Variational Inference

A language model's representation geometry is not predetermined; it evolves as the model runs. A faithful account of that geometry must capture that dynamic process, and so cannot be based solely on model-independent statistics such as co-occurrence. Here we introduce a mean-field analysis of attention. The average attention from one token to another defines a kernel that carries representations layer to layer and can be iterated through the network to model how the geometry is transformed. We condition this average two ways. Conditioned on a whole corpus, the kernel predicts the average-case evolution of representation geometry. Conditioned instead on a single context, it predicts the expected geometry for that context. A head's departure from that prediction, its \emph{mean-field deviation}, isolates the context-specific computation that the mean field misses. Under the corpus-conditional reading, the kernel yields an open-loop model: from the input embeddings and the frozen weights alone, we can iterate the kernel and the model's own MLPs over token representations, never consulting a measured deviation at any layer. The resulting prediction is highly accurate. In early training the model and its corpus mean field are indistinguishable. Replace every attention head with its mean field, and the substitution leaves the loss on real text unchanged. Around the onset of induction, the two diverge, and the gap widens as representations become contextualized. Under the context-conditional reading, deviation from the mean field is a task-agnostic measure of context-specific computation. The residual decomposes additively into unusual attention routing and contextualization of the transported values. Across controlled induction and few-shot settings, greater deviation tracks greater reliance on in-context information.

The last decade has seen the development of powerful methods for learning complex structure from high-dimensional data. These advances have brought to the foreground fundamental connections between subdisciplines of physics, applied mathematics, and machine learning. In this review, we bring together some of these ideas, often expressed in different languages, to highlight a conceptual thread that links five distinct fields: control theory, optimal transport, probabilistic inference, non-equilibrium thermodynamics, and machine learning. A common theme is the optimization of free-energy-like functionals under dynamical or statistical constraints. We offer a guided tour through this thread and present selected applications in reinforcement learning, variational inference, and generative modeling. The review does not assume prior familiarity with these topics, and begins with principles originating from physics.

Weak gravitational lensing shear and convergence trace the distribution of baryonic and dark matter across space, making them a powerful probe of cosmic structure. Inferring shear and convergence from images is a challenging inverse problem. The prevailing approach to this task estimates shear from weighted averages of galaxy ellipticities, calibrates these estimates to account for systematic biases, and transforms them to reconstruct convergence, a multistage procedure that requires substantial computational resources and meticulous handling of statistical uncertainties. As an alternative, we propose a probabilistic approach to field-level weak lensing inference in which we train a deep neural network to directly map a multiband image to a variational distribution over the underlying tomographic shear and convergence fields. This neural posterior estimation (NPE) procedure implicitly marginalizes over nuisance variables in the cosmological forward model and does not require evaluating the likelihood function. It is also amortized, so it enables rapid posterior inference for astronomical surveys once the neural network is trained. When evaluated on synthetic images from the LSST-DESC DC2 Simulated Sky Survey, NPE produces well-calibrated variational distributions for shear and convergence that are consistent with the ground truth. We describe how maps sampled from these variational distributions could be used in a subsequent simulation-based inference procedure to approximate the posterior distribution over cosmological parameters.

Linear attention is increasingly used in frontier language models for efficient long-context inference and constant-memory decoding. Its fixed-size recurrent memory, however, requires an online decision at each token: what to write and how strongly to overwrite existing associations before knowing which information future queries will require. Delta-rule models learn this strength from the current token embedding but do not track confidence in the memory estimate, preventing each write from adapting to accumulated evidence. To represent this uncertainty explicitly, we reformulate recurrent associative memory as a linear--Gaussian state-space model, for which the Kalman filter is the optimal recursive estimator, and introduce a new family of models, Kalman Delta Networks (KDNs). Within KDNs, the transition propagates both the memory state and its uncertainty, allowing the Kalman gain to weight each residual write by accumulated evidence and observation reliability. Under this formulation, Delta-style updates emerge as a special case that substitutes a token-wise isotropic surrogate for predictive covariance and omits covariance tracking. Exact tracking, however, entails a dense, state-dependent Riccati recursion that is poorly suited to GPU-parallel linear-attention scans. To address this issue, we introduce two scan-compatible KDN approximations. Diagonal KDN projects each one-step posterior onto the diagonal Gaussian family through online mean-field variational inference, whereas Isotropic KDN uses an isotropic approximation with a single uncertainty scalar per head. Their uncertainty recurrences are Mobius maps, enabling associative scans with logarithmic parallel depth. Across controlled pretraining at 750M and 1.3B parameters, KDN variants consistently improve perplexity and mean downstream accuracy over state-of-the-art linear-attention models.

Smectic liquid crystals are layered liquid-crystalline phases characterized by orientational order and periodic density modulation. Although their structures can be modeled using continuum theories, computing stable configurations remains challenging in complex geometries, particularly when the high-frequency density modulations associated with smectic layering should be resolved. We propose a deep variational framework (DVF) for computing these configurations within the modified Landau--de Gennes model, in which the coupled orientational and positional order parameters are represented on a regular reference domain while physical confinement is incorporated through coordinate mappings. A warmup penalty mitigates the spectral bias of neural networks toward smooth, nonlayered fields, enabling robust recovery of oscillatory smectic states. Comparisons with a neural-network baseline and finite-difference relaxation demonstrate the essential role of this penalty and the numerical stability of the resulting layered states. The DVF reproduces experimentally established smectic-A defect structures and layer morphologies across diverse confinement geometries and further predicts a chevron-like smectic-C state in a tangent-anchored sphere. Together, these results demonstrate the applicability of the DVF to computing stable smectic configurations across experimentally relevant confinement geometries and anchoring conditions.

Data is important in many deep learning-based inverse problem solvers. However, obtaining sufficient paired data in many scenarios remains highly challenging, while unpaired data is cheap. To maximize data utilization, this paper proposes LUD-DIF, a diffusion-based approach for solving inverse problems with unpaired data. Starting from the evidence lower bound (ELBO) of the joint distribution, we decouple it into two independent diffusion processes under the weak-coupling assumption. The method provides theoretical support from a variational inference perspective, derives the loss function, quantitatively analyzes the error bound introduced by the assumption, and offers a theorem-motivated heuristic for hyperparameter selection. Experimental results demonstrate that LUD-DIF achieves outstanding performance on multiple image inverse problems, validating its effectiveness and generalization capability in unpaired inverse problem settings.

Reliable clinical deployment of machine learning requires models that know when they are likely to fail, particularly for subgroups underrepresented in training data. A common case is pediatric care, where models trained on adult cohorts can silently under-perform on children with no indication that something has gone wrong. As retraining with labeled pediatric data is often infeasible, detecting such failures at inference time is a critical clinical need. Building on the VIDS (Variational Inference under Distribution Shifts) framework, we introduce VIDS-Seg, which applies amortized variational inference over a lightweight prediction head to make this adaptive, OOD-aware prior tractable for dense image segmentation. We evaluate VIDS-Seg on left ventricular segmentation in echocardiography, a setting where pediatric anatomy differs systematically from the adult population most segmentation models are trained on, training on an adult cohort (EchoNet-Dynamic) and evaluating zero-shot on a pediatric cohort (EchoNet-Pediatric). Across all age strata, VIDS-Seg matches competitive baselines in segmentation accuracy while producing substantially higher spatial correspondence between predicted uncertainty and segmentation error, an advantage that persists even after applying temperature scaling to all baselines. Downstream, it yields more accurate and stable ejection fraction estimates and more reliable detection of cardiac malfunction in the infant subgroup. Our results indicate that OOD-aware uncertainty quantification can serve as a practical safety layer for deployed segmentation models, enabling detection of silent failures in underrepresented subgroups without retraining or additional labeled data.

We develop a new approach to Personalized Federated Learning across heterogeneous clients using Nonparametric Empirical Bayes (NPEB). Leveraging the asymptotic normality of local parameter estimates obtained from Empirical Risk Minimization or M-estimation, our method formulates these estimates as noisy observations to estimate an unknown shared prior via Nonparametric Maximum Likelihood. A key challenge in applying NPEB in this setting is that existing approaches assume known fixed variances, which is not true in practice. To address this, we introduce a Variance-Aware Nonparametric Empirical Bayes (VANEB) framework that leverages the parameter-dependent asymptotic variance of local M-estimators. A key technical contribution is a generalized Tweedie's formula for this heteroskedastic setting. We then establish non-asymptotic error rates for density estimation in the average squared Hellinger distance and derive an oracle denoising inequality that provides error bounds for our estimator. While our theoretical guarantees are rooted in the asymptotic regime of M-estimators, we empirically explore heuristic extensions of VANEB to modern federated learning settings involving Deep Neural Networks (DNNs). For DNNs, we propose VANEB-head and VANEB-FT, which personalize the last fully connected layer via an NPEB step using an approximate diagonal variance estimator. We show that our method has strong performance on popular vision datasets MNIST and CIFAR-10, using a convolutional neural network architecture.

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.

We introduce the Unified Neural Variational Measurement of Proficiency (UNVaMP) architecture, a knowledge tracing method that integrates observed student-item interactions with internal memory to produce evolving latent representations of student knowledge. These representations support accurate predictions of future responses while enabling explicit control over the smoothness of estimated learning trajectories. UNVaMP can be configured as either a purely neural model or a hybrid model that predicts responses through an interpretable measurement function over the latent space. We show that a pure neural configuration (UNVaMP-MLP) achieves the strongest predictive performance among compared models on three out of four datasets. Meanwhile, a hybrid configuration (UNVaMP-MIRT, using a 1PL MIRT measurement function) lags only slightly behind UNVaMP-MLP, indicating that the predictive cost of interpretability is modest. Beyond predictive accuracy, UNVaMP provides the following: a principled mechanism for controlling volatility when estimating student latent variables, quantification of uncertainty over student knowledge state estimates, and flexible input specification that supports heterogeneous student-item interaction features. In addition, the hybrid UNVaMP-MIRT configuration generates interpretable moment-in-time student knowledge state estimates. Using an experimental dataset, we show that auxiliary inputs induce structured changes in the predictive behavior of UNVaMP-MIRT, consistent with sensitivity to underlying structure beyond response correctness. Furthermore, through a simulation study, we show that UNVaMP yields well-behaved knowledge state estimates under controlled measurement conditions. In total, these results indicate that UNVaMP is both useful for real-world education systems and capable of recovering underlying structure from student-item interactions.

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.

Large scale Bayesian nonparametrics (BNP) learner such as Stochastic Variational Inference (SVI) can handle datasets with large class number and large training size at fractional cost. Like its predecessor, SVI rely on the assumption of conjugate variational posterior to approximate the true posterior. A more challenging problem is to consider large scale learning on non-conjugate posterior. Recent works in this direction are mostly associated with using Monte Carlo methods for approximating the learner. However, these works are usually demonstrated on non-BNP related task and less complex models such as logistic regression, due to higher computational complexity. In order to overcome the issue faced by SVI, we develop a novel approach based on the recently proposed constant stepsize stochastic gradient ascent to allow large scale learning on non-conjugate posterior. Unlike SVI, our new learner does not require closed- form expression for the variational posterior expectatations. Our only requirement is that the variational posterior is differentiable. In order to ensure convergence in stochastic settings, SVI rely on decaying step-sizes to slow its learning. Inspired by SVI and Adam, we propose the novel use of adaptive stepsizes in our method to significantly improve its learning. We show that our proposed methods is compatible with ResNet features when applied to large class number datasets such as MIT67 and SUN397. Finally, we compare our proposed learner with several recent works such as deep clustering algorithms and showed we were able to produce on-par or outperform the state-of-the-art methods in terms of clustering measures.

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.

Attention enables context modeling via query-key scoring with softmax normalization. Driven by industrial long-context demands, mainstream research has converged toward sparsity and efficiency--yet softmax's independence assumption persists. For scientific tasks unburdened by long-token constraints, however, richer structured coupling may often be essential, making tailored attention both viable and more appropriate. To this end, we propose Variational-Ising-Attention (VIA), which augments softmax normalization with an interacting Ising model; attention patterns emerge from learnable pairwise couplings via variational mean-field inference, redefining attention from a ranking over isolated items to a collective state over interacting entities. We instantiate VIA on retrosynthesis reaction center prediction, a task inherently governed by cooperative bond-breaking constraints. Comprehensive experiments across model variants, coupled with mechanistic analyses, demonstrate that VIA consistently and substantially outperforms standard softmax attention. More broadly, our findings suggest that for scientific problems, the optimal solution is not general-purpose efficiency, but appropriately tailored attention aligned with intrinsic domain structure. This work provides a theoretically grounded and empirically validated instantiation of this paradigm.

Extremely large-scale reconfigurable intelligent surface (XL-RIS)-assisted communication is regarded as a key enabling technology for future 6G networks. However, hybrid-field channel estimation for XL-RIS-assisted systems is challenging due to the high-dimensional cascaded channel and the coexistence of far-field and near-field propagation. In this case, traditional full-dimensional sparse recovery methods require a large cascaded dictionary and suffer from severe computational and storage burdens. To address these challenges, we develop a double-timescale channel estimation framework that decouples sparse dictionary representation and recovery. Then, by exploiting the quasi-static property of the channel at the base station (BS) and RIS side, we propose a Dirichlet kernel-based off-grid dictionary compression (DK-ODC) scheme for sparse representation, which reduces the dimension of the corresponding dictionary as well as mitigates BS-side angular off-grid error. Furthermore, for the dynamic channel at the user equipment (UE) and RIS side, we propose a subspace-aware incremental variational Bayesian learning (SI-VBL) algorithm, which enables incremental learning of sparse channels by exploiting the identified low-dimensional subspace and pruning threshold. Analysis and simulation results confirm that the proposed framework avoids full-dimensional Bayesian recovery and achieves a favorable tradeoff among estimation accuracy, computational complexity, and storage overhead.

Safe autonomous navigation in shared environments requires the ability to anticipate and react to the latent behaviors of surrounding robots. In this paper, we propose SOWL-MPC, a safe learning-based predictive control strategy for a novel scenario, which we name ego-world robotic framework. In this setting, the control policy of the world robot is unknown and the ego exploits data to learn it and perform safe maneuvers. The proposed architecture combines an online learning mechanism based on Sparse Variational Gaussian Processes (SVGPs) with a receding-horizon control scheme. Relying solely on noisy state measurements, our approach infers a posterior distribution over the latent world policy, which is updated on streaming data via Online Variational Conditioning (OVC). The learned policy is propagated through the nonlinear world dynamics using an approximate moment propagation scheme, and fed to an uncertainty-aware Model Predictive Control (MPC), thus enabling safe maneuvering of the ego robot. The real-time feasibility and safety guarantees of SOWL-MPC are demonstrated through extensive Monte Carlo virtual experiments in ROS 2, and validated on real-world robotic hardware in an indoor arena.

Sophisticated Inference is a variant of active inference often associated with recursive belief modeling and tree search. We argue that its central computational role is simpler: within a planning horizon, it makes active inference closed-loop by allowing future actions to depend on future states and observations. This closed-loop structure can be represented in the epistemic-prior variational free energy framework. Epistemic priors supply the active-inference objective, while a joint posterior over future states and actions supplies the state-contingent control structure. We evaluate this decomposition in the Reactivity Maze, a stochastic benchmark designed to separate epistemic incentive from inner-horizon closed-loop control. The comparison includes three variational objectives with the same state-action posterior family, an action-state factorized active inference objective, Sophisticated Inference, and standard Expected Free Energy planning. The results show that neither ingredient is sufficient on its own. Methods without an epistemic component do not seek information, while methods that prevent future actions from depending on future states cannot turn information into reliable goal-reaching. By contrast, both Sophisticated Inference and full-joint epistemic-prior active inference solve the environment by combining epistemic drive with closed-loop inference. These results show that the advantage associated with Sophisticated Inference need not be specific to tree search itself. It arises from the closed-loop form of active inference, and this form can be represented in epistemic-prior variational inference when the posterior keeps future actions dependent on future states.

Deep learning has proven highly effective for nonlinear system identification, but heavily parameterized neural networks are prone to overfitting in low-data regimes and lack reliable uncertainty quantification. The recently developed manifold meta-learning framework addresses the data efficiency problem by restricting the model parameters to a meta-learned low-dimensional manifold. However, that method is purely deterministic. We propose a fully probabilistic extension of the manifold meta-learning framework, based on amortized Variational Inference, where a generative prior over the low-dimensional parameter manifold is learned. During task-specific adaptation, we combine Maximum A Posteriori estimation with the Laplace approximation to yield a mathematically grounded posterior approximation. Evaluated on a static regression task and the Bouc--Wen dynamical system benchmark, the proposed approach achieves predictive accuracy comparable to its deterministic counterpart while successfully providing calibrated uncertainty bounds in severely low-data regimes.

A language model $p_θ(y \mid x)$ trained on reasoning tasks learns to solve problems via multiple distinct strategies, yet these strategies are implicit and entangled within the model's response distribution. We study the problem of decomposing the response distribution of a given pretrained language model into a structured, strategy-conditioned representation. Specifically, we learn a latent-variable factorization $p_θ(y \mid x) \leadsto (r_φ(z \mid x), g_φ(y \mid x,z))$, where a router $r$ maps each input to a distribution over latent strategies $z$ and a generator $g$ produces the response conditioned on that strategy. A key challenge is that the generator, initialized from the base model, already represents $p_θ(y \mid x)$ without using $z$. Standard variational inference therefore gives the model no incentive to route information through $z$ and can yield a severe form of posterior collapse. To address this, we propose a variational objective that measures fractional information gain relative to the base model's response loss and concentrates reconstruction pressure on tokens with high base model surprisal, encouraging $z$ to encode strategy-relevant response variation. We introduce a benchmark of multi-strategy algorithmic tasks and show that this objective recovers latent codes aligned with distinct reference strategies while preserving the base model's response distribution.

Across environments with mixed sources of uncertainty, unsupervised reinforcement learning requires intrinsic motivation that does not precommit to a particular direction of surprise. Surprise minimization is scoped by design to ``unstable'' environments. Prediction-error curiosity rewards total expected surprise, including irreducible noise. Bandit or mixture switching between surprise-minimizing and surprise-maximizing rewards reintroduces non-stationarity by construction. We propose a single intrinsic reward, stationary within each window, derived from the novelty contribution of a preference-free Expected Free Energy objective, expressed in reward-maximization form. Our claim is that parameter information gain, the expected surprise of the next state minus its irreducible part, is the appropriate intrinsic signal in both high-entropy and low-entropy components of the state space. Maximizing it seeks exactly the surprise the model can explain away. In regions of unresolved dynamics, this epistemic term drives exploration. As dynamics become resolved, the epistemic term vanishes, while an aleatoric penalty favors lower-variance transitions, all without fitting an explicit next-state predictor. A pseudocount supplies epistemic value, a probe-based penalty captures aleatoric variance, and a short-horizon gate protects informative successors. A window-based freeze of all reward-defining objects yields a stationary Bellman operator, explicit bounds on learning targets, and a conditional uniform-concentration result for the nonparametric estimators under mixing, smoothness, bandwidth, and capacity assumptions. In active-inference terms, the agent is preference-free where novelty is retained, standard likelihood ambiguity vanishes under full observability, a nonstandard transition-entropy penalty is added, and surprise minimization emerges in resolved regions of the state space.

On-the-fly reconstruction is a key requirement for many applications in robotics and autonomous navigation. Variational Bayes Gaussian Splatting (VBGS) enables continual learning without replay buffers using Coordinate Ascent Variational Inference (CAVI), but its per-frame iterations over all observed points make it too slow for real-time use with strict memory and latency requirements. We present ImprovedVBGS, an accelerated framework for on-the-fly continual reconstruction. This is achieved primarily through (i) spatially truncated variational inference, and (ii) improved reassignment that uses forwarding, truncation and eliminates wasteful dynamic recompilation. On the NeRF synthetic dataset, we reduce mean per-frame latency from ~84.0 s to ~0.050 s on an RTX 3070 Ti, a 1680x speed-up while maintaining reconstruction quality. We also improve novel-view synthesis quality using an exact renderer with no added training costs.

The bird's eye view (BEV) has emerged as a pivotal approach for environmental perception in autonomous driving, providing a unified spatial representation for vehicles. Nevertheless, despite BEV's significance in addressing the challenges inherent to autonomous driving, effectively fusing data from multiple camera sensors and operating in complex external driving environments remains a considerable challenge. To mitigate this issue, we recast the BEV segmentation problem within a variational inference framework. In this paper, we propose a novel transformer-based variational flow transformation network for BEV segmentation, denoted as TVB. Our architecture implicitly learns the mapping from multiple camera views to a unified canonical BEV map during training by exploiting posterior BEV supervision. TVB employs a conditional variational auto encoder (CVAE) as its backbone and produces multiple BEV map candidates. To augment the realism of the generated BEV maps, we integrate normalizing flows into the map generation process, enabling the construction of more complex and expressive probability distributions. Furthermore, we design a BEV-attention fusion (BAF) module that harnesses attention mechanisms to adaptively integrate the multiple candidate BEV maps. Experimental results, evaluated on both the nuScenes and OPV2Vdatasets, demonstrate that our proposed method achieves superior performance in multi-camera view BEV segmentation and lane environment perception.

Robot motion planning is inherently multimodal, yet classical planners typically return only a single solution. Probabilistic formulations address this limitation by maintaining a distribution over motions, allowing the planner to reason over multiple low-cost alternatives. In robotics, however, motion samples must also satisfy strict constraints, including collision avoidance, joint limits, contact conditions, and dynamics consistency. These hard requirements make motion sampling substantially more challenging: within a limited planning budget, the ensemble must cover diverse low-cost motions while ensuring that every sample remains feasible under the relevant constraints. We propose SteinSQP (Stein Variational Sequential Quadratic Programming), a constrained Stein variational inference method for diverse feasible robot motion sampling. SteinSQP evolves an interacting particle ensemble, as in Stein variational methods, while embedding constraints directly into a kernel-space SQP subproblem. We solve the resulting constrained Stein-Newton subproblem with a GPU-friendly matrix-free primal-dual algorithm, enabling efficient batched ensemble updates. To globalize the method, we introduce an ensemble-level merit function that jointly balances objective value, constraint violation, and particle diversity. Across five constrained motion-planning tasks, SteinSQP returns fully feasible ensembles while preserving diverse motion alternatives. Compared with first-order constrained Stein baselines and serial multistart nonlinear programming, SteinSQP shows faster and more robust ensemble convergence in terms of iterations, improves particle-wise feasibility, and achieves faster batched time-to-solution on challenging robot-scale tasks.

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.

Human decision-making is highly flexible -- some actions are taken immediately; others require longer deliberation. Language models have exhibited a similar capacity for adaptive "reasoning." However, transferring this capability to continuous control policies has been challenging, as directly reasoning in language space may lack the granularity for spatial understanding and precise motions. In this work, we show that reasoning for control policies can emerge by organizing information in an autoregressive latent space reminiscent of a memory palace, where retrieval is iterative and adaptive. Our method, Latent Memory Palace (LMP), formulates reasoning as variational inference with an autoregressive latent distribution. We derive a latent-space reinforcement learning technique to tractably optimize its variational lower bound. The resulting policy, LMP-$π$, achieves strong empirical performance in simulation and real-world domains while exhibiting interpretable, adaptive allocation of test-time compute. We further show that the same framework yields a variable-length action tokenizer, LMP-$\texttt{tok}$, which significantly improves the performance of downstream autoregressive policies. Together, these results present a new perspective on latent reasoning for control through the lens of variational inference.

Two-tower retrievers compress each user into a single embedding, limiting their ability to serve diverse interests. Multi-interest models give each user several heads scored by a maximum inner product, but their hard-routing training under-utilizes heads (routing collapse) and gives no per-user estimate of how much each interest matters for serving. We present \textbf{BACH} (\emph{Bayesian Admixture of Contrastive Heads}), which casts multi-interest two-tower retrieval as a per-user mixture over the heads, fit by variational inference. The soft mixture trains every head (mitigating collapse), produces a per-user weighting of the interests that is reused at serving, and admits a shared global-codebook variant with precomputable retrieval. On three large-scale benchmarks, MovieLens-20M, Taobao, and Netflix, BACH improves top-of-ranking retrieval over hard-routing multi-interest and single-vector baselines at every head count; we further find that scoring every candidate by its best head, consistent with serving, outperforms the usual target-routed training, and that BACH improves further still.

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 Stage1, a heterogeneous set of experts (\textsc{RealNVP}, \textsc{MAF}, \textsc{RBIG}) are trained independently to specialise in distinct structural regimes. In Stage2, 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.

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

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.

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.

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.

Efficient uncertainty quantification (UQ) is essential for trustworthy large-scale learning. Existing UQ methods for regression tasks mainly operate under the assumption that the conditional label marginal satisfies single-peak parametric models, e.g., Gaussians, where the negative log-likelihood function simplifies to the mean square error. However, such single-peak assumptions fail in regression tasks featuring multi-modal distributions. On the other hand, semi-parametric methods which achieve strong regression performance for multi-modal distributions often lack efficient quantification on their prediction variances. In this work, we extend UQ techniques based on Variational Bayesian Inference (VBI) to two widely used semi-parametric regression models that yield histogram-like reconstructions of the conditional label densities: Quantile Regression (QR) and Classification Restoration (CR). Our approach introduces a unified, distribution-agnostic framework that simultaneously achieves accurate estimation of complex conditional distributions and highly efficient UQ. Theoretically, our method is grounded in novel formulations of QR and CR within the VBI framework, yielding analytic Evidence Lower Bounds (ELBO) to streamline training and a closed-form or analytically approximated predictive density for efficient inference. Empirically, we evaluate our methods on three large-scale regression benchmarks with multi-modal label distributions. Our framework outperforms state-of-the-art multi-modal regression baselines, and even matches predictive performance of computationally expensive ensemble models. Furthermore, by leveraging epistemic uncertainty estimation, our approach enables highly data-efficient active learning strategies.

Efficient sampling of the Boltzmann distribution in frustrated spin glasses is central to statistical mechanics and combinatorial optimization. Despite advances in machine-learning-based approaches, two issues persist: limited understanding of why variational models fail to benefit from increased scale, unlike the monotonic scaling law of large language models; and high computational cost on large systems that negates advantages over classical sampling methods. Here, we develop a physics-inspired transformer with interpretable sparse attention and spin-tailored positional embeddings to address these challenges. By further leveraging FlashAttention for parallel ancestral sampling, it achieves up to two orders of magnitude speedup over vanilla variational autoregressive networks, enabling neural-network simulations of spin-glass systems to unprecedented sizes on a single GPU. It can resolve full probability distributions, free energies, and overlap statistics across temperatures, for Sherrington-Kirkpatrick and 2D or 3D Edwards-Anderson models, where existing machine-learning methods encounter limitations at certain temperatures. This framework thus establishes a scalable paradigm for frustrated spin-glass systems.

Variational inference (VI) is a powerful method for principled posterior inference for scientific inverse imaging. VI learns the posterior distribution, often with a flow-based network, which can cheaply generate posterior samples upon optimization, and can flexibly incorporate score-based or classic priors. However, its application to large-scale image reconstruction is severely hindered by the poor scalability of the flow-based networks. In this work, we introduce ShuffleFlow, a scalable VI framework to address this challenge. Our method breaks down the problem into three parts: a pixel-unshuffling-based image coordinate sampler, a neural field as feature encoder, and a conditional normalizing flow (CNF) as posterior estimator. Specifically, our framework partitions an image into a stack of sub-images with pixel-unshuffling and uses a shared CNF to model the joint distribution of the sub-image stack. We condition the CNF on the output of a neural field, which embeds feature vectors corresponding to pixel-unshuffling sample locations to capture spatial structures, and share the flow's latent variable across the channels to model their correlations. We demonstrate our method's effectiveness and efficiency on both linear and nonlinear imaging inverse problems, and show its ability to more rapidly generate a high-sample-count posterior than diffusion samplers.

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.

Steerable convolutional neural networks (Steerable-CNNs) guarantee SE(3)-equivariance by parameterizing kernels as linear combinations of steerable basis functions, but their deterministic nature precludes uncertainty quantification - limiting their use in settings where confidence estimates are essential. We propose a Bayesian Steerable-CNN that places posterior distributions over the basis coefficients, yielding stochastic kernels while preserving equivariance exactly. The loss function of the model is obtained via variational inference and minimized by Bayes-by-Backpropagation. The framework admits a decomposition of predictive uncertainty into epistemic and aleatoric components. Empirically, the model attains competitive classification accuracy alongside an expected calibration error of 0.0263 and outperforms its deterministic counterpart by up to 6.17% under distributional shift induced by additive Gaussian noise. Furthermore, we leverage the model's uncertainty estimates to enhance its performance significantly, achieving a notable gain - approximately 4% higher accuracy across 84% of the test dataset. A statistically significant negative correlation between epistemic uncertainty and prediction error confirms that the learned posterior variance is semantically meaningful. The framework unifies Bayesian uncertainty quantification with the inductive bias of equivariant CNNs.

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.

We present Full-Self Diagnostics (FSD), a unified mathematical framework for recovering latent physiological states from unconstrained 9-second facial videos captured by consumer smartphones. The approach integrates five mutually reinforcing components: (1) a physics-based forward model derived from the radiative transfer equation and chromophore absorption that maps camera observables to biomarker concentrations; (2) an information-theoretic observability theory proving that multi-channel visual signals (spectral, pulse, respiratory, micro-expression, and oculomotor) contain strictly increasing mutual information with physiological state; (3) a stable, Tikhonov-regularized inverse problem with domain-uniform identifiability guarantees; (4) an operator-learning formulation that enables generalization across devices, resolutions, and populations; and (5) a supervised learning procedure, interpretable as stochastic variational inference, that continuously refines the model from paired biosensor ground truth with performance improving proportionally to one over the square root of the number of paired observations. Empirical validation on 38812 real-world paired scans across 59 subjects demonstrates practical performance. Self-collected data from the lead author (glucose range 35-550 mg/dL) yields MARD of 29.86 percent with 97.57 percent of predictions in Clarke Error Grid Zones A+B and only 0.27 percent in the dangerous Zone E. A well-managed diabetic participant achieves MARD of 17 percent in the narrower 70-180 mg/dL band. These results confirm that consumer-grade facial video encodes sufficient structured information for clinically relevant, non-invasive biomarker inference under fully unconstrained conditions, with performance scaling predictably as more paired data becomes available.

This thesis investigates how Bayesian principles can deepen our understanding of modern deep learning systems. While neural networks achieve remarkable predictive performance, their ability to generalize and to quantify uncertainty remains only partly understood. This thesis approaches this challenge from both methodological and theoretical angles: unifying Bayesian inference, function-space modeling, and large-deviation theory under a common probabilistic perspective. On the methodological side, the thesis introduces the Deep Variational Implicit Process (DVIP), a scalable Bayesian framework that extends implicit processes to deep architectures. Complementing this, two post-hoc methods -- the Variational Linearized Laplace Approximation (VaLLA) and the Fixed-Mean Gaussian Process (FMGP) -- are proposed to equip pretrained deterministic networks with calibrated uncertainty estimates. The theoretical contributions focus on one of the central open questions in modern machine learning: why do large, over-parameterized neural networks generalize so well? To address this, the thesis develops a unified probabilistic framework that connects three key mechanisms -- diversity, smoothness, and stochasticity -- within the language of PAC-Bayesian and large-deviation theory.

Large language models can reduce the manual effort required to set up finite element simulations, but they introduce reliability risks when generated solver code lies on the critical path. We present a constrained natural-language interface for multi-physics finite element analysis in which the LLM is limited to front-end tasks: parsing prompts into structured JSON, generating Gmsh code only for non-catalog geometries, and using retry feedback for those stages. It never writes FEniCS solver templates, derives weak forms, or writes the numerical solver core. A deterministic dispatcher maps the validated specification to five human-written FEniCS/UFL templates: linear elasticity, hyperelasticity, elastoplasticity, thermo-mechanical coupling, and phase-field fracture. We validate this deterministic template layer against analytical solutions and published 2D/3D benchmarks. Smooth cases reach sub-percent agreement on adequate meshes, while harder nonlinear cases reach the 2-5 percent range. We also evaluate the LLM-facing front end directly. In a 15-prompt parser benchmark, first-pass valid parses were obtained for 9 cases, and all remaining cases were repaired after retry, giving a final valid parse rate of 100.0 percent, 100.0 percent problem-class accuracy, and 97.1 percent field-extraction accuracy. In a 10-case custom-geometry benchmark routed through the real LLM-to-Gmsh path, first-pass and final success were both 90.0 percent, with one unrecovered invalid-geometry failure. These results show that the parser and constrained prompt/validation design are effective on these benchmarks. As an end-to-end demonstration, the system generates and analyzes a 3D elastoplastic L-bracket with a fillet and bolt hole from one natural-language prompt. The contribution is a measured architecture for natural-language-driven variational simulation, not open-ended autonomous code generation.

Reliable extrapolation remains a central challenge for generative models in computational physics, because models trained over finite ranges of time, parameters, or geometries may produce physically inconsistent predictions outside the training distribution. We introduce a least-action-principle-guided diffusion, LAPG, a framework that promotes physical consistency during inference rather than relying solely on constraints imposed during training. The method combines a conditional score-based diffusion model with an action-derived physical guidance score. In the first stage, the learned score model generates an in-distribution proposal; in the second, an action-based variational prior refines this proposal toward the target out-of-distribution condition. This formulation turns the principle of least action into a differentiable inference-time correction mechanism and provides an alternative to pointwise residual penalties that often require empirical loss balancing. We evaluate LAPG on representative ordinary- and partial-differential-equation systems, including free fall, conservative and dissipative spring-mass dynamics, interacting point vortices, and potential flow over parameterized airfoils. In temporal, parameter, and geometric extrapolation tests, LAPG reduces phase drift, preserves dissipative decay, captures vortex motion, and improves the lift response of airfoil flows compared with training-time physics-informed baselines.

Planning under uncertainty requires agents to balance goal achievement with information gathering. Active inference addresses this through the Expected Free Energy (EFE), a cost function that unifies instrumental and epistemic objectives. However, existing EFE-based methods typically employ specialized optimization procedures that are difficult to extend or analyze. In this paper, we show that EFE-based planning can be formulated as Variational Free Energy minimization on a generative model augmented with epistemic priors. Our main result demonstrates that minimizing a Variational Free Energy functional with appropriately chosen priors yields a decomposition into expected plan costs (the EFE) plus a complexity term. This formulation reinforces theoretical consistency with the Free Energy Principle by casting planning as the same inferential process that governs perception and learning. We validate our approach on three environments of increasing complexity: a deterministic T-maze, a stochastic Reactivity Maze, and a partially observable MiniGrid DoorKey-8x8 environment. The experiments demonstrate that the epistemic priors induce information-seeking behavior, that the variational formulation yields policy-based inference outperforming plan-based methods under stochastic transitions, and that temporal factorization enables scalability to environments where existing tabular active inference methods cannot operate.

Group Relative Policy Optimization (GRPO) relies on the diversity of $K$ rollouts within each group; otherwise, the group-mean advantage $A^{(k)} = r^{(k)} - μ_r$ collapses to zero. This presents a structural challenge for latent-reasoning models like Coconut, which feed continuous hidden states recurrently in place of discrete chain-of-thought tokens. Because the latent phase is inherently deterministic given the parameters and prompt, multiple rollouts produce identical trajectories, stalling GRPO's progress. Consequently, applying group-relative reinforcement learning to continuous latent reasoning has proven difficult. To address this, we propose sourcing the necessary stochasticity through structured dropout. By applying a single Bernoulli mask held constant across all latent recurrence steps for a given rollout, we generate essential trajectory variance. This shared mask effectively treats each rollout as a posterior sample from a variational distribution over parameters, allowing GRPO to optimize the expected reward of a Bayesian model-average policy. We provide both theoretical justification for this method -- including unbiasedness, variance reduction, and the well-definedness of the latent gradient -- and empirical validation. On GSM8K, dropout-GRPO improves a Coconut baseline from $27.29\%$ to $29.01\%$ pass@1, demonstrating the viability of GRPO learning for latent-reasoning models. Our work positions this as a practical, theoretically grounded approach for post-training latent-reasoning LLMs.

Disentanglement, the separation of factors of variation in data using neural networks, remains a long-standing challenge in machine learning. Prior work has addressed this problem with variational autoencoders and generative adversarial networks that incorporate ideas from variational inference and information-theoretic constraints. In contrast to methods that rely on continuous representations, we propose a design that treats disentangled representations as symbolic structures, motivated by the compositional relationships among the concepts that make up samples from a distribution. However, learning discrete symbolic structures with neural networks while maintaining differentiability is difficult and often requires complex architectures. To address this, we introduce an unsupervised learning algorithm that uses holographic reduced representations (HRR) for neural disentanglement. We show that the HRR unbinding operation provides an inductive bias for separating factors and yields competitive results against baselines, as measured by latent traversals and disentanglement metrics. We complement these empirical findings with an information-theoretic analysis of the HRR unbinding channel. We prove that unbinding induces approximately independent symbol-value pairs and derive a per-slot capacity bound that quantifies how many distinct symbolic concepts can be reliably encoded, giving a quantitative account of the inductive bias toward disentanglement. The resulting representations differ from standard autoencoder-based models, in that their latent units are vectors that are summed together, rather than scalar dimensions of a low-dimensional latent vector. We show that this HRR representation is more robust to noise than other disentangled representations and maintains reconstruction quality across a range of SNRs.

Reinforcement Learning from Human Feedback via Proximal Policy Optimization often suffers from policy mode collapse, brittle exploration loops, and distribution drift. This paper introduces Variational Proximal Policy Optimization ($\textsc{VP}_2\textsc{O}$), a particle-based variational inference framework that maps policy optimization to Stein Variational Gradient Descent within a Mixture-of-Experts architecture. By leveraging functional kernels over localized expert prototypes alongside an expert orthogonalization loss, $\textsc{VP}_2\textsc{O}$ introduces a geometry-based proximal-control mechanism that can reduce reliance on fixed clipping or KL schedules. Our results on a 33B/4B sparse Mixture-of-Experts model show several improvements across complex reasoning benchmarks, establishing a $+\mathbf{179}$ ELO gain on Codeforces and a $\mathbf{32\%}$ reduction in token count on AIME mathematical reasoning tasks.

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.

Probabilistic inference over spatially embedded variables requires beliefs that respect $SE(3)$ symmetry, yet existing equivariant networks produce only scalars and vectors -- not the rank-2 precision tensors needed for anisotropic uncertainty, and single-component messages collapse multi-modal energy landscapes to physically meaningless averages. We introduce Equivariant Neural Belief Propagation (ENBP), a factor-graph framework whose messages are equivariant Gaussian mixture models with sufficient statistics that transform exactly under $SE(3)$. Rank-2 precision matrices are synthesised via equivariant outer products, ingested through differentiable spectral decomposition, and kept tractable by a greedy KL-based mixture reduction that provably commutes with $SE(3)$. On GEOM-QM9 and GEOM-Drugs, ENBP achieves 98.9% conformational coverage at 0.090 $\mathring{A}$ error with sub-second latency -- over $100\times$ faster than diffusion baselines at higher accuracy. On multi-body robotic inference, vanilla loopy BP diverges at 15+ agents while ENBP converges with near-zero collision rates and machine-precision equivariance error (${\sim}10^{-7}$ vs.\ $10^{-1}$ for augmented baselines).

Non-monotonic sequence generation methods, such as masked diffusion models, provide a flexible alternative to left-to-right autoregressive modeling by allowing tokens to be generated in non-fixed and prescribed orders. Despite their practical advantages, most existing non-monotonic models are order-agnostic and rely on a fixed-length grid, limiting their ability to support variable-length generation and adaptive insertion order. In this work, we introduce a probabilistic framework for learning insertion order in variable-length insertion models. We formalize a bijective correspondence between insertion trajectories and permutations, which enables an exact reparameterization of the data likelihood as a sum over permutations. Building on this result, we propose the Insertion Process (IP), a stochastic generative model that jointly learns where to insert, what to insert, and when to terminate, trained via permutation-based variational inference. Unlike prior fixed-canvas approaches, IP natively supports variable-length generation and learns data-driven preferences over insertion orders. Experiments on goal-conditioned planning and molecular string generation demonstrate that learning insertion order improves both modeling quality and generalization in domains without a canonical left-to-right structure.

Implicit-process priors define distributions over functions through flexible generative mechanisms, making them attractive for Bayesian function-space modelling. However, performing posterior inference with such priors is challenging because their induced function-space distributions are typically not available in closed form. One practical strategy is to approximate the prior using a finite collection of sampled functions, and then represent posterior functions as learned combinations of these samples. Existing approaches commonly place a Gaussian variational distribution over the combination weights. While tractable, this choice limits the shapes of posterior uncertainty that can be represented, especially when the true posterior is asymmetric, heavy-tailed, or multimodal. We propose Flow-Transformed Implicit Processes (FTIP), a variational inference method that makes this finite-dimensional function-space approximation more expressive. Instead of using a Gaussian distribution over the combination weights, FTIP uses a normalizing flow to define a richer variational distribution. This induces a flexible posterior distribution over functions while preserving tractable optimization. We train the model using a Black-Box α objective, allowing us to compare mass-covering and mode-seeking variational behaviour. Experiments show that FTIP captures asymmetric and multimodal posterior structure in function space that Gaussian coefficient approximations tend to smooth or collapse.

Recent advances in artificial intelligence have expanded the focus from classical optimization to include equilibrium analysis in noncooperative games. Many such games involve shared constraints, leading to Generalized Nash Equilibrium Problems (GNEPs). Existing distributed algorithms typically require agents to exchange Lagrange multipliers to enforce consensus and compute variational-GNEs (v-GNEs). This work introduces fully distributed continuous-time algorithms and establishes convergence without requiring multiplier exchange, thereby reducing information exchange per iteration while improving privacy preservation. The analysis focuses on strongly monotone games with convex individual constraints and linear shared constraints. I also propose several discretization schemes for the continuous-time algorithms. The proposed approach converges to general GNEs, rather than being restricted to v-GNEs, with the attained equilibrium depending on the initialization. The effectiveness of the proposed method is demonstrated through applications in multi-robot coordination and placement. In the second part, this work includes research conducted in collaboration with Amazon scientists. One of the most challenging problems in real-world machine learning is labeled data collection, which typically requires substantial human effort and cost. Active learning aims to reduce this labeling requirement. Existing handcrafted active learning strategies, however, generally perform well only on specific types of datasets, which are often unknown in advance. In this work, I propose using contextual bandits to adaptively select the most suitable active learning strategy. The effectiveness of the proposed approach is demonstrated on publicly available external datasets.

Stochastic gradient Langevin dynamics combined with Gibbs updates (SGLD--Gibbs) provides a highly scalable approach to approximate Bayesian inference in latent variable models. However, it remains unclear how to tune the algorithm's hyperparameters in a principled manner to ensure the uncertainty estimates are statistically meaningful. In this work, we address this gap in tuning guidance by developing a statistical scaling limit theory for SGLD--Gibbs. We derive a joint asymptotic limit for the global parameters and latent variables under appropriate space-time rescaling. We show that global parameters converge to a diffusion-type limit, while each latent variable converges to a jump process, reflecting the use of intermittent Gibbs updates. This joint jump-diffusion structure reveals how latent-variable randomness contributes to the stationary distribution of the global parameters. We leverage our results to propose explicit guidance on hyperparameter tuning for SGLD--Gibbs that ensures meaningful uncertainty quantification. Numerical experiments show that SGLD--Gibbs with our tuning guidance leads to better parameter estimates, uncertainty quantification, and predictive performance than stochastic variational inference.

The core of vision-language models lies in measuring cross-modal similarity within a unified representation space. However, most image-text matching or multi-class image classification datasets lack fine-grained cross-modal matching annotations, forcing the continuous similarity space into binary classification boundaries. This compression induces false negative samples and significantly impairs the generalization performance of cross-modal tasks. While prior research has attempted to mitigate this by modeling intra-modal ambiguity, it often overlooks inherent annotation flaws, leading to suboptimal uncertainty allocation. To address these challenges, we propose a Variational Adapter for Cross-modal Similarity Representation (VACSR). This approach reformulates image-text matching with fine-grained semantic scarcity as a variational inference problem. It constructs a latent space for cross-modal similarity and uses regularization techniques to mitigate overfitting to binary annotations. Experiments on image-text retrieval, domain generalization, and base-to-novel generalization demonstrate the proposed method's effectiveness and robust generalization ability.

We study the non-asymptotic contraction in Wasserstein distance of the sequential, parallel, and random-scan coordinate ascent variational inference algorithms. This is shown to hold under a functional smoothness condition of the optimality maps and a transportation-information inequality at their fixed points. Our results are sharp and general, and as opposed to those based on global strong log-concavity assumptions, they allow for local convergence on smooth, non-smooth, and discrete manifolds, including within the context of data augmentation. We consider many applications in statistical physics and Bayesian statistics. These include pairwise Markov Random field models such as Ising and Curie-Weiss, unbalanced Bayesian Gaussian Mixture Models, high-dimensional Bayesian Probit Regression, and high-dimensional Logistic Regression with Pólya--Gamma random variables (i.e. Jaakkola-Jordan's algorithm). In many of these models, these represent the first available convergence results of their kind.

Stacking probabilistic building blocks into deeper architectures typically breaks closed-form inference. We show that closed-form inference can be preserved. We identify five factor-graph primitives: a bilinear factor, an exponential link, a Gamma prior, a Gaussian likelihood, and an equality node, and prove that any model composed from them admits closed-form variational message passing. The construction works because each primitive preserves a small set of message families: under mean-field factorization, messages on Gaussian variables remain Gaussian and messages on precision variables remain Gamma, while the only non-conjugate interface, the exponential link, remains tractable through the Gaussian moment-generating function and the sufficient statistics of the Gamma family. We demonstrate composition at increasing depth, from static ensembles through input-dependent gating to split-branch routing, and show that stacking routing layers encodes arbitrary decision trees, establishing universal function approximation with closed-form inference. Applied to ensemble time-series forecasting, the framework yields a Bayesian mixture of experts in which gating functions are inferred rather than learned, providing calibrated uncertainty over expert selection across five benchmark datasets.

We study inference in stochastic block models (SBMs) through the lens of optimal transport (OT). We first establish that maximum likelihood variational inference (MLVI) can be interpreted as a semi-relaxed Gromov-Wasserstein (srGW) projection with entropic regularization. While this formulation yields accurate clustering, the entropic regularization prevents transport plans to be sparse, hindering intrinsic model selection. Consequently, we investigate unregularized srGW estimators, and prove that they consistently recover both the SBM connectivity matrix and latent cluster assignments in the asymptotic regime. However, this asymptotic property does not translate into reliable model selection in finite samples, and calls for additional mechanisms to promote sparsity in the inferred cluster proportions. We empirically show that such a regularized formulation yields estimators that simultaneously recover model parameters and select the number of clusters in a single optimization problem, thereby avoiding costly grid search or heuristic model selection procedures.

Existing training approaches for large language models learn a single set of parameters, based on large volumes of data, which is typically heterogeneous, conflicting and often outright contradictory. As a result, the model is forced to compress conflicting goals, and inherent uncertainties into a single, averaged pattern of behaviour. We propose an $α$-Rényi variational framework for learning distributions over post-training parameters, offering an uncertainty-aware alternative to deep ensemble approaches. The resulting variational objective interpolates between classical variational Bayes and predictively oriented posterior learning, balancing between globally plausible individual models against systems of complementary specialists. We identify local stability criteria, demonstrating how model misspecification can make non-degenerate posterior spread locally favourable, manifesting contradictory or conflicting data as epistemic uncertainty. We apply our framework to LLM post-training, learning an ensemble of LoRA adapters attached to a shared, frozen base model, providing a scalable training procedure for both supervised fine-tuning and preference optimisation. Our approach enables training examples to be softly routed across ensemble members, promoting model specialisation and providing actionable uncertainty estimates across different tasks.

Aligning a few-step generative model is challenging, since existing alignment frameworks typically rely on restrictive assumptions: a tractable likelihood, a specific ODE/SDE solver, or a particular model family. We introduce FAV, Few-step Generative Models Alignment via Sample-based Variational Inference, a general alignment framework that requires only sample access to the generator and the reference distribution. We cast alignment as sampling from a reward-tilted distribution anchored to a reference distribution. We leverage Stein Variational Gradient Descent as a sample-based variational inference scheme and amortize its particle updates into the generator parameters via fixed-point regression. We evaluate FAV on two domains: robotics manipulation and image generator alignment. On generative policy alignment for robotic manipulation, FAV outperforms prevailing policy extraction baselines across 56 offline and 30 offline-to-online RL tasks. For image generator alignment, FAV fine-tunes diverse few-step backbones, including GAN, drifting model, consistency models, and flow maps, scaling from ImageNet-$256$ to 1024$^2$ text-to-image synthesis. Code is available at https://github.com/Jaewoopudding/FAV.

While Deep Neural Networks (DNNs) achieve remarkable performance, their tendency to produce overconfident predictions. Evidential Deep Learning (EDL) mitigates this by formulating predictions as a Dirichlet distribution over class probabilities to explicitly quantify epistemic uncertainty. However, we found that the conventional EDL suffers from two fundamental limitations: a Kullback-Leibler (KL) penalty that only suppresses the evidence of negative classes, producing excessively high evidence therefore decreasing the model's ability to quantify uncertainty, and an absence in theoretical guarantee of setting Dirichlet parameter $α=e+1$. In this paper, we propose a mathematically principled framework, Variational Inference Evidential Deep Learning (VI-EDL). By reformulating evidential learning through the lens of variational inference, we derive an Evidence Lower Bound (ELBO), which prevents the evidence from growing excessively. Theoretically, we rigorously establish a generalization bound and reveal how the predicted uncertainty, feature and network complexity affect this bound, and why setting $\boldsymbolα = \mathbf{e} + \mathbf{1}$ can minimize it. Extensive experiments on standard visual and medical datasets demonstrate that VI-EDL achieves state-of-the-art performance, showing excellent performance in out-of-distribution detection, noise detection and autonomous driving scenario. The code is available in https://github.com/seutjw/VI-EDL.

The ability to inspect, interpret, and communicate complex data is crucial for virtually any scientific endeavor, but often requires significant expertise outside the core domain ranging from data management and analysis to visualization design and implementation. We present an end-to-end agentic harness that, based on only the data and a high level description of the tasks, independently designs custom visual analysis applications (VIS apps). This represents an important step towards a general AI co-scientist envisioned by many as an autonomous system that can autonomously execute long horizon tasks based on high-level directions. Our proposed VIS co-scientist is an essential component of this broader AI co-scientist vision: a harness that can autonomously analyze data and design visualization solutions using a collection of agents and specialized skills that coordinate exploratory analysis, plan, configure the environment, implement, validate the interface, and most importantly evaluate the overall task completion. Each stage produces document and instruction artifacts that guide downstream work and enable iterative refinement. We validate this approach on IEEE SciVis Contests spanning multiple science and engineering fields. These contests serve as ideal proving grounds because they encode real-world complexity: ambiguous requirements, diverse data modalities, design trade-offs, and task-driven validation. Given only the data and target tasks, our system autonomously produces functional single-page VIS Apps with verified linked-view behavior, highly customized to domain experts' specified tasks and needs.