Outliers can substantially distort Gaussian process regression (GPR) due to its conventional Gaussian observation likelihood, leading to inaccurate model learning and prediction. To address this limitation, this article introduces a generative GPR model that captures observation-specific contamination and adaptively mitigates the influence of outliers. Subsequently, a variational generalized expectation-maximization procedure is used to learn the latent variables and GPR model parameters. Experiments on synthetic and real datasets under different contamination settings demonstrate that the proposed method remains competitive with-and in several cases outperforms-robust GPR baselines in prediction accuracy. Moreover, the proposed method shares the cubic computational scaling of the compared GPR methods.
Mykola Lukashchuk, Kyrylo Yemets, Alex Ledbetter +1cs.LG cs.AI
We show that the natural-gradient stationary condition of variational inference has an edge-local form on a Forney-style factor graph. We start from the Bethe free energy and constrain a selected edge marginal to an exponential family. At a stationary point, the natural parameter of that edge equals the sum of two projected messages, one from each incident factor. Each projected message is the natural-gradient projection of the exact belief-propagation log-message at the current receiving marginal, or equivalently, the gradient of its expectation in the so-called mean coordinates. We call the resulting scheme natural-gradient message passing (NGMP). The rule is local; each edge may carry its own exponential family, and the message a factor sends depends on the marginal that receives it. Compared with variational message passing, NGMP keeps the part of the exact message that the receiving family can represent instead of averaging the factor under the neighboring beliefs. The two coincide when the uncertainty on the edges entering a non-conjugate factor vanishes, and NGMP is more accurate when that uncertainty persists, for example, along a partially observed latent chain or when parameters are filtered through successive data batches. Experiments on Poisson smoothing, heteroskedastic regression, and hourly ETTh forecasting confirm this and show that the gain appears mainly in uncertainty calibration.
Incomplete multi-view clustering (IMVC) aims to uncover shared cluster structures from data with partially observed views. Although recent imputation-free methods based on variational inference demonstrate robustness to missing views, they commonly rely on a conditional independence assumption across views in the posterior aggregation stage, which fails to capture the inherently structured and potentially correlated nature of multi-view data. In this paper, we propose a variational framework that explicitly goes beyond this assumption by introducing a learnable cross-view correlation structure. Specifically, we explicitly model and learn correlations between views by utilizing the covariance structure of posterior estimation errors during aggregation. To facilitate robust and efficient learning, the correlation matrix is parameterized through a normalized Cholesky decomposition, ensuring positive definiteness and enabling the entire model to be trained jointly through a unified variational objective. Extensive experiments on multiple IMVC benchmarks demonstrate that our method consistently outperforms state-of-the-art approaches across diverse missing-view settings while introducing only a negligible number of learnable parameters. These results highlight the effectiveness of adaptive correlation modeling in variational IMVC, demonstrating the need to go beyond the independence assumption in IMVC. The code is available at https://github.com/zmxu196/ACOVA.
We study the implementable finite-batch particle algorithm for mean-field variational inference as a fully discrete stochastic approximation of the projected Wasserstein dynamics. The target potential is globally smooth but need not be strongly convex. The departure from contractivity is quantified by the curvature defect \[ \mathfrak d_α(x,y) = \bigl[α\|x-y\|^2- \langle\nabla V(x)-\nabla V(y),x-y\rangle\bigr]_+, \] which is the additive loss in the one-step Euler contraction estimate. We prove a non-asymptotic Wasserstein stability bound that separates initialization, product-empirical approximation, finite-batch drift error, time discretization, and the defects accumulated along the coupled trajectories. Under the uniform bound $\mathfrak d_α\leqβ$, the particle iterates remain within $O(\sqrt{β/α})$ of any MFVI minimizer, up to explicit errors in the particle number, batch size, and step size. The proof uses a stationary comparison array whose population law is an MFVI minimizer but whose particle-level law is a random product empirical measure, and it controls the resulting projected-drift discrepancy explicitly. We also give coordinatewise defect estimates and structural conditions for dimension-independent projected-drift sensitivity, construct an arbitrary-dimensional smooth nonconvex benchmark with a closed-form MFVI minimizer, and explain why polynomially growing drifts require a modification of the untamed explicit scheme.
Bayesian model selection couples a discrete model indicator with a model-specific continuous parameter space. We introduce structured dimension-matched variational transdimensional inference (SM-VTI) for finite enumerable model spaces. A rooted construction graph expresses a model as a sequence of local stop/child decisions. Each typed edge compiles a declared scientific parent-child edit into an exact native-coordinate dimension-matching lifting; an edge-conditioned flow then learns the residual continuous transport. The resulting local policy and conditional flow define one direct joint variational distribution, without embedding every model in a saturated maximum-dimensional surrogate. We derive its exact path density and optimize the joint reverse-KL objective. On a controlled 15-model target, SM-VTI-Joint recovers terminal masses, local actions, and nonlinear conditional geometry. On a 128-model misspecified robust variable-selection problem, a 10-data-set nearly parameter-matched affine comparison with AVTI shows stronger early model-mass recovery and competitive final joint accuracy under the same target-evaluation budget.
Bayesian causal discovery seeks to determine the posterior distribution of causal theories, which are interpreted as directed acyclic graphs (DAGs) that explain the observed data. The resulting posterior allows systematic reasoning regarding epistemic uncertainty within these theories. Nonetheless, finding such graphs is difficult due to identifiability problems and limited observational data. Furthermore, precisely approximating posterior over graphs is challenging given vast range of potential DAGs. Recent Bayesian approaches have addressed some of these challenges, yet they remain limited as they fail to encode dependencies between edges, and lack principled ways to incorporate domain knowledge as inductive biases during the search process. To overcome these limitations, we propose SVI-DAG, a structured variational inference approach to Bayesian causal discovery using observational data and prior beliefs that uses normalizing flows to model dependencies between edges, supporting expressive and multimodal posterior learning over DAGs. To mitigate mode seeking behaviour in evidence lower bound optimization and promote mode coverage, we use stein variational gradient descent to update the node potentials using a kernel in acyclicity space. We evaluate SVI-DAG against 5 state-of-the-art Bayesian DAG learning methods and demonstrate superior performance in uncertainty quantification while remaining competitive in terms of structural accuracy.
Pei-Hsuan Hsia, Lars H. Heyen, Arvid Weyrauch +4cs.LG cs.AI
In Bayesian neural networks (BNNs), variational inference is a widely adopted framework for modeling uncertainty in a distributional way, with the evidence lower bound (ELBO) serving as the standard objective function. Several distributions contribute to the ELBO loss, such as the prior, approximated posterior, and likelihood distribution. Typically, these distributions are all approximated by a Gaussian distribution, since it is easy to compute, allows for reparameterized gradients, and provides a closed-form loss for training. However, several works have highlighted that this assumption may not generally hold, posing the risk of model misspecification. Alternative distributions have been proposed for the prior specifically, while the effect of distribution choice on the likelihood distribution remains unexplored. In this work, our aim is to close this gap by investigating whether alternative assumptions for the likelihood distribution can outperform the commonly used Gaussian. We compare several likelihood distribution assumptions, such as skewed or heavy-tailed, across regression tasks on both artificial and real-world datasets using standard multilayer perceptrons (MLPs). Our findings demonstrate that Student's t yields better predictive performance than a Gaussian likelihood distribution, independent of the data distribution and MLP architecture (depth and width). In some cases, Student's t can also lead to shorter training times, while still being easy to implement.
Nour Jamoussi, Ikram Dridi, Giuseppe Serra +1cs.LG
Differential privacy provides formal privacy guarantees for training neural networks on sensitive data, while Bayesian deep learning offers a principled framework for uncertainty-aware prediction. Combining these two objectives remains challenging, as privacy noise can interact with the stochasticity introduced by Bayesian posterior sampling. In this work, we investigate differentially private variational Bayesian learning through the Improved Variational Online Newton (IVON) optimizer. We introduce DP-IVON-Gradsq, a private variant of IVON. The proposed method constructs its curvature estimate from the privatized gradient using a noise-corrected squared-gradient estimator, reducing the direct interaction between posterior-sampling noise and privacy noise while preserving the Adam-like computational efficiency of IVON. We evaluate DP-IVON-Gradsq on CIFAR-10 against the standard private optimizers DP-SGD and DP-Adam over a range of privacy budgets. The results show that DP-IVON-Gradsq is competitive under weak-to-moderate privacy constraints, i.e., large-to-moderate values of $\varepsilon$, while degrading under strong privacy. Code is available at https://github.com/NourJamoussi/DP-IVON-Gradsq.git.
Learning neural set functions is pivotal to a wide range of important applications, including compound selection in AI-driven drug discovery and product recommendation. Recent work has introduced optimal subset oracles to implicitly learn set functions under practical weakly supervised settings, where model parameters are optimized through mean-field variational inference. However, these frameworks rely on Monte Carlo sampling to estimate gradients of the evidence lower bound when updating the variational distribution. Repeated sampling across iterations incurs substantial computational overhead, while the resulting stochasticity can destabilize the optimization trajectory. In this work, we reinterpret the evidence lower bound as a continuous relaxation of the set function and learn a surrogate objective that replaces sampling-based ELBO gradient estimation during variational optimization. The learned surrogate provides stable and efficient gradients throughout the continuous domain, thereby reducing computational overhead and accelerating inference. Furthermore, we establish an approximation guarantee for the proposed framework under submodular maximization and characterize its connection to variational free energy. Experiments on a variety of real-world tasks demonstrate consistent improvements over existing baselines.
Jie Qiao, Ruichu Cai, Zijian Li +6cs.LG cs.AI stat.ML
Causal discovery, the process of recovering underlying causal structures from observational data, is a fundamental pursuit across scientific disciplines. Over the past decades, numerous algorithms have been developed to tackle this challenge through workflows tailored to the specific causal mechanisms underlying each type of dataset, demonstrating effectiveness across a wide range of applications. However, as the volume and heterogeneity of real-world data continue to grow, this dataset-specific approach inevitably leads to a fragmented, test-driven paradigm that struggles to scale to the demands of modern scientific discovery. To address this, we formulate the Causal Discovery Foundation Model (CDFM) as a unified, general-purpose framework for zero-shot structural inference. To ensure reliable generalization across unknown domains, we first investigate the theoretical boundaries of causal identifiability, revealing the indispensable role of causal prior mechanisms in this process. Building on these insights, we formulate a principled variational framework that treats unknown causal mechanisms as latent variables and mathematically decomposes the intractable marginal likelihood into distinct, tractable learning modules. The variational decomposition provides a conceptual design principle for the architecture design of CDFM, while comprehensive causal knowledge guides the large-scale synthesis of our pretraining data. By pretraining on a massive, highly diverse space of synthetic structural causal models, CDFM successfully internalizes complex statistical asymmetries. Extensive experiments demonstrate that CDFM consistently outperforms traditional algorithms, driving a paradigm shift toward a general-purpose causal discovery foundation model.
Federico L. Perlino, Oliver Hamelijnck, Adam M. Johansen +1stat.ML cs.LG math.ST stat.CO stat.ME
Many real-world processes can be represented as compositions of functions along a directed acyclic graph (DAG). In causal modelling, these correspond to the underlying mechanisms; in engineering, to multiple fidelity levels; and in gene-regulatory networks, to transcription factors. These functions are partially observed across the DAG, with noisy and heterogeneously sampled measurements, posing significant challenges for reconstruction, uncertainty propagation, and inference. To tackle these challenges, we place priors over functions and naturally arrive at Deep Gaussian Processes over DAGs. We theoretically study their prior-collapse behaviour, and the effect of graph topology and intermediate observations on the preservation of information. We obtain almost-sure lower bounds on the asymptotic frequency of depths at which the distinction between inputs is preserved, identify broad kernel classes for which these hold, and prove an observation by \cite{dunlop2018} on the role of input connections. We offer a structured variational approximation that retains graph dependencies, preserves compositional uncertainty, and captures the explaining-away behaviour of colliders. Finally, we empirically validate our theoretical results and our methodology, and model a latent-collider DAG, a protein signalling network, and a multi-fidelity heavy-ion collision emulation task, attaining state-of-the-art performance while recovering low-fidelity contributions and yielding interpretability of the simulator hierarchy.
Benjamin Wiriyapong, Oktay Karakus, Can Eyupoglu +1cs.LG stat.ML
Normalising flows provide a powerful variational family for approximate inference, yet individual architectures often fail to generalise across heterogeneous posterior geometries. We revisit mixture-based flow formulations and introduce \emph{AMF\mbox{-}VI\mbox{-}sEMA}, a two-stage framework featuring a \emph{stable global weighting} mechanism based on a \emph{Simplex Exponential Moving Average} (sEMA) update. In Stage~1, a heterogeneous set of experts (\textsc{RealNVP}, \textsc{MAF}, \textsc{RBIG}) are trained independently to specialise in distinct structural regimes. In Stage~2, expert parameters are frozen and global mixture weights are learned through a temperature-controlled softmax of average log-likelihoods, followed by a smooth EMA update on the probability simplex. This design produces a tractable, data-agnostic gating mechanism (without per-sample gating or gradient backpropagation through weights) that adaptively reallocates capacity while avoiding component collapse. We evaluate the framework on ten posterior benchmarks: six canonical 2D synthetic families (Banana, X-Shaped, Bimodal, Multimodal, Two-moons, Rings) and four real/low-dimensional Bayesian targets (BLR, BPR, Weibull, Real-GMM2), with stronger baselines (\textsc{NICE}, \textsc{ResFlow}, and EM-Mixing). Comprehensive evaluation covers NLL, KL divergence, Wasserstein-2 distance, and MMD, together with diagnostics of mixture dynamics, hyperparameter sensitivity, and cross-seed robustness. Empirically, \emph{AMF\mbox{-}VI\mbox{-}sEMA} achieves consistent NLL improvements over its predecessor \emph{AMF\mbox{-}VI} and avoids the catastrophic transport failures of single-flow baselines, while maintaining stable weight trajectories ($N_{\mathrm{eff}}{>}1.4$ on all datasets) with minimal computational overhead.
Traditional variational Kalman filtering with unknown noise statistics suffers from inconsistent process covariance estimation and slow convergence speed, limiting its practical utility. To address these issues, we introduce a surrogate variable representing the process-noise-free state, which enables explicit modeling and inference of process noise statistics. In addition, we reformulate the conventional coordinate ascent variation inference (CAVI) as a marginalized maximum a posteriori problem, followed by a single-step hyperparameter fitting. This reformulation obviates the need for multiple inner iterations inherent to CAVI and decouples the design of the covariance tracking filters. Consequently, this architecture permits the deployment of higher-order filters for covariance tracking and enables sliding-window hyperparameter estimation. Notably, when this window encompasses all historical data, the covariance tracking estimator intrinsically operates as a zero-phase filter. Numerical simulations validate the theoretical framework, demonstrating the enhanced convergence speed and superior estimation accuracy compared with existing methods.
Variational Autoencoders (VAEs) commonly assume a standard isotropic Gaussian prior over the latent space, an assumption that often fails to capture the true distribution of latent representations for complex datasets. This mismatch can limit reconstruction accuracy, reduce sample quality, and constrain the expressive power of the learned latent space. We propose the eXact-Prior Variational Autoencoder (X-VAE), a framework that replaces the conventional standard normal prior with a Gaussian prior derived from the latent representations of a pretrained autoencoder (AE). Specifically, the empirical mean and standard deviation of the AE latent codes are used to parameterize a data-adaptive prior that more closely reflects the underlying structure of the training data. During generation, X-VAE introduces a latent scaling factor that enables explicit control over the variance of the sampled latent vectors, providing a simple mechanism for balancing sample diversity and fidelity. This flexibility makes the proposed approach particularly well suited for applications such as industrial and engineering design, where generated solutions must satisfy strict structural or functional constraints while still permitting meaningful design exploration. We present the mathematical formulation of well-suited X-VAE, derive the corresponding KL divergence objective for the proposed prior, and evaluate the method on standard benchmark datasets. Experimental results demonstrate that X-VAE preserves reconstruction quality while producing latent representations that better align with the empirical data distribution, leading to improved controllability and more realistic generated samples.
The use of ordinary and stochastic differential equations has led to substantial progress in generative machine learning with applications to, for example, image, video and biomolecule generation. This paper provides a self-contained and informal introduction to the differential equations, the probabilistic framework for using them in generative modeling and the Fokker--Planck equation that governs the temporal evolution of the marginal distribution of the stochastic variables of the differential equations. The variational lower bound on the log-likelihood (the evidence lower bound, ELBO) is derived and used as a general starting point for a discussion of diffusion models, score matching, and flow matching. All of these approaches may be viewed as specific parameterizations of the most general variational approach. A one-dimensional density modeling problem is used as a simple example to compare different parameterizations.
Symmetries are important for many deep learning tasks, ranging from applications in the sciences to medical imaging. However, there is an ongoing debate about whether to impose symmetry constraints on the neural network architecture (yielding equivariant neural networks) or learn them from augmented training data. Although equivariant networks are well-studied theoretically, much less is known about data augmentation, since analyzing augmentation requires control over the training dynamics. Inspired by recent results that show that augmented infinite deep ensembles are exactly equivariant, we study data augmentation for Bayesian neural networks (BNNs) trained with variational inference. We focus on variational distributions in the exponential family and derive conditions under which exact equivariance is reached. We furthermore obtain bounds on the equivariance error and introduce three novel symmetrization techniques which boost the effect of data augmentation in this setting. We conduct extensive numerical experiments which show that one of our symmetrization methods (orbit expansion) outperforms the baseline in both equivariance and overall performance. Our code is available at github.com/dmw1998/augment-BNNs
Francisco Javier Sáez-Maldonado, Juan Maroñas, Daniel Hernández-Lobatocs.LG
DGPs are probabilistic models with remarkable prediction performance that concatenate GPs across several layers. Exact inference in DGPs is intractable, and variational inference is often used to approximate the posterior with a parametric distribution tuned by minimizing the Kullback-Leibler divergence. Moreover, finding a good VI approximation is challenging. In particular, a problem of VI is posterior collapse, where VI converges to a variational posterior that matches the prior. In variational DGPs, this implies explaining the data as noise. This work studies posterior collapse in DGPs and identifies its connection to the DSVI algorithm and the widely used linear prior mean function employed in all but the last layer. We show that the benefit of the linear prior mean does not arise from avoiding the non-injective pathology in very deep DGPs, as previously believed, but from improving the conditioning of the optimization problem at initialization. Thus, we propose an alternative initialization of a zero prior mean DGP that mimics a DGP with a linear prior mean at initialization. This enables successful training of DGPs without imposing optimization-driven constraints on the prior, allowing to choose the prior based on modeling assumptions rather than optimization convenience. Our analysis considers three common parameterizations of DGPs and shows that not all of them benefit from a linear prior mean. We also explain why a whitened parameterization of the \DGP provides more stable convergence, something often assumed from experience, but lacking a rigorous analysis. Furthermore, we show that this stability is also beneficial to avoid the posterior collapse problem. Extensive experiments validate our findings: the proposed initialization prevents posterior collapse, improves stability, and achieves performance comparable to (and sometimes better than) DGPs with a linear prior mean.
James Odgers, Ben Riegler, Siddharth Swaroop +1stat.ML cs.LG
Mean Field Variational Inference (MFVI) is widely understood to underestimate posterior variance. By analysing conjugate Bayesian Linear Regression (BLR), we show that this characterization is incomplete: while MFVI underestimates the variance in parameter space, it can overestimate the predictive variance compared to the exact posterior. We show that if the MFVI posterior underestimates predictive variances in some directions, it necessarily overestimates them in others. Crucially, this overestimation occurs in directions where the training data concentrates. This leads to the surprising result that, for a test point drawn from the training distribution, MFVI's expected predictive variance exceeds that of the exact posterior. We demonstrate a pathological case of this effect, where the MFVI posterior fails to reduce predictive variance compared to the prior on in distribution data. We connect these results to the Cold Posterior Effect, arguing that varying the temperature can correct this overestimation, yielding predictions closer to those of the exact posterior. We validate our theory on synthetic and real-world regression tasks.
Vincent Pacelli, Akash Ratheesh, Evangelos Theodoroucs.LG
Particle-based variational inference (ParVI) methods approximate an intractable target distribution by evolving an ensemble of interacting samples. Existing approaches rely predominantly on kernel-based repulsion (e.g., SVGD), which suffers from variance collapse in high dimensions and mode collapse on multimodal targets -- pathologies caused by the absence of global transport structure. We introduce entropic transport descent (ETD), a ParVI family that frames each particle update as an entropy-regularized optimal transport problem. Derived from the JKO proximal scheme by lifting to the space of couplings and relaxing via the KL chain rule, each ETD iteration reduces to a Sinkhorn computation. The resulting transport plan provides global coordination, guiding each particle to nearby high-density proposals and naturally preserving multimodal structure. ETD can operate entirely score-free, requiring only pointwise evaluations of the unnormalized target density. Experiments on variance-collapse diagnostics, Bayesian logistic regression, neural networks, and molecular Boltzmann distributions show that ETD matches or outperforms SVGD, AGF-SVGD, and SGLD, with the largest gains in high-dimensional and multimodal settings.
Subarnaduti Paul, Yohan Jung, Mohammad Emtiyaz Khan +3cs.LG cs.AI
Continual learning remains a major challenge for modern deep networks, partly because commonly used optimizers lack inherent mechanisms for continual adaptation. One such natural mechanism is fast and slow adaptation to balance stability and plasticity. This mechanism has deep roots in neuroscience and biology, but there is no consensus on how to best incorporate it in commonly used optimizers. Here, we show that this can be easily done via the VCL framework, where past posteriors are used as priors in the future. Our key idea is to incorporate slow adaptation via merging of past posteriors to slow down the drift in the knowledge as learning progresses. The merged posterior is then used as the prior in the VCL update to implement the fast-weight updates. These steps can be seamlessly implemented in the IVON optimizer, whose form and costs are nearly identical to that of Adam. We call this new optimizer the Continual IVON (CoVON) optimizer and show that it not only consistently improves over existing VCL optimizers, but also performs better than other weight-regularization strategies across domain-incremental learning, continual pre-training, and fine-tuning of large language models.
Adrian Robert Minut, Nico Daheim, Marco Miani +3cs.LG
Structured weight-uncertainty can improve many aspects of deep learning, but it remains costly to estimate and difficult to implement. Here, we show that these issues can be addressed by adapting the SOAP optimizer. Our key idea is to run IVON, an existing diagonal-covariance variational method, in the eigenspace of SOAP's preconditioner and then use the preconditioner to transform the diagonal estimate into a non-diagonal covariance. The resulting method has costs similar to those of SOAP and requires no drastic changes to training pipelines. We call the posteriors obtained in this way SOAP-Bubbles and our new optimizer Eigenspace-VON (EVON). We show that, for logistic regression, EVON recovers the exact Gaussian covariance and that, for language model pretraining, it yields significantly better results than existing diagonal-covariance methods. Our work makes it easier to estimate more expressive posterior distributions for deep learning at scale.
Henry D. Smith, Brian L. Trippe, Scott W. Lindermanstat.ML cs.LG
Recovering dynamical systems from noisy observations is a recurring challenge across scientific domains, including neuroscience and physics. Latent stochastic differential equations (SDEs) address this by modeling the system as an unobserved state that evolves according to a learnable SDE and generates the observations. Variational inference (VI) provides a tractable objective for fitting latent SDEs. Traditional VI algorithms evaluate this objective by numerical simulation over a time discretization, trading fidelity for computational cost. A recent class of algorithms, simulation-free VI, sidesteps this tradeoff by parameterizing the posterior through its instantaneous marginals rather than its drift. In this work, we show that the efficiency of existing simulation-free VI algorithms comes at a price: their parameterizations restrict the approximate posterior to a subset of the SDEs available to simulation-based methods, degrading posterior inference and parameter learning. We propose Helmholtz-SDE, a simulation-free VI algorithm that closes this gap by optimizing over path laws compatible with a prescribed collection of marginals. Helmholtz-SDE recovers dynamics more faithfully than prior simulation-free methods, with the largest gains under high posterior uncertainty. It further matches the performance of simulation-based VI at a fraction of the runtime.
Variational inference (VI) is a core engine of modern AI, enabling scalable approximate Bayesian learning and uncertainty-aware training of large probabilistic and generative models. In this paper, we propose Structured Nonparametric Variational Inference (SN-VI), a novel framework for modeling complex dependencies among latent variables in posterior approximation, leveraging multivariate spline techniques. Unlike traditional methods that rely on the mean-field assumption, SN-VI preserves intricate latent variable dependencies, providing a flexible and accurate approximation of posteriors with arbitrary shapes. We establish rigorous theoretical guarantees, including the derivation of the lower bound for the variational objective and proof of asymptotic consistency in posterior estimation. To facilitate practical implementation, we develop an algorithm that automatically identifies dependent latent variables and their underlying dependence structure, without requiring manual specification. Simulation studies validate the effectiveness of SN-VI in approximating posterior distributions with bounded support and complex dependencies. The proposed method has been successfully applied to high-dimensional structured data, including computer vision datasets and spatial transcriptomics. In these applications, SN-VI demonstrates improved generative model performance and effectively uncovers coupled biological signals through the learned dependency structure.
Variational Inference (VI) is a fundamental inference technique in Bayesian machine learning for approximating complex posterior distributions. Traditional VI often relies on the mean-field factorization, which can inadequately capture true posterior complexity. Recent advancements have leveraged neural networks to model implicit distributions, offering increased flexibility. However, the practical constraints of neural network architectures still produces inaccuracies. In this paper, we propose a method called Implicit Variational Rejection Sampling (IVRS), which integrates implicit distributions with rejection sampling to improve the posterior approximation. Our method uses neural networks to construct implicit proposal distributions, and rejection sampling with a discriminator network that estimates the density ratio between the implicit proposal and the true posterior for refining the approximation. Towards this end, we introduce the Implicit Resampling Evidence Lower Bound (IR-ELBO) as a metric to characterize the resampled distribution's quality and derive a tighter variational lower bound. Experimental results demonstrate that our method outperforms traditional variational inference techniques.
Trevor Campbell, Jonathan H. Huggins, Kyurae Kim +1stat.CO cs.LG stat.ML
Black-box variational inference (BBVI) is a methodology for posterior approximation that relies on stochastic optimization. In practice, the stochastic optimizers underpinning BBVI generally require extensive problem-specific tuning, which undermines its promise as a truly "black box" inference algorithm. However, over the past decade, many new adaptive stochastic optimization algorithms have been developed that reduce or remove entirely the need for tuning. In this work, we investigate this new collection of adaptive methods in the context of BBVI, with the goal of establishing the current state of the art in tuning-free optimization-based inference. In particular, we present a large-scale empirical evaluation of 56 stochastic gradient-based optimization algorithms applied to 1092 Bayesian inference optimization problems, involving over 550,000 individual optimization runs and 15 core-years of compute. The optimization algorithms we evaluate are chosen to represent a wide spectrum of recent approaches and the benchmark problems are chosen to span a range of difficulty, with posterior target dimension 1-10^4, condition number 1-10^8, and a range of variational families. Our results show that no single method dominates, but running a selection of 5 algorithms suffices to reliably get close to the best-possible observed performance. We thus provide a strong baseline for applications where expert tuning is not possible and for comparison when developing new stochastic optimization algorithms.
Yuli Slavutsky, Matthew Shen, Bohan Wu +1stat.ML cs.LG
We consider multi-environment prediction problems. We assume the environments change the distribution of a latent variable, while the mechanisms generating observed covariates and targets remain stable conditional on that variable. For example, hospitals or clinical cohorts may differ in the prevalence of latent patient states, even though the relationships between those states, physiological measurements, and outcomes remain unchanged. Given a dataset from multiple environments, we formulate a Bayesian model for such problems and derive the corresponding variational objective. We show that this objective decomposes into per-environment terms and an additional cross-environment balancing term induced by the model's structure. We use an empirical Bayes method to set the prior and incorporate it into the objective. Based on this objective, we develop an amortized variational algorithm for posterior approximation, and use the resulting learned latent variables to form predictions in new environments.We study our approach through simulations and real-world studies of astronomical source identification, microbiome-based disease detection, and ICU sepsis prediction. Across these settings, our method outperforms previous approaches for prediction in new environments.
Latent state space systems are ubiquitous in statistical modelling, arising naturally when a time series is observed through a noisy measurement function, however training deep state space models (DSSM) at scale remains difficult. Two largely distinct strategies and literatures have developed around the training of DSSMs. Firstly, auto-encoding DSSMs train generative DSSMs by optimising a variational lower bound. Secondly, DSSMs trained by back-propagating the outputs of a classical sequential Monte Carlo algorithm (SMC). Such approaches can train DSSMs for discriminative as well as generative tasks, however, due to the sequentiality of their forward pass, scale poorly on modern hardware. We propose a new training method \emph{parallel variational Monte Carlo} (PVMC) that bridges the gap between the paradigms, and can be used robustly to train DSSMs for both discriminative and generative tasks. Our method achieves state-of-the-art or better results on a set of baseline experiments and trains $10\times$ faster than the fastest competing SMC approach.
Exponential families encompass the distributions central to modern machine learning -- softmax, Gaussians, and Boltzmann distributions -- and underlie the theory of variational inference, entropy-regularized reinforcement learning, and RLHF. We isolate a simple identity for exponential families that expresses the KL difference $\mathrm{KL}(q \| p_{λ_2}) - \mathrm{KL}(q \| p_{λ_1})$ in terms of the log-partition function $A(λ)$ and the moment $μ_q$. Remarkably, this identity together with the single fact that $\mathrm{KL} \geq 0$ (with equality iff $p = q$) suffices, by direct substitution and rearrangement, to derive a cluster of results that are classically obtained by separate, heavier arguments: a generalized three-point identity for arbitrary reference distributions, Pythagorean theorems for I-projections and reverse I-projections, convexity of the log-partition function, identification of its Legendre dual in KL terms, the Gibbs variational principle, and the explicit optimizer in KL-regularized reward maximization, including the exponential tilting formula underlying entropy-regularized control and RLHF. Beyond these purely algebraic consequences, standard analytic arguments recover the gradient formula for the log-partition function, the Bregman representation of within-family KL divergence, and the surjectivity of the moment map. The note is self-contained.
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.