Variational Inference

Latent state space systems are ubiquitous in statistical modelling, arising naturally when time series are observed through noisy measurements. However, training deep state space models (DSSMs) at scale remains difficult. Two largely distinct strategies have emerged for training DSSMs. The first, auto-encoding DSSMs, trains generative models by optimising a variational lower bound. The second backpropagates through the outputs of classical sequential Monte Carlo (SMC) algorithms. Such approaches can train DSSMs for both discriminative and generative tasks, but their inherently sequential forward passes scale poorly on modern hardware. We propose \emph{parallel variational Monte Carlo} (PVMC), a new training method that bridges these paradigms and robustly trains DSSMs for both discriminative and generative tasks. Across a set of benchmark experiments, PVMC matches or exceeds state-of-the-art performance while training $10\times$ faster than the fastest competing SMC-based approach.

Predictive coding (PC) offers a local and biologically grounded alternative to backpropagation in the training of artificial neural networks, yet to date, it remains slower, and performance degrades sharply as network depth increases. We trace both problems to a single simplification: current PC networks fix the precision matrix to the identity, discarding precision-weighted prediction errors that the variational derivation requires to be fast, local, and Bayesian. We close this gap by expressing predictive coding networks as deep hierarchical Gaussian filters (HGFs) and restore precision-weighted message passing, yielding dynamic uncertainty estimates and Hebbian-compatible update rules at every layer. The resulting networks can simultaneously learn activations, weights, and precisions under a single free-energy objective, with no global error signal, and resolve inference without requiring iterations or automatic differentiation. On FashionMNIST, our solution approaches backpropagation in epoch-level wall-clock cost while converging in fewer epochs, and outperforms it on online, data efficiency, and concept-drift tasks. We thus establish that closed-form variational inference with online precision learning provides a tractable foundation for deep predictive coding networks, retaining biological and interpretative advantages, without requiring iterative relaxation or global error signals.

How should future neural reasoning systems implement extended computation? Recursive Reasoning Models (RRMs) offer a promising alternative to autoregressive sequence extension by performing iterative latent-state refinement with shared transition functions. Yet existing RRMs are largely deterministic, following a single latent trajectory and converging to a single prediction. We introduce Generative Recursive reAsoning Models (GRAM), a framework that turns recursive latent reasoning into probabilistic multi-trajectory computation. GRAM models reasoning as a stochastic latent trajectory, enabling multiple hypotheses, alternative solution strategies, and inference-time scaling through both recursive depth and parallel trajectory sampling. This yields a latent-variable generative model supporting conditional reasoning via $p_θ(y \mid x)$ and, with fixed or absent inputs, unconditional generation via $p_θ(x)$. Trained with amortized variational inference, GRAM improves over deterministic recurrent and recursive baselines on structured reasoning and multi-solution constraint satisfaction tasks, while demonstrating an unconditional generation capability. https://ahn-ml.github.io/gram-website

Reliable robotic manipulation requires control policies that can accurately represent and adapt to uncertainty arising from contact-rich interactions. Modern data-driven methods mitigate uncertainty through large-scale training and computation, and degrade significantly in performance with limited number of training samples. By contrast, classical model-based controllers are computationally efficient and reliable, but their limited ability to represent task-relevant uncertainty can hinder performance in contact-rich interactions. In this work, we propose to expand the capabilities of model-based manipulation control through more flexible uncertainty modeling that retains performance while exactly adapting to uncertainty. Our approach casts the manipulation problem as a distributionally robust control optimization and proposes a novel deterministic formulation based on Stein variational inference that preserves performance while explicitly modeling task-sensitive parameter uncertainty. As a result, the derived controllers are more aware of task sensitivities to uncertainty, yielding high reliability without compromising performance. Experimental results demonstrate up to 3$\times$ improved robustness across a range of contact-rich manipulation tasks under broad parametric uncertainty, outperforming existing model-based control methods.

Monte Carlo methods are essential across diverse scientific fields, yet their efficiency is frequently hampered by critical slowing down-a sharp increase in autocorrelation times near phase transitions. Although deep learning approaches, such as neural-network-based samplers, have been proposed to alleviate this issue, they face another serious problem: the difficulty of training the models. This difficulty partially stems from the overly general nature of original machine-learning architectures, which often ignore underlying physical symmetries and force networks to relearn them from scratch. In this paper, we demonstrate that incorporating physical priors into the model significantly enhances performance. Building upon existing strategies that integrate spin-spin interactions, we propose a framework that utilizes a prior probability distribution as a starting point for training. Our results for the Ising model, as well as for the Edwards-Anderson spin glass model, suggest that moving away from `blank slate' models in favor of physics-informed priors reduces the training burden and facilitates the simulation of larger system sizes in discrete spin models.

In GFlowNets and variational inference, it has been shown that the mean square error between target and model log probabilities is an effective, low variance, surrogate loss for training generative models. This loss has the property that when evaluated \emph{on-policy} its gradients correspond to those of the KL divergence, while \emph{off-policy} it remains a valid loss with the same global minimizer. In this work, we demonstrate that this construction can be extended to the whole family of $f$-divergences, leading to a family of losses whose on-policy gradients are that of the corresponding $f$-divergence, but retain the same global minimizer off-policy. Specifically, we show that the on-policy gradients lead to a one to one correspondence between translation invariant loss functions on the target and model log probabilities, and $f$-divergences. This equivalence allows us to design new surrogate loss functions for tuning a wide class of generative models that inherit the properties of the corresponding $f$-divergence, such as being more mode covering, whilst being applicable to off-policy data. We apply our losses on a range of tasks, including classic synthetic examples, SynFlowNets for molecule discovery, and asynchronous large language model (LLM) tuning, demonstrating that our models retain their predicted properties on- and off-policy in a wide class of generative models.

This paper addresses the problem of image denoising for grayscale images. We propose a probabilistic image generative model that combines a quadtree region-partitioning model with a mixture autoregressive model, and propose a framework that reduces MAP (maximum a posteriori)-estimation-based denoising to the maximization of a variational lower bound. To maximize this lower bound, we develop an algorithm that alternately applies variational Bayes and gradient methods. We particularly demonstrate that the gradient-based update rule can be computed analytically without numerical computation or approximation. We carried out some experiments to verify that the proposed algorithm actually removes image noise and to identify directions for future improvement.

Matrix product operator Born machines (MPO-BMs) are tractable tensor-network models for probabilistic modeling, but their efficient approximation capability remains unclear. We characterize this boundary from both negative and positive perspectives. First, we prove that KL approximation is NP-hard for MPO-BMs in the continuous setting, ruling out universal efficient approximation in the worst case. Second, for score-based variational inference, we show that, under a locality and spectral-gap conditions on the loss-induced Hamiltonian, structured targets (e.g., path-graph Markov random fields) admit MPO-BM approximations with polynomial bond dimension and provable KL guarantees. Third, under the same locality structure, we prove that polynomially many score queries suffice to estimate the induced Hamiltonian and obtain such guarantees. Our results provide a theoretical characterization of when MPO-BMs are fundamentally hard to approximate and when they become efficiently learnable.

Modelling extreme events and heavy-tailed phenomena is central to building reliable predictive systems in domains such as finance, climate science, and safety-critical AI. While Lévy processes provide a natural mathematical framework for capturing jumps and heavy tails, Bayesian inference for Lévy-driven stochastic differential equations (SDEs) remains intractable with existing methods: Monte Carlo approaches are rigorous but lack scalability, whereas neural variational inference methods are efficient but rely on Gaussian assumptions that fail to capture discontinuities. We address this tension by introducing a neural exponential tilting framework for variational inference in Lévy-driven SDEs. Our approach constructs a flexible variational family by exponentially reweighting the Lévy measure using neural networks. This parametrization preserves the jump structure of the underlying process while remaining computationally tractable. To enable efficient inference, we develop a quadratic neural parametrization that yields closed-form normalization of the tilted measure, a conditional Gaussian representation for stable processes that facilitates simulation, and symmetry-aware Monte Carlo estimators for scalable optimization. Empirically, we demonstrate that the method accurately captures jump dynamics and yields reliable posterior inference in regimes where Gaussian-based variational approaches fail, on both synthetic and real-world datasets.

We consider the active learning problem where the goal is to learn an unknown function with low prediction error under an unknown Boltzmann distribution induced by the function itself. This self-induced weighting arises naturally in problems such as potential energy surface (PES) modeling in computational chemistry, yet poses unique challenges as the target distribution is unknown and its partition function is intractable. We propose \texttt{AB-SID-iVAR}, a Gaussian Process-based acquisition function that approximates the intractable Bayesian target distribution in closed form while avoiding partition function estimation, and is applicable to both discrete and continuous input domains. We also analyze a Thompson sampling alternative (\texttt{TS-SID-iVAR}) as a higher variance Monte Carlo variant. Despite the unknown target, under mild conditions, we establish that the terminal prediction error vanishes with high probability, and provide a tighter average-case guarantee. We demonstrate consistent improvements over existing approaches in this setting on synthetic benchmarks and real-world PES modeling and drug discovery tasks.

Many systems in physics, engineering, and biology exhibit multiscale stochastic dynamics, where low-dimensional slow variables evolve under the influence of high-dimensional fast processes. In practice, observations are often limited to a single trajectory of the slow component, while the fast dynamics remain unobserved, making statistical learning challenging. Approaches based on partial differential equations (PDE), such as Fokker-Planck formulations, aim to characterize the evolution of probability densities, typically requiring dense space-time data or grid-based solvers. In contrast, we adopt a trajectory-based perspective and develop a data-driven framework for learning effective stochastic dynamics from a single observed path. We model the dynamics by coupled multiscale stochastic differential equations (SDEs) and first obtain a principled model reduction through stochastic averaging. Unlike generic model reduction techniques such as PCA, this respects the dynamical structure of the original system and explicitly incorporates the interaction between slow and fast scales. A central challenge, however, is that the reduced model depends on the invariant distribution of the fast process, which is a solution to an intractable and often unknown PDE. We introduce a novel learning framework that parameterizes the invariant distribution using normalizing flows, enabling expressive density modeling in the latent fast-variable space. The flow is trained end-to-end by optimizing a penalized likelihood objective induced by the reduced stochastic dynamics. Furthermore, we develop a Bayesian variational inference procedure for uncertainty quantification, employing a second normalizing flow to approximate the posterior distribution over model parameters. This yields a scalable approach to capturing epistemic uncertainty in multiscale systems.

Large language models rely on multihead attention, but interactions among heads remain poorly understood. We apply the Game Theoretic Free Energy Principle (GTFEP): a framework casting multiagent systems as distributed variational inference to analyze attention heads as bounded rational agents. According to GTFEP, each head minimizes its variational free energy, and collective behavior follows a Gibbs distribution over coalition structures whose energy is decomposed into Harsanyi dividends. Using a tractable approximation (uniform prior, deterministic dynamics), coalition free energy reduces to joint Shannon entropy of discretized head outputs (argmax key index). Pairwise dividends become mutual information (nonnegative), while triple dividends correspond to interaction information and can be negative. On BERT, GPT2, and Llama with GSM8K, triple dividends are consistently negative, revealing higher order redundancy. The Nash FEP correspondence guarantees that stationary points of collective free energy are epsilon Nash equilibria; thus, heads with negligible contribution can be pruned with minimal performance loss. Pruning heads with low marginal contribution reduces computational cost with minimal performance loss: for example, pruning 20% of heads in GPT2 reduces FLOPs by 18%, increases throughput by 22%, and raises perplexity only modestly (from 28.4 to 33.4 on GSM8K). Our work shows GTFEP provides a principled foundation for analyzing and optimizing transformer architectures.

Recent advancements in agentic test-time scaling allow models to gather environmental feedback before committing to final actions. A key limitation of existing methods is that they typically employ undifferentiated exploration strategies, lacking the ability to adaptively distinguish when exploration is truly required. In this paper, we propose an exploration-aware reinforcement learning framework that enables LLM agents to adaptively explore only when uncertainty is high. Our method introduces a fine-grained reward function via variational inference that explicitly evaluates exploratory actions by estimating their potential to improve future decision-making, together with an exploration-aware grouping mechanism that separates exploratory actions from task-completion actions during optimization. By targeting informational gaps, this design allows agents to explore selectively and transition to execution as soon as the task context is clear. Empirically, we demonstrate that our approach achieves consistent improvements across a range of challenging text-based and GUI-based agent benchmarks. Code is available at https://github.com/HansenHua/EAPO-ICML26 and models are available at https://huggingface.co/hansenhua/EAPO-ICML26.

Large Language Models (LLMs) rely on safety alignment to obey safe requests while refusing harmful ones. However, traditional refusal mechanisms often lead to "rigid rejection," where a general template (e.g., "I cannot fulfill this request") indiscriminately triggers refusals and severely undermines the naturalness of interactions between humans and LLMs. To address this issue, LANCE is proposed in this paper to ensure safe yet flexible and natural responses via label enhancement. Specifically, LANCE employs variational inference to perform label enhancement, predicting a continuous distribution across multiple rejection categories. These fine-grained rejection distributions provide multi-way textual gradients for a refinement model to neutralize the hazardous elements in the prompt, so that the LLMs could generate safe responses that avoid rigid rejections while preserving the naturalness of interactions. Experiments demonstrate that LANCE significantly alleviates the rigid rejection problem while maintaining high security standards, significantly outperforming existing baseline models in terms of helpfulness and naturalness of responses.

Black-Box Variational Inference (BBVI) typically relies on Stochastic Gradient Descent (SGD) to optimize the Evidence Lower Bound (ELBO). However, the stochastic gradients in BBVI inherently exhibit unbounded variance, violating standard assumptions and instead satisfying the weaker Blum-Gladyshev (BG) condition, where variance grows quadratically with distance from the optimum. In this paper, we bridge the gap between stochastic optimization theory and the practical instances of BBVI. Focusing on the broad elliptic location-scale family of parameterized distributions, we offer two main contributions. First, we prove the existence of an ELBO solution, a foundational property usually assumed a priori in the literature. Second, we establish comprehensive convergence guarantees spanning finite-time and asymptotic regimes for Minibatch Projected SGD (PSGD) equipped with dynamic batching and preconditioning under the BG condition. Our theoretical framework demonstrates that dynamic batching combined with preconditioning systematically enables rigorous guarantees even in complex settings. We illustrate our theoretical findings with numerical results, highlighting the efficacy of our approach for modern inference tasks.

Stochastic trajectory optimization methods like STOMP enable planning with non-differentiable costs, offering substantial flexibility over gradient-based approaches. We show that STOMP implicitly minimizes the KL divergence from a Boltzmann trajectory distribution, revealing an elegant Variational Inference (VI) structure underlying its updates. Building on this insight, we propose the \textit{Proximal Inference for Stochastic Trajectory Optimization} (PISTO) algorithm that stabilizes the updates by augmenting the objective with a KL regularization between successive Gaussian proposals. This proximal formulation admits a trust-region interpretation and yields closed-form mean updates computable as expectations under a surrogate distribution. We estimate these expectations via importance-weighted Monte Carlo sampling, producing a simple, derivative-free algorithm that inherits STOMP's ability to handle non-differentiable and discontinuous costs without modification. On robot arm motion planning benchmarks, PISTO achieves an 89% success rate -- outperforming CHOMP (63%) and STOMP (68%) -- while producing shorter, smoother paths at twice the speed of competing stochastic methods. We further validate PISTO on contact-rich MuJoCo locomotion and manipulation tasks, where it consistently outperforms both CEM and MPPI baselines in reward.

Stochastic differential equations (SDEs) provide a flexible framework for modeling temporal dynamics in partially observed systems. A central task is to calibrate such models from data, which requires inferring latent trajectories and parameters from sparse, noisy observations. Classical smoothing methods for this problem are often limited by path degeneracy and poor scalability. In this work, we developed a novel method based on characterization of the posterior SDE in terms of conditional backward-in-time score defined as the gradient of a function solving a Kolmogorov backward equation with multiplicative updates at observation times. We learn this conditional score using neural networks trained to satisfy both the governing PDE and the observation-induced jump conditions, thereby integrating continuous-time dynamics with discrete Bayesian updates. The resulting score induces a posterior SDE with the same diffusion coefficient but a modified drift, enabling efficient posterior trajectory sampling. We further derive a likelihood-based objective for learning the SDE parameters, yielding an evidence lower bound (ELBO) for joint state smoothing and parameter estimation. This leads to a variational EM-style procedure, where the neural conditional score is optimized to approximate the smoothing distribution, followed by a maximization step over the SDE parameters using samples from the induced posterior. Experiments on nonlinear systems demonstrate accurate and stable inference with a very few observations demonstrating significant improved scalability compared to classical MCMC methods.

Bayesian predictive inference propagates parameter uncertainty to quantities of interest through the posterior-predictive distribution. In practice, this is typically performed using a two-stage procedure: first approximating the posterior distribution of model parameters, and then propagating posterior samples through the predictive model via Monte Carlo simulation. This sequential workflow can be computationally demanding, particularly for high-fidelity models such as those governed by partial differential equations. We propose a variational Bayesian framework that directly targets the posterior-predictive distribution and jointly learns variational approximations of both the posterior and the corresponding predictive distribution. The formulation introduces a variational upper bound on the Kullback--Leibler divergence together with moment-based regularization terms. The variational distributions are trained in an amortized manner, shifting computational effort to an offline stage and enabling efficient online inference. Numerical experiments ranging from analytical benchmarks to a finite-element solid mechanics problem demonstrate that the proposed method achieves more accurate predictive distributions than conventional two-stage variational inference, while substantially reducing the cost of online predictive inference.

Federated learning (FL) lets distributed nodes train a shared model without exchanging their raw data, but in privacy-sensitive deployments medical sensors, IoT devices, wearables the protection offered by keeping data local is incomplete: gradients, model updates, and the released representations themselves can leak sensitive attributes. We propose the \emph{Gaussian Privacy Protector} (GPP), a data-release framework for continuous, high-dimensional inputs that learns a stochastic encoder mapping raw data to a low-dimensional sanitized representation. The encoder is trained against a variational lower bound on the mutual information between the released representation and a designated sensitive attribute, while a separate cross-entropy term preserves a designated utility attribute, with a Lagrange multiplier $β$ controlling the trade-off. We then extend GPP to the federated setting, in which each client trains a local encoder, sensitive labels never leave the client, and the aggregator receives only sanitized representations giving instance-level privacy protection in addition to the standard ``raw data stays local'' guarantee of FL. We evaluate GPP on MNIST (digit-sum utility, parity sensitive), CelebA (smiling vs.\ gender), and HAPT-Recognition (activity vs.\ subject identity). Across all three benchmarks, GPP attains utility within roughly one percentage point of an unconstrained autoencoder baseline while reducing the adversary's AUC to near random guessing.

Symbolic regression discovers explicit, interpretable equations without assuming a functional form in advance. A Bayesian approach strengthens this through probability distributions over candidate expressions, thus quantifying uncertainty in the presence of noisy and limited data. Deep Symbolic Regression (DSR) uses a neural network to generate symbolic expressions, but it is designed to identify a single best-fitting expression rather than infer a posterior distribution over models. We introduce Deep Variational Inference Symbolic Regression (DVISR), a variational Bayesian extension of DSR. DVISR replaces the original reward with the integrand of the evidence lower bound. It also extends the network architecture to output distributions over constants within expressions, enabling posterior inference over both expression trees and their associated constants. We show that DVISR can recover the true posterior in simple settings, both with and without constant tokens, and we examine how its performance changes as the size of the expression space increases. These results position DVISR as a step toward scalable Bayesian symbolic regression with uncertainty over full symbolic models.

Collective intelligence emerges across biological, physical, and artificial systems without central coordination, yet a unifying principle governing such behaviour remains elusive. The Free Energy Principle explains how individual agents adapt through variational inference, while game theory formalises strategic interactions. Here we introduce the Game-Theoretic Free Energy Principle, a unified framework showing that multi-agent systems performing local free-energy minimisation implicitly implement a stochastic game. We prove that, under bounded rationality and local information constraints, stationary points of collective free energy correspond to approximate Nash equilibria of an induced game. Conversely, a broad class of cooperative games admits a variational representation in which equilibria arise as Gibbs distributions over coalitions, establishing a bridge between Bayesian inference and strategic interaction. To characterise higher-order effects, we introduce a free-energy formulation of the Harsanyi dividend, isolating irreducible multi-agent synergy. This yields a predictive theory of cooperation, including a falsifiable non-monotonic relationship between sensory precision and agent influence. We validate this prediction across neural, biological, and artificial multi-agent systems. These results identify a common variational principle underlying inference, thermodynamics, and game-theoretic equilibrium.

The Probabilistic Transformer (PT) establishes that the Transformer's self-attention plus its feed-forward block is mathematically equivalent to Mean-Field Variational Inference (MFVI) on a Conditional Random Field (CRF). Under this equivalence the Transformer ceases to be a black-box neural network and becomes a programmable factor graph: graph topology, factor potentials, and the message-passing schedule are all explicit and inspectable primitives that can be engineered. PT was originally developed for natural language and in this report we investigate its potential for time series. We first lift PT into the Spatial-Temporal Probabilistic Transformer (ST-PT) to repair PT's missing channel axis and weak per-step semantics, and adopt ST-PT as a shared cornerstone backbone. We then identify three distinct properties that PT/ST-PT offers as a factor-graph model and derive three Research Questions, one per property, that probe how each property can be exploited in time series: RQ1. The graph topology and potentials are direct programmable primitives. Can this be used to inject symbolic time-series priors into ST-PT through structural graph modifications, especially under data scarcity and noise? RQ2. The CRF's factor matrices are the operator's potentials. Can an external condition program these factor matrices on a per-sample basis, so that conditional generation becomes structural rather than feature-level modulation of a fixed one? RQ3. Each MFVI iteration is a Bayesian posterior update on the factor graph. Can this turn the latent transition of latent-space AutoRegressive (AR) forecasting from an opaque MLP into a principled posterior update, and can a CRF teacher distill its latents into the AR student to counter cumulative error? We give one empirical study per question. Together, these three studies position ST-PT as a programmable framework for time-series modeling.

Contact variability, sensing uncertainty, and external disturbances make grasp execution stochastic. Expected-quality objectives ignore tail outcomes and often select grasps that fail under adverse contact realizations. Risk-sensitive POMDPs address this failure mode, but many use particle-filter beliefs that scale poorly, obstruct gradient-based optimization, and estimate Conditional Value-at-Risk (CVaR) with high-variance approximations. We instead formulate grasp acquisition as variational inference over latent contact parameters and object pose, representing the belief with a differentiable Gaussian mixture. We use Gumbel-Softmax component selection and location-scale reparameterization to express samples as smooth functions of the belief parameters, enabling pathwise gradients through a differentiable CVaR surrogate for direct optimization of tail robustness. In simulation, our variational neural belief improves robust grasp success under contact-parameter uncertainty and exogenous force perturbations while reducing planning time by roughly an order of magnitude relative to particle-filter model-predictive control. On a serial-chain robot arm with a multifingered hand, we validate grasp-and-lift success under object-pose uncertainty against a Gaussian baseline. Both methods succeed on the tested perturbations, but our controller terminates in fewer steps and less wall-clock time while achieving a higher tactile grasp-quality proxy. Our learned belief also calibrates risk more accurately, keeping mean absolute calibration error below 0.14 across tested simulation regimes, compared with 0.58 for a Cross-Entropy Method planner.

The marginal likelihood, also known as the evidence, is regarded as a mathematical embodiment of Occam's razor, enabling model selection that avoids overfitting. The evidence lower bound (ELBO) objective from variational inference has also been used for similar purposes. Prior work has shown that restricting the approximate posterior family via a mean-field approximation can lead the ELBO to underfit. In this paper, we show how ELBO-based hyperparameter learning in a simple over-parameterized regression model can also produce overfitting, depending on the assumed rank of the covariance matrix in a Gaussian approximate posterior. Surprisingly, among only the underfit and overfit options, Bayesian model selection via the evidence itself sometimes prefers the overfit version, while the ELBO does not. Bayesian practitioners hoping to scale to large models should be cautious about how reduced-rank assumptions needed for tractability may impact the potential for model selection.

Machine Learning is becoming more prevalent in science and engineering, but many approaches do not provide meaningful uncertainty estimates and predictions may also violate known physical knowledge. We propose a Bayesian framework to embed linear relationships across inputs and outputs into the learning process, whilst characterizing full predictive uncertainty over both the model parameters and the domain knowledge. We evaluated our method on learning the single particle battery model subject to voltage and energy balances, showing its ability to provide reduced credible intervals and constraint violations compared to standard Bayesian neural networks based on variational inference.

Bayesian finite mixture models can identify discrete risk clusters (low-risk vs. high-risk equipment), but face three critical bottlenecks: (1) insufficient degradation signals from coarse state discretization, (2) unstable cluster identification when data inherently supports fewer clusters than explored, and (3) computational infeasibility of Markov Chain Monte Carlo (MCMC) methods for production deployment (7+ hours per model). We propose a practical framework combining (1) 8-state global percentile discretization that amplifies degradation events, (2) 30-dimensional feature engineering integrating statistical trends (22 features), continuous health indicators, and text embeddings (PCA-compressed to 3 dimensions), (3) interpretable model selection rules enforcing minimum cluster share and separation alongside WAIC, and (4) Automatic Differentiation Variational Inference (ADVI) with full-rank covariance for stable, fast estimation. Applied to 280 industrial pump equipment with 104,703 inspection records, we demonstrate: (1) Random effect models (baseline) show ADVI and NUTS produce nearly identical estimates with 15$\times$ speedup, validating ADVI accuracy. (2) Finite mixture models identify optimal number of clusters with interpretability constraints. (3) NUTS exhibits severe convergence issues and label switching, while ADVI provides stable results in 84$\times$ less time. We contributed that (1) First demonstration that fine-grained state discretization (8-state) is essential for mixture model stability in survival analysis.(2) Comprehensive feature engineering strategy combining statistical, continuous, and semantic signals. (3) Practical interpretability rules preventing overfitting in automated model selection. (4) Empirical evidence that ADVI outperforms NUTS for finite mixture models in terms of convergence, stability, and computational efficiency.

When approximating an intractable density via variational inference (VI) the variational family is typically chosen as a simple parametric family that very likely does not contain the target. This raises the question: Under which conditions can we recover characteristics of the target despite misspecification? In this work, we extend previous theoretical results on robust VI with location-scale families under target symmetries in two substantial ways: (1) We open them up to a wider range of divergences by providing sufficient conditions for exact recovery of the target mean and correlation matrix when using the forward Kullback-Leibler divergence and $α$-divergences. (2) By doing so, we find that we can drop the restrictive assumption of a log-concave target made in previous work, allowing us to give guarantees for a wider range of targets, including multi-modal ones. In our experiments, we show how our guarantees can serve as guidelines for the choice of the variational family and $α$-value and we illustrate on a diverse set of examples how and why optimization can fail in the absence of our sufficient conditions.

Variational inference (VI) is a central tool in modern machine learning, used to approximate an intractable target density by optimising over a tractable family of distributions. As the variational family cannot typically represent the target exactly, guarantees on the quality of the resulting approximation are crucial for understanding which of its properties VI can faithfully capture. Recent work has identified instances in which symmetries of the target and the variational family enable the recovery of certain statistics, even under model misspecification. However, these guarantees are inherently problem-specific and offer little insight into the fundamental mechanism by which symmetry forces statistic recovery. In this paper, we overcome this limitation by developing a general theory of symmetry-induced statistic recovery in variational inference. First, we characterise when variational minimisers inherit the symmetries of the target and establish conditions under which these pin down identifiable statistics. Second, we unify existing results by showing that previously known statistic recovery guarantees in location-scale families arise as special cases of our theory. Third, we apply our framework to distributions on the sphere to obtain novel guarantees for directional statistics in von Mises-Fisher families. Together, these results provide a modular blueprint for deriving new recovery guarantees for VI in a broad range of symmetry settings.

Classical mixture models (MMs) are widely used tractable proposals for approximate inference settings such as variational inference (VI) and importance sampling (IS). Recently, mixture models with negative coefficients, called subtractive mixture models (SMMs), have been proposed as a potentially more expressive alternative. However, how to effectively use SMMs for VI and IS is still an open question as they do not provide latent variable semantics and therefore cannot use sampling schemes for classical MMs. In this work, we study how to circumvent this issue by designing several expectation estimators for IS and learning schemes for VI with SMMs, and we empirically evaluate them for distribution approximation. Finally, we discuss the additional challenges in estimation stability and learning efficiency that they carry and propose ways to overcome them. Code is available at: https://github.com/april-tools/delta-vi.

The fundamental limit of natural signal compression has traditionally been characterized by classical rate-distortion (RD) theory through the tradeoff between coding rate and reconstruction distortion, while the rate-distortion-perception (RDP) framework introduces a divergence-based measure of perceptual quality as a modeling principle, leaving its theoretical origin unclear. In this paper, motivated by a synonymity-based semantic information perspective, we reformulate perceptual reconstruction as recovering any admissible sample within an ideal synonymous set (synset) associated with the source, rather than the source sample itself, and establish a synonymous source coding architecture. On this basis, we develop a synonymous variational inference (SVI) analysis framework with a synonymous variational lower bound (SVLBO) for tractable analysis of synset-oriented compression. Within this framework, we establish a synonymity-perception consistency principle, showing that optimal identification of semantic information is theoretically consistent with perceptual optimization. Based on this result, we further derive a tight-bound synonymous source coding rate characterization and show that its Jensen-limit relaxation leads to a synonymous rate-distortion-perception form for practical optimization. These analytical results show that the distributional divergence term arises naturally from the synset-based reconstruction objective, clarify its compatibility with existing RDP formulations and classical RD theory, and suggest the potential advantages of synonymous source coding.

Image registration is an ill-posed dense vision task, where multiple solutions achieve similar loss values, motivating probabilistic inference. Variational inference has previously been employed to capture these distributions, however restrictive assumptions about the posterior form can lead to poor characterisation, overconfidence and low-quality samples. More flexible posteriors are typically bottlenecked by the complexity of high-dimensional covariance matrices required for dense 3D image registration. In this work, we present a memory and computationally efficient inference method, Structured SIR, that enables expressive, multi-modal, characterisation of uncertainty with high quality samples. We propose the use of a Sampled Importance Resampling (SIR) algorithm with a novel memory-efficient high-dimensional covariance parameterisation as the sum of a low-rank covariance and a sparse, spatially structured Cholesky precision factor. This structure enables capturing complex spatial correlations while remaining computationally tractable. We evaluate the efficacy of this approach in 3D dense image registration of brain MRI data, which is a very high-dimensional problem. We demonstrate that our proposed method produces uncertainty estimates that are significantly better calibrated than those produced by variational methods, achieving equivalent or better accuracy. Crucially, we show that the model yields highly structured multi-modal posterior distributions, enable effective and efficient uncertainty quantification.

Symbolic regression (SR) has gained recent traction in AI-driven scientific discovery for learning closed-form physical laws. Yet existing methods are dominated by heuristic search or data-intensive approaches that often assume low-noise regimes and lack principled uncertainty quantification, while fully probabilistic SR formulations remain scarce. We introduce a scalable probabilistic framework for SR, VaSST, based on variational inference. VaSST uses soft symbolic trees, a continuous relaxation of symbolic expression trees in which discrete operator and feature assignments are replaced by probability distributions over allowable components. This transforms combinatorial symbolic search through an astronomically large expression space into efficient gradient-based optimization while preserving a coherent probabilistic interpretation. The learned soft representations induce posterior distributions over symbolic structures, enabling uncertainty quantification across plausible symbolic forms through posterior-aware symbolic model selection. On simulated experiments and the Feynman Symbolic Regression Database, VaSST achieves strong structural recovery and predictive accuracy compared to state-of-the-art competing SR methods.

Evidential Deep Learning (EDL) is a popular framework for uncertainty-aware classification that models predictive uncertainty via Dirichlet distributions parameterized by neural networks. Despite its popularity, its theoretical foundations and behavior under distributional shift remain poorly understood. In this work, we provide a principled statistical interpretation by proving that EDL training corresponds to amortized variational inference in a hierarchical Bayesian model with a tempered pseudo-likelihood. This perspective reveals a major drawback: standard EDL conflates epistemic and aleatoric uncertainty, leading to systematic overconfidence on out-of-distribution (OOD) inputs. To address this, we introduce Density-Informed Pseudo-count EDL (DIP-EDL), a new parametrization that decouples class prediction from the magnitude of uncertainty by separately estimating the conditional label distribution and the marginal covariate density. This separation preserves evidence in high-density regions while shrinking predictions toward a uniform prior for OOD data. Theoretically, we prove that DIP-EDL achieves asymptotic concentration. Empirically, we show that our method enhances interpretability and improves robustness and uncertainty calibration under distributional shift.

This paper proposes a novel Variational Graph-to-Scheduler (VG2S) framework for solving the Job Shop Scheduling Problem (JSSP), a critical task in manufacturing that directly impacts operational efficiency and resource utilization. Conventional Deep Reinforcement Learning (DRL) approaches often face challenges such as non-stationarity during training and limited generalization to unseen problem instances because they optimize representation learning and policy execution simultaneously. To address these issues, we introduce variational inference to the JSSP domain for the first time and derive a probabilistic objective based on the Evidence of Lower Bound (ELBO) with maximum entropy reinforcement learning. By mathematically decoupling representation learning from policy optimization, the VG2S framework enables the agent to learn robust structural representations of scheduling instances through a variational graph encoder. This approach significantly enhances training stability and robustness against hyperparameter variations. Extensive experiments demonstrate that the proposed method exhibits superior zero-shot generalization compared with state-of-the-art DRL baselines and traditional dispatching rules, particularly on large-scale and challenging benchmark instances such as DMU and SWV.

Deep Bayesian reinforcement learning adapts to unseen tasks by inferring latent transition and reward models, but existing methods typically rely on variational posteriors and evidence lower bounds, introducing approximation error and unstable task representations. We introduce GLiBRL, a deep Bayesian RL framework that combines generalised linear task models with learnable non-linear basis functions. GLiBRL features conjugate Bayesian inference, yielding exact, sequential posterior updates over task parameters and model noise, together with a closed-form marginal likelihood that eliminates variational inference. The update is naturally permutation-invariant, allowing GLiBRL to integrate with both off- and on-policy algorithms. GLiBRL also learns task representation admitting an exact kernel identity, relating distances between task representations to kernel discrepancies over the task contexts. Compared against eight representative or recent meta reinforcement learning methods, GLiBRL achieves the highest aggregate zero-shot test performance on both the MuJoCo locomotion and MetaWorld manipulation benchmarks.

We present a class of algorithms for state estimation in nonlinear, non-Gaussian state-space models. Our approach is based on a variational Lagrangian formulation that casts Bayesian inference as a sequence of entropic trust-region updates subject to dynamic consistency constraints. This framework gives rise to a family of forward-backward algorithms whose structure is determined by the chosen factorization of the variational posterior. By focusing on Gauss--Markov approximations, we derive recursive schemes with favorable computational complexity. For general nonlinear, non-Gaussian models, we close the recursions using generalized statistical linear regression and Fourier--Hermite moment matching.

In many real-world applications of regression, conditional probability estimation, and uncertainty quantification, exploiting symmetries rooted in physics or geometry can dramatically improve generalization and sample efficiency. While geometric deep learning has made empirical advances by incorporating symmetry and geometry priors, less attention has been given to statistical learning guarantees. In this paper, we introduce an equivariant representation learning framework that simultaneously addresses regression, conditional probability estimation, and uncertainty quantification while providing first-of-its-kind non-asymptotic statistical learning guarantees. Grounded in operator and group representation theory, our framework approximates the spectral decomposition of the conditional expectation operator, building representations that are both equivariant and disentangled along independent symmetry quotient groups. Empirical evaluations on synthetic datasets and real-world robotics applications confirm the potential of our approach, matching or outperforming existing equivariant baselines in regression while providing well-calibrated uncertainty estimates.

Otto's Wasserstein gradient flow of the inclusive (forward) Kullback--Leibler (KL) divergence offers a principled framework for analyzing statistical inference algorithms, yet algorithms targeting the exclusive (reverse) KL divergence are rarely studied with such tools. We establish a unified gradient-flow and PDF framework for inclusive KL inference. We show that maximum mean discrepancy minimization can be viewed as inclusive KL inference with an approximate gradient estimator, and we develop the Fisher--Rao and Wasserstein--Fisher--Rao gradient flows that directly target the inclusive KL divergence. Restricting these flows to the manifold of Gaussian distributions yields explicit gradient-flow ODEs, providing a foundation for Gaussian variational inference. Building on this viewpoint, we further introduce a local-estimator Wasserstein gradient flow whose velocity is obtained by local nonparametric regression, free of density-ratio evaluation or kernel gradients, improving the algorithmic performance over the MMD-based particle method.

Vanilla variational inference finds an optimal approximation to the Bayesian posterior distribution, but even the exact Bayesian posterior is often not meaningful under model misspecification. We propose predictive variational inference (PVI): a general inference framework that seeks and samples from an optimal posterior density such that the resulting posterior predictive distribution is as close to the true data generating process as possible, while this closeness is measured by multiple scoring rules. By optimizing the objective, the predictive variational inference is generally not the same as, or even attempting to approximate, the Bayesian posterior, even asymptotically. Rather, we interpret it as implicit hierarchical expansion. Further, the learned posterior uncertainty detects heterogeneity of parameters among the population, enabling automatic model diagnosis. This framework applies to both likelihood-exact and likelihood-free models. We demonstrate its application in real data examples.

Obtaining a reliable estimate of the joint probability mass function (PMF) of a set of random variables from observed data is a significant objective in statistical signal processing and machine learning. Modelling the joint PMF as a tensor that admits a low-rank canonical polyadic decomposition (CPD) has enabled the development of efficient PMF estimation algorithms. However, these algorithms require the rank (model order) of the tensor to be specified beforehand. In real-world applications, the true rank is unknown. Therefore, an appropriate rank is usually selected from a candidate set either by observing validation errors or by computing various likelihood-based information criteria, a procedure that could be costly in terms of computational time or hardware resources, or could result in mismatched models which affect the model accuracy. This paper presents a novel Bayesian framework for estimating the low-rank components of a joint PMF tensor and simultaneously inferring its rank from the observed data. We specify a Bayesian PMF estimation model and employ appropriate prior distributions for the model parameters, allowing the rank to be inferred without cross-validation.We then derive a deterministic solution based on variational inference (VI) to approximate the posterior distributions of various model parameters. Numerical experiments involving both synthetic data and real classification and item recommendation data illustrate the advantages of our VI-based method in terms of estimation accuracy, automatic rank detection, and computational efficiency.

In this paper, we propose a novel locally statistical variational active contour model based on I-divergence-TV denoising model, which hybrides geodesic active contour (GAC) model with active contours without edges (ACWE) model, and can be used to segment images corrupted by multiplicative gamma noise. By adding a diffusion term into the level set evolution (LSE) equation of the proposed model, we construct a reaction-diffusion (RD) equation, which can gradually regularize the level set function (LSF) to be piecewise constant in each segment domain and gain the stable solution. We further transform the proposed model into a general ROF model by adding a proximity term ,and it can be solved by a fast denoising algorithm proposed by Jia-Zhao or soved by BM3D and NLM denoising algorithm, which also provide a unified solution framework for formally generalized-ROF-like subproblems arising in multivariate splitting algorithms.

This paper builds bridges between two families of probabilistic algorithms: (hierarchical) variational inference (VI), which is typically used to model distributions over continuous spaces, and generative flow networks (GFlowNets), which have been used for distributions over discrete structures such as graphs. We demonstrate that, in certain cases, VI algorithms are equivalent to special cases of GFlowNets in the sense of equality of expected gradients of their learning objectives. We then point out the differences between the two families and show how these differences emerge experimentally. Notably, GFlowNets, which borrow ideas from reinforcement learning, are more amenable than VI to off-policy training without the cost of high gradient variance induced by importance sampling. We argue that this property of GFlowNets can provide advantages for capturing diversity in multimodal target distributions.

We propose a novel deterministic sampling method, EVI-MMD, to approximate a target distribution $ρ^*$ by minimizing the kernel discrepancy, also known as the Maximum Mean Discrepancy (MMD). Leveraging the energetic variational inference framework (Wang et al., 2021), we transform the MMD minimization problem into solving a dynamic system of Ordinary Differential Equations (ODEs) for particles. The implicit Euler scheme is employed to solve the ODE system, leading to a proximal minimization problem at each iteration, which is efficiently addressed using optimization algorithms such as L-BFGS. A key innovation of our method is a dynamic bandwidth selection strategy for the Gaussian kernel, which, although heuristic at this stage, represents a meaningful step toward addressing a long-standing challenge in kernel-based methods. Comprehensive numerical experiments demonstrate that this adaptive bandwidth significantly enhances the performance of EVI-MMD. We apply the EVI-MMD algorithm to two types of sampling problems: (1) when the target distribution is fully specified by a density function, and (2) the ``two-sample problem,'' where only training data are available. In the latter case, EVI-MMD serves as a generative model, producing new samples that faithfully replicate the distribution of the training data. With carefully tuned parameters, EVI-MMD outperforms several existing methods in both scenarios.

Variational inference, as an alternative to Markov chain Monte Carlo sampling, has played a transformative role in enabling scalable computation for complex Bayesian models. Nevertheless, existing approaches often depend on either rigid model-specific formulations or stochastic black-box optimization routines. Tangent approximation is a principled class of structured variational methods that exploits the geometry of the underlying probability model. However, its utility has largely been confined to logistic regression and related modeling regimes. In this article, we propose a novel variational framework based on tangent transformation for a broad class of probability models characterized by strongly super-Gaussian likelihoods. Our method leverages convex duality to construct tangent minorants of the log-likelihood, thereby inducing conjugacy with Gaussian priors over model parameters in an otherwise intractable setup. Under mild assumptions on the data-generating mechanism, we establish algorithmic convergence guarantees, a contribution that stands in contrast to the limited theoretical assurances typically available for black-box variational methods. Additionally, we derive near-parametric variational risk bounds. Superior performance of our proposed methodology is illustrated on simulated and real-data scenarios that challenge state-of-the-art variational algorithms in terms of scalability and their ability to consistently capture complex underlying data structure.