generalization, and data inefficiency. However, scaling Bayesian inference to large architectures is challenging and requires restrictive approximations. Monte Carlo Dropout has been widely used as a relatively cheap way for approximate Inference and to estimate uncertainty with deep neural networks. Traditionally, the dropout mask is sampled independently from a fixed distribution. Recent works show that the dropout mask can be viewed as a latent variable, which can be inferred with variational inference. These methods face two important challenges: (a) the posterior distribution over masks can be highly multi-modal which can be difficult to approximate with standard variational inference and (b) it is not trivial to fully utilize sample-dependent information and correlation among dropout masks to improve posterior estimation. In this work, we propose GFlowOut to address these issues. GFlowOut leverages the recently proposed probabilistic framework of Generative Flow Networks (GFlowNets) to learn the posterior distribution over dropout masks. We empirically demonstrate that GFlowOut results in predictive distributions that generalize better to out-of-distribution data, and provide uncertainty estimates which lead to better performance in downstream tasks.

Recent advances in deep reinforcement learning have made significant strides in performance on applications such as Go and Atari games. However, developing practical methods to balance exploration and exploitation in complex domains remains largely unsolved. Thompson Sampling and its extension to reinforcement learning provide an elegant approach to exploration that only requires access to posterior samples of the model. At the same time, advances in approximate Bayesian methods have made posterior approximation for flexible neural network models practical. Thus, it is attractive to consider approximate Bayesian neural networks in a Thompson Sampling framework. To understand the impact of using an approximate posterior on Thompson Sampling, we benchmark well-established and recently developed methods for approximate posterior sampling combined with Thompson Sampling over a series of contextual bandit problems. We found that many approaches that have been successful in the supervised learning setting underperformed in the sequential decision-making scenario. In particular, we highlight the challenge of adapting slowly converging uncertainty estimates to the online setting.

Model merging has emerged as an effective approach to combine multiple single-task models into a multitask model. This process typically involves computing a weighted average of the model parameters without any additional training. Existing model-merging methods focus on enhancing average task accuracy. However, interference and conflicts between the objectives of different tasks can lead to trade-offs during the merging process. In real-world applications, a set of solutions with various trade-offs can be more informative, helping practitioners make decisions based on diverse preferences. In this paper, we introduce a novel and low-compute algorithm, Model Merging with Amortized Pareto Front (MAP). MAP efficiently identifies a Pareto set of scaling coefficients for merging multiple models, reflecting the trade-offs involved. It amortizes the substantial computational cost of evaluations needed to estimate the Pareto front by using quadratic approximation surrogate models derived from a pre-selected set of scaling coefficients. Experimental results on vision and natural language processing tasks demonstrate that MAP can accurately identify the Pareto front, providing practitioners with flexible solutions to balance competing task objectives. We also introduce Bayesian MAP for scenarios with a relatively low number of tasks and Nested MAP for situations with a high number of tasks, further reducing the computational cost of evaluation.

Bayesian filtering approximates the true underlying behavior of a time-varying system by inverting an explicit generative model to convert noisy measurements into state estimates. This process typically requires either storage, inversion, and multiplication of large matrices or Monte Carlo estimation, neither of which are practical in high-dimensional state spaces such as the weight spaces of artificial neural networks. Here, we frame the standard Bayesian filtering problem as optimization over a time-varying objective. Instead of maintaining matrices for the filtering equations or simulating particles, we specify an optimizer that defines the Bayesian filter implicitly. In the linear-Gaussian setting, we show that every Kalman filter has an equivalent formulation using K steps of gradient descent. In the nonlinear setting, our experiments demonstrate that our framework results in filters that are effective, robust, and scalable to high-dimensional systems, comparing well against the standard toolbox of Bayesian filtering solutions. We suggest that it is easier to fine-tune an optimizer than it is to specify the correct filtering equations, making our framework an attractive option for high-dimensional filtering problems.

Accurate air quality forecasts are vital for public health alerts, exposure assessment, and emissions control. In practice, observational data are often missing in varying proportions and patterns due to collection and transmission issues. These incomplete spatiotemporal records impede reliable inference and risk assessment and can lead to overconfident extrapolation. To address these challenges, we propose an end to end framework, the channel gated learning unit based spatiotemporal bayesian neural field (CGLUBNF). It uses Fourier features with a graph attention encoder to capture multiscale spatial dependencies and seasonal temporal dynamics. A channel gated learning unit, equipped with learnable activations and gated residual connections, adaptively filters and amplifies informative features. Bayesian inference jointly optimizes predictive distributions and parameter uncertainty, producing point estimates and calibrated prediction intervals. We conduct a systematic evaluation on two real world datasets, covering four typical missing data patterns and comparing against five state of the art baselines. CGLUBNF achieves superior prediction accuracy and sharper confidence intervals. In addition, we further validate robustness across multiple prediction horizons and analysis the contribution of extraneous variables. This research lays a foundation for reliable deep learning based spatio-temporal forecasting with incomplete observations in emerging sensing paradigms, such as real world vehicle borne mobile monitoring.

Neural Radiance Fields (NeRFs) have shown promise in applications like view synthesis and depth estimation, but learning from multiview images faces inherent uncertainties. Current methods to quantify them are either heuristic or computationally demanding. We introduce BayesRays, a post-hoc framework to evaluate uncertainty in any pre-trained NeRF without modifying the training process. Our method establishes a volumetric uncertainty field using spatial perturbations and a Bayesian Laplace approximation. We derive our algorithm statistically and show its superior performance in key metrics and applications. Additional results available at: https://bayesrays.github.io.

Multitarget Tracking (MTT) is the problem of tracking the states of an unknown number of objects using noisy measurements, with important applications to autonomous driving, surveillance, robotics, and others. In the model-based Bayesian setting, there are conjugate priors that enable us to express the multi-object posterior in closed form, which could theoretically provide Bayes-optimal estimates. However, the posterior involves a super-exponential growth of the number of hypotheses over time, forcing state-of-the-art methods to resort to approximations for remaining tractable, which can impact their performance in complex scenarios. Model-free methods based on deep-learning provide an attractive alternative, as they can, in principle, learn the optimal filter from data, but to the best of our knowledge were never compared to current state-of-the-art Bayesian filters, specially not in contexts where accurate models are available. In this paper, we propose a high-performing deep-learning method for MTT based on the Transformer architecture and compare it to two state-of-the-art Bayesian filters, in a setting where we assume the correct model is provided. Although this gives an edge to the model-based filters, it also allows us to generate unlimited training data. We show that the proposed model outperforms state-of-the-art Bayesian filters in complex scenarios, while matching their performance in simpler cases, which validates the applicability of deep-learning also in the model-based regime. The code for all our implementations is made available at https://github.com/JulianoLagana/MT3 .

Diffusion models have gained traction as powerful algorithms for synthesizing high-quality images. Central to these algorithms is the diffusion process, a set of equations which maps data to noise in a way that can significantly affect performance. In this paper, we explore whether the diffusion process can be learned from data. Our work is grounded in Bayesian inference and seeks to improve log-likelihood estimation by casting the learned diffusion process as an approximate variational posterior that yields a tighter lower bound (ELBO) on the likelihood. A widely held assumption is that the ELBO is invariant to the noise process: our work dispels this assumption and proposes multivariate learned adaptive noise (MULAN), a learned diffusion process that applies noise at different rates across an image. Specifically, our method relies on a multivariate noise schedule that is a function of the data to ensure that the ELBO is no longer invariant to the choice of the noise schedule as in previous works. Empirically, MULAN sets a new state-of-the-art in density estimation on CIFAR-10 and ImageNet and reduces the number of training steps by 50%. Code is available at https://github.com/s-sahoo/MuLAN

We propose a general-purpose approach for improving the ability of Large Language Models (LLMs) to intelligently and adaptively gather information from a user or other external source using the framework of sequential Bayesian experimental design (BED). This enables LLMs to act as effective multi-turn conversational agents and interactively interface with external environments. Our approach, which we call BED-LLM (Bayesian Experimental Design with Large Language Models), is based on iteratively choosing questions or queries that maximize the expected information gain (EIG) about the task of interest given the responses gathered previously. We show how this EIG can be formulated in a principled way using a probabilistic model derived from the LLM's belief distribution and provide detailed insights into key decisions in its construction. Further key to the success of BED-LLM are a number of specific innovations, such as a carefully designed estimator for the EIG, not solely relying on in-context updates for conditioning on previous responses, and a targeted strategy for proposing candidate queries. We find that BED-LLM achieves substantial gains in performance across a wide range of tests based on the 20-questions game and using the LLM to actively infer user preferences, compared to direct prompting of the LLM and other adaptive design strategies.

Estimating the uncertainty of responses of Large Language Models~(LLMs) remains a critical challenge. While recent Bayesian methods have demonstrated effectiveness in quantifying uncertainty through low-rank weight updates, they typically require complex fine-tuning or post-training procedures. In this paper, we propose Training-Free Bayesianization~(TFB), a novel framework that transforms existing off-the-shelf trained LoRA adapters into Bayesian ones without additional training. TFB systematically searches for the maximally acceptable level of variance in the weight posterior, constrained within a family of low-rank isotropic Gaussian distributions. We theoretically demonstrate that under mild conditions, this search process is equivalent to variational inference for the weights. Through comprehensive experiments, we show that TFB achieves superior uncertainty estimation and generalization compared to existing methods while eliminating the need for complex training procedures. Code will be available at https://github.com/Wang-ML-Lab/bayesian-peft.

Predictions made by deep learning models are prone to data perturbations, adversarial attacks, and out-of-distribution inputs. To build a trusted AI system, it is therefore critical to accurately quantify the prediction uncertainties. While current efforts focus on improving uncertainty quantification accuracy and efficiency, there is a need to identify uncertainty sources and take actions to mitigate their effects on predictions. Therefore, we propose to develop explainable and actionable Bayesian deep learning methods to not only perform accurate uncertainty quantification but also explain the uncertainties, identify their sources, and propose strategies to mitigate the uncertainty impacts. Specifically, we introduce a gradient-based uncertainty attribution method to identify the most problematic regions of the input that contribute to the prediction uncertainty. Compared to existing methods, the proposed UA-Backprop has competitive accuracy, relaxed assumptions, and high efficiency. Moreover, we propose an uncertainty mitigation strategy that leverages the attribution results as attention to further improve the model performance. Both qualitative and quantitative evaluations are conducted to demonstrate the effectiveness of our proposed methods.

Chain-of-thought (CoT) reasoning is critical for improving the interpretability and reliability of Large Vision-Language Models (LVLMs). However, existing training algorithms such as SFT, PPO, and GRPO may not generalize well across unseen reasoning tasks and heavily rely on a biased reward model. To address this challenge, we reformulate reasoning in LVLMs as posterior inference and propose a scalable training algorithm based on amortized variational inference. By leveraging diversity-seeking reinforcement learning algorithms, we introduce a novel sparse reward function for token-level learning signals that encourage diverse, high-likelihood latent CoT, overcoming deterministic sampling limitations and avoiding reward hacking. Additionally, we implement a Bayesian inference-scaling strategy that replaces costly Best-of-N and Beam Search with a marginal likelihood to efficiently rank optimal rationales and answers. We empirically demonstrate that the proposed method enhances the state-of-the-art LVLMs on seven reasoning benchmarks, in terms of effectiveness, generalization, and interpretability.

Learning in Gaussian Process models occurs through the adaptation of hyperparameters of the mean and the covariance function. The classical approach entails maximizing the marginal likelihood yielding fixed point estimates (an approach called Type II maximum likelihood or ML-II). An alternative learning procedure is to infer the posterior over hyperparameters in a hierarchical specification of GPs we call Fully Bayesian Gaussian Process Regression (GPR). This work considers two approximation schemes for the intractable hyperparameter posterior: 1) Hamiltonian Monte Carlo (HMC) yielding a sampling-based approximation and 2) Variational Inference (VI) where the posterior over hyperparameters is approximated by a factorized Gaussian (mean-field) or a full-rank Gaussian accounting for correlations between hyperparameters. We analyze the predictive performance for fully Bayesian GPR on a range of benchmark data sets.

The optimization of expensive-to-evaluate black-box functions is prevalent in various scientific disciplines. Bayesian optimization is an automatic, general and sample-efficient method to solve these problems with minimal knowledge of the underlying function dynamics. However, the ability of Bayesian optimization to incorporate prior knowledge or beliefs about the function at hand in order to accelerate the optimization is limited, which reduces its appeal for knowledgeable practitioners with tight budgets. To allow domain experts to customize the optimization routine, we propose ColaBO, the first Bayesian-principled framework for incorporating prior beliefs beyond the typical kernel structure, such as the likely location of the optimizer or the optimal value. The generality of ColaBO makes it applicable across different Monte Carlo acquisition functions and types of user beliefs. We empirically demonstrate ColaBO's ability to substantially accelerate optimization when the prior information is accurate, and to retain approximately default performance when it is misleading.

Large language models perform near-Bayesian inference yet violate permutation invariance on exchangeable data. We resolve this by showing transformers minimize expected conditional description length (cross-entropy) over orderings, E_pi[ell(Y mid Gamma_pi(X))], which admits a Kolmogorov-complexity interpretation up to additive constants, rather than the permutation-invariant description length ell(Y mid X). This makes them Bayesian in expectation, not in realization. We derive (i) a Quantified Martingale Violation bound showing order-induced deviations scale as O(log n) with constants; (ii) the Expectation-level Decompression Law linking information budgets to reliability for Bernoulli predicates; and (iii) deployable planners (B2T/RoH/ISR) for answer/abstain decisions. Empirically, permutation dispersion follows a+bln n (Qwen2-7B b approx 0.377, Llama-3.1-8B b approx 0.147); permutation mixtures improve ground-truth likelihood/accuracy; and randomized dose-response shows hallucinations drop by sim 0.13 per additional nat. A pre-specified audit with a fixed ISR=1.0 achieves near-0\% hallucinations via calibrated refusal at 24\% abstention. The framework turns hallucinations into predictable compression failures and enables principled information budgeting.

Bayesian optimization is an approach to optimizing objective functions that take a long time (minutes or hours) to evaluate. It is best-suited for optimization over continuous domains of less than 20 dimensions, and tolerates stochastic noise in function evaluations. It builds a surrogate for the objective and quantifies the uncertainty in that surrogate using a Bayesian machine learning technique, Gaussian process regression, and then uses an acquisition function defined from this surrogate to decide where to sample. In this tutorial, we describe how Bayesian optimization works, including Gaussian process regression and three common acquisition functions: expected improvement, entropy search, and knowledge gradient. We then discuss more advanced techniques, including running multiple function evaluations in parallel, multi-fidelity and multi-information source optimization, expensive-to-evaluate constraints, random environmental conditions, multi-task Bayesian optimization, and the inclusion of derivative information. We conclude with a discussion of Bayesian optimization software and future research directions in the field. Within our tutorial material we provide a generalization of expected improvement to noisy evaluations, beyond the noise-free setting where it is more commonly applied. This generalization is justified by a formal decision-theoretic argument, standing in contrast to previous ad hoc modifications.

Although machine learning tasks are highly sensitive to the quality of input data, relevant datasets can often be challenging for firms to acquire, especially when held privately by a variety of owners. For instance, if these owners are competitors in a downstream market, they may be reluctant to share information. Focusing on supervised learning for regression tasks, we develop a regression market to provide a monetary incentive for data sharing. Our mechanism adopts a Bayesian framework, allowing us to consider a more general class of regression tasks. We present a thorough exploration of the market properties, and show that similar proposals in literature expose the market agents to sizeable financial risks, which can be mitigated in our setup.

Stochastic gradient Markov Chain Monte Carlo (SGMCMC) is considered the gold standard for Bayesian inference in large-scale models, such as Bayesian neural networks. Since practitioners face speed versus accuracy tradeoffs in these models, variational inference (VI) is often the preferable option. Unfortunately, VI makes strong assumptions on both the factorization and functional form of the posterior. In this work, we propose a new non-parametric variational approximation that makes no assumptions about the approximate posterior's functional form and allows practitioners to specify the exact dependencies the algorithm should respect or break. The approach relies on a new Langevin-type algorithm that operates on a modified energy function, where parts of the latent variables are averaged over samples from earlier iterations of the Markov chain. This way, statistical dependencies can be broken in a controlled way, allowing the chain to mix faster. This scheme can be further modified in a "dropout" manner, leading to even more scalability. We test our scheme for ResNet-20 on CIFAR-10, SVHN, and FMNIST. In all cases, we find improvements in convergence speed and/or final accuracy compared to SG-MCMC and VI.

Bayesian neural networks (BNN) and deep ensembles are principled approaches to estimate the predictive uncertainty of a deep learning model. However their practicality in real-time, industrial-scale applications are limited due to their heavy memory and inference cost. This motivates us to study principled approaches to high-quality uncertainty estimation that require only a single deep neural network (DNN). By formalizing the uncertainty quantification as a minimax learning problem, we first identify input distance awareness, i.e., the model's ability to quantify the distance of a testing example from the training data in the input space, as a necessary condition for a DNN to achieve high-quality (i.e., minimax optimal) uncertainty estimation. We then propose Spectral-normalized Neural Gaussian Process (SNGP), a simple method that improves the distance-awareness ability of modern DNNs, by adding a weight normalization step during training and replacing the output layer with a Gaussian process. On a suite of vision and language understanding tasks and on modern architectures (Wide-ResNet and BERT), SNGP is competitive with deep ensembles in prediction, calibration and out-of-domain detection, and outperforms the other single-model approaches.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques usually incur overhead by having to train multiple model instances or do not produce very diverse predictions. This comprehensive and extensive survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they aim to admit "what they don't know", and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting, before surveying the application of the same paradigm to regression. We also reflect on the strengths and weaknesses compared to other existing methods and provide the most fundamental derivations using a unified notation to aid future research.

Most bandit algorithms assume that the reward variances or their upper bounds are known, and that they are the same for all arms. This naturally leads to suboptimal performance and higher regret due to variance overestimation. On the other hand, underestimated reward variances may lead to linear regret due to committing early to a suboptimal arm. This motivated prior works on variance-adaptive frequentist algorithms, which have strong instance-dependent regret bounds but cannot incorporate prior knowledge on reward variances. We lay foundations for the Bayesian setting, which incorporates prior knowledge. This results in lower regret in practice, due to using the prior in the algorithm design, and also improved regret guarantees. Specifically, we study Gaussian bandits with {unknown heterogeneous reward variances}, and develop a Thompson sampling algorithm with prior-dependent Bayes regret bounds. We achieve lower regret with lower reward variances and more informative priors on them, which is precisely why we pay only for what is uncertain. This is the first result of its kind. Finally, we corroborate our theory with extensive experiments, which show the superiority of our variance-adaptive Bayesian algorithm over prior frequentist approaches. We also show that our approach is robust to model misspecification and can be applied with estimated priors.

Neural NLP models are often miscalibrated, assigning high confidence to incorrect predictions, which undermines selective prediction and high-stakes deployment. Post-hoc calibration methods adjust output probabilities but leave internal computation unchanged, while ensemble and Bayesian approaches improve uncertainty at substantial training or storage cost. We propose UAT-LITE, an inference-time framework that makes self-attention uncertainty-aware using approximate Bayesian inference via Monte Carlo dropout in pretrained transformer classifiers. Token-level epistemic uncertainty is estimated from stochastic forward passes and used to modulate self-attention during contextualization, without modifying pretrained weights or training objectives. We additionally introduce a layerwise variance decomposition to diagnose how predictive uncertainty accumulates across transformer depth. Across the SQuAD 2.0 answerability, MNLI, and SST-2, UAT-LITE reduces Expected Calibration Error by approximately 20% on average relative to a fine-tuned BERT-base baseline while preserving task accuracy, and improves selective prediction and robustness under distribution shift.

The choice of approximate posterior distribution is one of the core problems in variational inference. Most applications of variational inference employ simple families of posterior approximations in order to allow for efficient inference, focusing on mean-field or other simple structured approximations. This restriction has a significant impact on the quality of inferences made using variational methods. We introduce a new approach for specifying flexible, arbitrarily complex and scalable approximate posterior distributions. Our approximations are distributions constructed through a normalizing flow, whereby a simple initial density is transformed into a more complex one by applying a sequence of invertible transformations until a desired level of complexity is attained. We use this view of normalizing flows to develop categories of finite and infinitesimal flows and provide a unified view of approaches for constructing rich posterior approximations. We demonstrate that the theoretical advantages of having posteriors that better match the true posterior, combined with the scalability of amortized variational approaches, provides a clear improvement in performance and applicability of variational inference.

The 100 MW cryogenic liquid oxygen/hydrogen multi-injector combustor BKD operated by the DLR Institute of Space Propulsion is a research platform that allows the study of thermoacoustic instabilities under realistic conditions, representative of small upper stage rocket engines. We use data from BKD experimental campaigns in which the static chamber pressure and fuel-oxidizer ratio are varied such that the first tangential mode of the combustor is excited under some conditions. We train an autoregressive Bayesian neural network model to forecast the amplitude of the dynamic pressure time series, inputting multiple sensor measurements (injector pressure/ temperature measurements, static chamber pressure, high-frequency dynamic pressure measurements, high-frequency OH* chemiluminescence measurements) and future flow rate control signals. The Bayesian nature of our algorithms allows us to work with a dataset whose size is restricted by the expense of each experimental run, without making overconfident extrapolations. We find that the networks are able to accurately forecast the evolution of the pressure amplitude and anticipate instability events on unseen experimental runs 500 milliseconds in advance. We compare the predictive accuracy of multiple models using different combinations of sensor inputs. We find that the high-frequency dynamic pressure signal is particularly informative. We also use the technique of integrated gradients to interpret the influence of different sensor inputs on the model prediction. The negative log-likelihood of data points in the test dataset indicates that predictive uncertainties are well-characterized by our Bayesian model and simulating a sensor failure event results as expected in a dramatic increase in the epistemic component of the uncertainty.

Multiple types of inference are available for probabilistic graphical models, e.g., marginal, maximum-a-posteriori, and even marginal maximum-a-posteriori. Which one do researchers mean when they talk about ``planning as inference''? There is no consistency in the literature, different types are used, and their ability to do planning is further entangled with specific approximations or additional constraints. In this work we use the variational framework to show that, just like all commonly used types of inference correspond to different weightings of the entropy terms in the variational problem, planning corresponds exactly to a different set of weights. This means that all the tricks of variational inference are readily applicable to planning. We develop an analogue of loopy belief propagation that allows us to perform approximate planning in factored-state Markov decisions processes without incurring intractability due to the exponentially large state space. The variational perspective shows that the previous types of inference for planning are only adequate in environments with low stochasticity, and allows us to characterize each type by its own merits, disentangling the type of inference from the additional approximations that its practical use requires. We validate these results empirically on synthetic MDPs and tasks posed in the International Planning Competition.

We present a modular semantic account of Bayesian inference algorithms for probabilistic programming languages, as used in data science and machine learning. Sophisticated inference algorithms are often explained in terms of composition of smaller parts. However, neither their theoretical justification nor their implementation reflects this modularity. We show how to conceptualise and analyse such inference algorithms as manipulating intermediate representations of probabilistic programs using higher-order functions and inductive types, and their denotational semantics. Semantic accounts of continuous distributions use measurable spaces. However, our use of higher-order functions presents a substantial technical difficulty: it is impossible to define a measurable space structure over the collection of measurable functions between arbitrary measurable spaces that is compatible with standard operations on those functions, such as function application. We overcome this difficulty using quasi-Borel spaces, a recently proposed mathematical structure that supports both function spaces and continuous distributions. We define a class of semantic structures for representing probabilistic programs, and semantic validity criteria for transformations of these representations in terms of distribution preservation. We develop a collection of building blocks for composing representations. We use these building blocks to validate common inference algorithms such as Sequential Monte Carlo and Markov Chain Monte Carlo. To emphasize the connection between the semantic manipulation and its traditional measure theoretic origins, we use Kock's synthetic measure theory. We demonstrate its usefulness by proving a quasi-Borel counterpart to the Metropolis-Hastings-Green theorem.

Predicting simple function classes has been widely used as a testbed for developing theory and understanding of the trained Transformer's in-context learning (ICL) ability. In this paper, we revisit the training of Transformers on linear regression tasks, and different from all the existing literature, we consider a bi-objective prediction task of predicting both the conditional expectation E[Y|X] and the conditional variance Var(Y|X). This additional uncertainty quantification objective provides a handle to (i) better design out-of-distribution experiments to distinguish ICL from in-weight learning (IWL) and (ii) make a better separation between the algorithms with and without using the prior information of the training distribution. Theoretically, we show that the trained Transformer reaches near Bayes-optimum, suggesting the usage of the information of the training distribution. Our method can be extended to other cases. Specifically, with the Transformer's context window S, we prove a generalization bound of mathcal{O}(min{S, T/(n T)}) on n tasks with sequences of length T, providing sharper analysis compared to previous results of mathcal{O}(1/n). Empirically, we illustrate that while the trained Transformer behaves as the Bayes-optimal solution as a natural consequence of supervised training in distribution, it does not necessarily perform a Bayesian inference when facing task shifts, in contrast to the equivalence between these two proposed in many existing literature. We also demonstrate the trained Transformer's ICL ability over covariates shift and prompt-length shift and interpret them as a generalization over a meta distribution.

Efficiently capturing the long-range patterns in sequential data sources salient to a given task -- such as classification and generative modeling -- poses a fundamental challenge. Popular approaches in the space tradeoff between the memory burden of brute-force enumeration and comparison, as in transformers, the computational burden of complicated sequential dependencies, as in recurrent neural networks, or the parameter burden of convolutional networks with many or large filters. We instead take inspiration from wavelet-based multiresolution analysis to define a new building block for sequence modeling, which we call a MultiresLayer. The key component of our model is the multiresolution convolution, capturing multiscale trends in the input sequence. Our MultiresConv can be implemented with shared filters across a dilated causal convolution tree. Thus it garners the computational advantages of convolutional networks and the principled theoretical motivation of wavelet decompositions. Our MultiresLayer is straightforward to implement, requires significantly fewer parameters, and maintains at most a O(Nlog N) memory footprint for a length N sequence. Yet, by stacking such layers, our model yields state-of-the-art performance on a number of sequence classification and autoregressive density estimation tasks using CIFAR-10, ListOps, and PTB-XL datasets.

The infinitely wide neural network has been proven a useful and manageable mathematical model that enables the understanding of many phenomena appearing in deep learning. One example is the convergence of random deep networks to Gaussian processes that allows a rigorous analysis of the way the choice of activation function and network weights impacts the training dynamics. In this paper, we extend the seminal proof of Matthews et al. (2018) to a larger class of initial weight distributions (which we call PSEUDO-IID), including the established cases of IID and orthogonal weights, as well as the emerging low-rank and structured sparse settings celebrated for their computational speed-up benefits. We show that fully-connected and convolutional networks initialized with PSEUDO-IID distributions are all effectively equivalent up to their variance. Using our results, one can identify the Edge-of-Chaos for a broader class of neural networks and tune them at criticality in order to enhance their training. Moreover, they enable the posterior distribution of Bayesian Neural Networks to be tractable across these various initialization schemes.

Atmospheric retrieval determines the properties of an atmosphere based on its measured spectrum. The low signal-to-noise ratio of exoplanet observations require a Bayesian approach to determine posterior probability distributions of each model parameter, given observed spectra. This inference is computationally expensive, as it requires many executions of a costly radiative transfer (RT) simulation for each set of sampled model parameters. Machine learning (ML) has recently been shown to provide a significant reduction in runtime for retrievals, mainly by training inverse ML models that predict parameter distributions, given observed spectra, albeit with reduced posterior accuracy. Here we present a novel approach to retrieval by training a forward ML surrogate model that predicts spectra given model parameters, providing a fast approximate RT simulation that can be used in a conventional Bayesian retrieval framework without significant loss of accuracy. We demonstrate our method on the emission spectrum of HD 189733 b and find good agreement with a traditional retrieval from the Bayesian Atmospheric Radiative Transfer (BART) code (Bhattacharyya coefficients of 0.9843--0.9972, with a mean of 0.9925, between 1D marginalized posteriors). This accuracy comes while still offering significant speed enhancements over traditional RT, albeit not as much as ML methods with lower posterior accuracy. Our method is ~9x faster per parallel chain than BART when run on an AMD EPYC 7402P central processing unit (CPU). Neural-network computation using an NVIDIA Titan Xp graphics processing unit is 90--180x faster per chain than BART on that CPU.

Large language models demonstrate remarkable in-context learning capabilities, adapting to new tasks without parameter updates. While this phenomenon has been successfully modeled as implicit Bayesian inference, recent empirical findings reveal a fundamental contradiction: transformers systematically violate the martingale property, a cornerstone requirement of Bayesian updating on exchangeable data. This violation challenges the theoretical foundations underlying uncertainty quantification in critical applications. Our theoretical analysis establishes four key results: (1) positional encodings induce martingale violations of order Theta(log n / n); (2) transformers achieve information-theoretic optimality with excess risk O(n^{-1/2}) in expectation over orderings; (3) the implicit posterior representation converges to the true Bayesian posterior in the space of sufficient statistics; and (4) we derive the optimal chain-of-thought length as k^* = Theta(nlog(1/varepsilon)) with explicit constants, providing a principled approach to reduce inference costs while maintaining performance. Empirical validation on GPT-3 confirms predictions (1)-(3), with transformers reaching 99\% of theoretical entropy limits within 20 examples. Our framework provides practical methods for extracting calibrated uncertainty estimates from position-aware architectures and optimizing computational efficiency in deployment.

In discriminative settings such as regression and classification there are two random variables at play, the inputs X and the targets Y. Here, we demonstrate that the Variational Information Bottleneck can be viewed as a compromise between fully empirical and fully Bayesian objectives, attempting to minimize the risks due to finite sampling of Y only. We argue that this approach provides some of the benefits of Bayes while requiring only some of the work.

Epistemic Uncertainty is a measure of the lack of knowledge of a learner which diminishes with more evidence. While existing work focuses on using the variance of the Bayesian posterior due to parameter uncertainty as a measure of epistemic uncertainty, we argue that this does not capture the part of lack of knowledge induced by model misspecification. We discuss how the excess risk, which is the gap between the generalization error of a predictor and the Bayes predictor, is a sound measure of epistemic uncertainty which captures the effect of model misspecification. We thus propose a principled framework for directly estimating the excess risk by learning a secondary predictor for the generalization error and subtracting an estimate of aleatoric uncertainty, i.e., intrinsic unpredictability. We discuss the merits of this novel measure of epistemic uncertainty, and highlight how it differs from variance-based measures of epistemic uncertainty and addresses its major pitfall. Our framework, Direct Epistemic Uncertainty Prediction (DEUP) is particularly interesting in interactive learning environments, where the learner is allowed to acquire novel examples in each round. Through a wide set of experiments, we illustrate how existing methods in sequential model optimization can be improved with epistemic uncertainty estimates from DEUP, and how DEUP can be used to drive exploration in reinforcement learning. We also evaluate the quality of uncertainty estimates from DEUP for probabilistic image classification and predicting synergies of drug combinations.

We introduced a novel method to solve Bayesian inverse problems governed by PDE equations with a hybrid two-level MCMC where we took advantage of the AI surrogate model speed and the accuracy of numerical models. We show theoretically the potential to solve Bayesian inverse problems accurately with only a small number of numerical samples when the AI surrogate model error is small. Several numerical experiment results are included which demonstrates the advantage of the hybrid method.

In semantic segmentation, the accuracy of models heavily depends on the high-quality annotations. However, in many practical scenarios such as medical imaging and remote sensing, obtaining true annotations is not straightforward and usually requires significant human labor. Relying on human labor often introduces annotation errors, including mislabeling, omissions, and inconsistency between annotators. In the case of remote sensing, differences in procurement time can lead to misaligned ground truth annotations. These label errors are not independently distributed, and instead usually appear in spatially connected regions where adjacent pixels are more likely to share the same errors. To address these issues, we propose an approximate Bayesian estimation based on a probabilistic model that assumes training data includes label errors, incorporating the tendency for these errors to occur with spatial correlations between adjacent pixels. Bayesian inference requires computing the posterior distribution of label errors, which becomes intractable when spatial correlations are present. We represent the correlation of label errors between adjacent pixels through a Gaussian distribution whose covariance is structured by a Kac-Murdock-Szeg\"{o} (KMS) matrix, solving the computational challenges. Through experiments on multiple segmentation tasks, we confirm that leveraging the spatial correlation of label errors significantly improves performance. Notably, in specific tasks such as lung segmentation, the proposed method achieves performance comparable to training with clean labels under moderate noise levels. Code is available at https://github.com/pfnet-research/Bayesian_SpatialCorr.