Maximum Likelihood

We study federated soft clustering over federated learning (FL) networks of devices that each hold a private local dataset and fit a personalized Gaussian mixture model (GMM). Generalized total variation minimization (GTVMin) couples the local maximum likelihood problems through a graph regularizer that penalizes a discrepancy between the models of connected nodes. The choice of discrepancy measure is a key design decision: we compare a squared Euclidean distance between model parameters, which requires component matching, with two measures that compare the local model distributions directly and hence need no matching: a Monte-Carlo approximated Kullback-Leibler (KL) divergence and a closed-form maximum mean discrepancy (MMD). All three resulting GTVMin instances are optimized by synchronous projected gradient updates; for the smooth MMD instance we provide a convergence guarantee to stationary points. We characterize their computational cost and evaluate their robustness to data heterogeneity.

Maximum likelihood (ML) estimation is a principled and statistically efficient approach for learning probabilistic models. However, for unnormalized models, ML estimation requires evaluating the partition function and differentiating through it, which may not always be tractable. Score matching provides a practically viable alternative that circumvents this obstacle by fitting the score in a way that eliminates dependence on the normalizing constant. We derive the generalized score matching objective on a convex subset of $\mathbb{R}^{d}$ constructively starting from Minimum Probability Flow (MPF) learning, and show how classical score matching as well as domain-adapted variants for non-negative data arise naturally within the proposed framework. We show that the resulting objective is a {\it proper local scoring rule} of second-order, which provides the theoretical guarantee that the true density is recovered when the objective is minimized. Furthermore, for a model belonging to the exponential family, we establish convexity of the objective together with consistency of the finite-sample estimator under standard regularity conditions. Our derivation sheds new light on the scope and applicability of generalized score matching in various problem settings. We compare generalized score matching-based estimators on constrained domains, where the partition function is analytically intractable. We provide experimental results on parameter estimation for model densities belonging to the exponential family defined over convex subsets of $\mathbb{R}^{d}$, and a generative modeling use-case to demonstrate broader applicability of the proposed generalized score matching framework.

We present a simple decomposition of a neural-network-based normalizing flow that naturally uncovers a pivotal statistic (or something close) in the presence of nuisance parameters, based only on a sample generator from the distribution of interest. We show that the statistic is near-pivotal in the sense of minimum average KL-divergence of its $p$-values versus uniform and we argue that it can be expected to have good power when the dimension of the statistic equals the dimension of the parameter. It is able to incorporate prior knowledge about group invariances such as translation and scale. It can discover the one-sample $t$-test almost exactly, outperforms the Welch test in terms of worst-case size over a constrained variance-ratio range and achieves good calibration on partial biserial correlations, while showing higher power (and being much faster) on small-to-moderate samples than profile likelihood-ratio techniques.

Reconstructing a damaged musical fragment is an inverse problem: the observed sequence contains partial information, while a raga encodes constraints limiting allowable completions. This paper formalizes a mathematical framework for this, proposing the Artificial Rosetta Stone (ARS). We separate three claims often conflated: a symbolic sequence can be reconstructed probabilistically; a sequence can be consistent with an explicit grammar; and a historical performance can be authenticated. We only support the first two. We model a raga via a finite alphabet and constraint system, using an order-k Markov model for melodic probabilities. A symmetric Dirichlet prior yields a tractable posterior. We pose missing-note reconstruction as a constrained MAP problem. For fixed-length sequences and finite-order constraints, optimization admits an exact dynamic-programming solution with worst-case time complexity $O(TN^{k+1})$. We derive the parameter count $N^k(N - 1)$, prove a concentration bound under explicit mixing assumptions, and analyze estimation error propagation. A reproducible synthetic experiment uses six raga-inspired alphabets, orders $k \in \{1, 2, 3\}$, and masking rates up to 50%. This is a proof of concept, not historical reconstruction. A real-audio feasibility pilot evaluates 30 usable sequences from 42 Yaman clips via automated pitch extraction, segmentation, and quantization. Lacking documented provenance and relying on automated transcription, this is not expert-validated archival reconstruction. Claims are tied to stated conditions, not universal properties of Hindustani music. Code: https://github.com/mathacker23/ArtificialRosettaStone.

This paper studies the problem of computing the stochastic probability (shortest code length) of the encoded vectors containing cluster structure using Normalized Maximum Likelihood (NML) model. This is of great theoretical and practical importance in data clustering based on Minimum Description Length (MDL) principle, such as for estimating the best number of clusters and best cluster structure for the data. Straightforward computation of the shortest code length of the vector containing cluster structure based on the NML model requires polynomial time with respect to the size of the vector and number of clusters. We show that this is a tractable problem by introducing a recursion formula for the efficient computation of normalizing constant from the NML model. The time complexity of the new formula is linear opposed to previous polynomial time with respect to the size of the vector and number of clusters.

Informative label missingness can change the usual efficiency ordering between completely and partially labelled classifiers because the pattern of missing labels may itself carry information about the classification model. We develop a general likelihood-based theory for this phenomenon in parametric multiclass classification. An efficient-information decomposition separates information lost through unavailable class memberships from information contributed by the missing-label mechanism. We then derive a quadratic expansion of plug-in excess risk over the active pairwise faces of the multiclass Bayes boundary, showing that classification efficiency depends on how information gains and losses align with directions that perturb the decision boundary. This yields a classification-weighted generalized-eigenvalue criterion under which informative partial classification may have smaller asymptotic classification risk without globally dominating complete classification in Fisher information. Near missing completely at random, with the marginal missing-label proportion fixed, redistribution of missing labels changes lost class-label information at first order, whereas efficient information from the missingness pattern appears only at second order. Three-class quadratic discriminant calculations, finite-sample experiments, and a semi-synthetic multiclass application illustrate the resulting regime-dependent behaviour.

Vector autoregressive moving-average (VARMA) models have long been considered impractical beyond moderate dimensions: the likelihood is non-convex, the parametrization is identified only up to equivalence, and every evaluation costs a pass over the entire series. Yet their moving-average term captures with a few parameters what a pure autoregression matches only with many lags. We introduce an estimation framework that removes this computational barrier: each optimization iteration is independent of the series length $T$. The framework combines a partial-autocorrelation reparametrization that guarantees stationarity and invertibility by construction, Gaussian priors on the reparametrized coefficients with separate scales for diagonal and off-diagonal entries, and losses that depend on the data only through fixed-size sufficient statistics, evaluated by a Parseval (Fourier) identity at near-linear cost in the truncation length. This yields two point estimators: a regularized least-squares fit and a covariance-marginalized maximum-a-posteriori estimator. We prove that both recover the infinite-autoregressive representation of the true process at a near-parametric rate in fixed dimension, so the truncation introduces no asymptotic bias. The same machinery extends, at the same leading cost, to seasonal dynamics, exogenous regressors (VARMAX), and rolling-window refits. Empirically, the estimators stay close to the oracle forecast error from $d=10$ to $d=40$ (where classical conditional MLE returns non-invertible fits whose forecasts diverge) and match or beat VAR, Bayesian-VAR, component-wise ARMA, and sparse-VARMA baselines on retail-demand, meteorological, and air-quality data. This brings likelihood-based VARMA estimation, at a per-iteration cost independent of the series length, to the problem sizes where practitioners have so far relied on VAR models.

Let $X = (X_1, \ldots, X_n)$ be a random vector from any Borel probability law on $\mathbb{R}_+^n$. We revisit the problem of deriving a lower confidence bound (LCB) on a scalar parameter of that law. We recast classical work, beginning with Buehler, in purely probabilistic terms to form a more accessible and extensible framework. We then specialize the framework to the case where the components of $X$ are independent. In this context, we prove that Gaffke's bound is Buehler optimal for the order that it induces with respect to the maximum marginal mean parameter: $max_{i \in [n]} E_Q[X_i]$, which reduces to the common mean when the $X_i$ are independent and identically distributed. That is to say, no other valid LCB that orders samples in the same way as Gaffke's bound can improve on it with respect to this parameter.

Score matching controls average error under the forward marginals, but a discretized reverse-time sampler evaluates the learned score along its own trajectory. We show that small forward-marginal error does not guarantee numerical stability. We construct a single smooth score field with arbitrarily small forward-marginal $L^2$ error. The learned reverse-time process is nonexplosive, has moments of every order, and can be arbitrarily close to the exact reverse-time process in path-space total variation. Yet its Euler--Maruyama discretizations converge in probability while every positive moment diverges. Thus weak convergence can hold even though every Wasserstein distance $W_p$, $p\ge1$, diverges. The same failure can occur within one fixed finite neural architecture. We construct a family of bounded, globally Lipschitz denoisers for which both the forward-marginal error and the path-space total variation distance tend to zero, while their Euler--Maruyama endpoints diverge in every $W_p$. For compactly supported data, we also give a simple positive result. Projecting the learned denoiser onto a known bounded closed convex set containing the support preserves pointwise accuracy, gives grid-uniform moment bounds, and yields Wasserstein convergence under mild local regularity. Experiments with a small fixed DiT-style network show large growth along rare numerical trajectories and its suppression by denoiser projection, while overall trajectory errors remain small.

Sparse precision matrix estimation provides an interpretable and computationally efficient framework for modeling conditional dependencies in high-dimensional, low-sample-size data. A recurring challenge is appropriately selecting the regularization parameter that controls estimator sparsity and strikes a balance between underfitting and overfitting. We propose a closed-form, matrix-valued regularization parameter derived from the sampling distribution of the first-order optimality conditions of the $\ell_1$-regularized Gaussian maximum-likelihood estimator. By prescribing the probability that each nonzero entry of the estimator satisfies its optimality condition under resampling, we eliminate the need for cross-validation. The resulting regularization parameter is shown to attain asymptotic scaling properties that, under standard conditions, provide consistency and sparsistency of the estimator. On synthetic Gaussian and non-Gaussian datasets, as well as real-world gene microarray and neuroimaging applications, the proposed approach achieves estimation accuracy comparable to cross-validation, delivers superior support recovery, and reduces runtime by several orders of magnitude.

The exact computation of the Normalized Maximum Likelihood (NML) codelength for regular non-smooth estimators (e.g., Lasso) has been historically limited by the cubic scaling walls of manifold-constrained projection and volume integration. At each step of the geometric Propose-and-Project Metropolis--Hastings (PPMH) sampler, evaluating the projection operator requires inverting an $(N+k) \times (N+k)$ generalized KKT matrix, while calculating the volume factor requires the determinant of an $(N-k) \times (N-k)$ Gram matrix. This paper presents an exact, mathematically equivalent formulation that bypasses both bottlenecks by utilizing the block Schur complement and Sylvester's determinant identity. We prove that the computational complexity of both operations collapses from $\mathcal{O}(N^3)$ to $\mathcal{O}(k^3 + N^2 k)$ per step. We generalize this reduction to Sparse Support Vector Machines (SVMs), Elastic Net, and Group Lasso. Finally, we provide a rigorous numerical stability analysis and evaluate the sampler's efficiency using the Effective Sample Size (ESS) per second. Our empirical benchmarks on high-dimensional datasets confirm a constant speedup exceeding $14{,}100\times$ while maintaining double-precision numerical equivalence, rendering exact non-smooth NML estimation highly tractable for large-scale statistical inference.

Language-specific tokenizers improve tokenization quality and the downstream performance of models on those languages. However, using such a tokenizer comes at a cost: either a new model must be trained from scratch, or the vocabulary of an existing pretrained model must be adapted. We propose Language-adaptive Maximum a Posteriori (LangMAP) Tokenization, a tokenization scheme that extends the UnigramLM algorithm to the multilingual setting, producing language-specific tokenization from a single shared vocabulary. Notably, LangMAP can be used when training a multilingual language model from scratch or to adapt a pretrained model's tokenizer to individual languages without changing its vocabulary. While language labels are required at training time, a key feature of the algorithm is that it then performs language-specific tokenization at inference without knowledge of the input's language. Across 14 open-source tokenizers, 9 natural languages, and 9 programming languages, LangMAP improves morphological boundary alignment and, for all coding languages tested, alignment with abstract syntax tree (AST) leaf boundaries. In fine-tuning experiments, results are mixed: LangMAP improves target-language grammatical acceptability (MultiBLiMP) on the languages tested; its benefits are less consistent on knowledge-related tasks (Global-PIQA, Belebele).

Accurate, up-to-date representations of road structures are critical for the safe operation of autonomous vehicles. Existing systems rely either on costly, maintenance-heavy high-definition (HD) maps which compromise safety when outdated, or purely sensor-based online mapping which struggles with long-range reliability and occlusion. Systems incorporating map prior information into online mapping seek to overcome drawbacks of both approaches by combining them in some way. We propose 'Driveline To HD Map' (D2HDMap), an online mapping system that injects a lightweight, non-visible driveline prior to guide the estimation of visible road structures such as lane dividers, road boundaries and crosswalks. This prior incurs less effort to create and update compared to full HD map priors used in other approaches. We also show that training with such a prior can improve generalization at inference time when no prior is available. Ablation studies conducted on the nuScenes and Argoverse 2 dataset demonstrate that models trained using a driveline prior largely retain performance even when priors are not available. On a geographically disjoint split, D2HDMap achieves 44.8 mAP, surpassing recent state-of-the-art. Additionally, noise-aware training substantially increases robustness to realistic localization error.

Minimum Description Length (MDL) formalizes the principle of Occam's razor by optimizing the total description length: $L(\mathrm{model})+L(\mathrm{data} \ | \ \mathrm{model})$. For sequential prediction, the MDL method repeatedly selects a model with a minimum objective score of the observed prefix for the next step prediction. Classical MDL prediction theory shows that exact optimization of the MDL objective indeed provides a strong compression guarantee that supports reliable prediction. However, practical machine learning usually can only find models by approximately optimizing the objective function. To bridge this gap, this paper addresses the following fundamental question: Under what forms of approximation and regularization does approximate MDL still guarantee reliable sequential prediction? This work offers a principled characterization. We prove that for any approximation with additive slack $C$ of the more general form of the balanced MDL objective: $λ\cdot L(\mathrm{model})+L(\mathrm{data} \ | \ \mathrm{model})$, the cumulative expected squared prediction error is finite for all $λ\ge1$. The case $λ>1$ is proved by an affinity-telescoping argument, while the boundary case $λ=1$ is proved by a likelihood-ratio stopping argument based on exact static MDL bounds. Our results establish that classical MDL regularization remains robust to any fixed additive optimization error. Furthermore, we establish that our characterization of the approximate MDL framework is sharp: When $0<λ<1$, overfits can happen to incur infinite cumulative expected error in the universal class of estimable measures, and hence a strong form of model-complexity regularization is necessary. In addition, model selection may fail in every regularized regime $λ>0$, under multiplicative approximation, and thus, additive approximation is both sufficient and essential.

Correctness-based Reinforcement Learning with Verifiable Rewards (RLVR) trains language models from binary feedback on sampled outputs, but the objective optimized in expectation and the stochastic update geometry induced by finite rollout groups are often conflated. This paper develops RL2ML, a family of finite-rollout surrogate objectives with a closed-form, exactly unbiased gradient estimator. The family continuously connects standard reinforcement learning, maximum-likelihood-like training, and beyond-maximum-likelihood objectives while preserving estimator-objective alignment under a fixed rollout budget. We introduce the group-level update scale to characterize how a rollout group is reweighted after its empirical success count is observed, revealing a subcritical-supercritical update-scale transition that is hidden by population-level objective notation alone. Building on this distinction, calibrated metric-gain analysis and exact variance decomposition show that the best choice of surrogate objective is determined neither by proximity to maximum likelihood nor by the population-level weight alone. Instead, it depends jointly on the evaluation metric, local sensitivity, and estimator variance. The remaining degree of freedom in the surrogate objective family can therefore be formulated as a one-dimensional optimization problem rather than treated as an unconstrained hyperparameter.

We describe libhmm, a C++20 library for Hidden Markov Model parameter estimation, sequence decoding, and model selection. libhmm addresses two gaps in existing software: the absence of a well-maintained, zero-dependency C++ HMM library suitable for embedding in production systems, and the widespread use of method-of-moments (MOM) approximations in the emission distribution M-step of the Baum-Welch algorithm. The library implements correct maximum likelihood estimators for sixteen scalar emission distributions, including an ECME algorithm for the location-scale Student-t distribution, Newton-Raphson maximization for Gamma, Beta, Weibull, and Negative Binomial distributions, and the von Mises distribution for circular data. All forward-backward and Viterbi calculations operate in full log-space. SIMD acceleration is provided for AVX-512, AVX2, SSE2, and ARM NEON via compile-time dispatch with scalar fallback. Version 4 adds multivariate observation support via the BasicHmm<Obs> template, with three multivariate emission families (diagonal Gaussian, full-covariance Gaussian, and independent components) each with correct weighted MLE M-steps. Python bindings are available via the companion package pylibhmm. We compare libhmm against established C and C++ HMM libraries and against published R reference packages on seven real-data benchmarks, and discuss the architectural tradeoffs made in the design.

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.

We present Frost Training, a method for improving Monte Carlo-based policy optimization for a large family of LLM-as-a-judge tasks called Cross-Entropy Games. The key idea is to exploit the gradient of the reward function in embedding space. This signal is used in the Greedy Coordinate Gradient (GCG) jailbreaking technique; we demonstrate for the first time that it can also be used to boost model training. We validate our method using GRPO training for maximum-likelihood infilling. Frost Training improves the model's ability to generate high-scoring outputs, reaching higher maximum scores in a best-of-k setting, and does so at an increased speed.

The Normalized Maximum Likelihood (NML) codelength, or stochastic complexity, represents a principled criterion for universal coding. While recent coarea-based formulations provided a calculation method for smooth models, this framework collapses for the non-smooth estimators ubiquitous in modern machine learning (e.g., Lasso, Sparse SVMs). In this work, we provide a rigorous framework for computing the NML for regular path-differentiable Lipschitz (PDL) estimators. By applying classical geometric measure theory and bridging the coarea formula with conservative Jacobians, we prove that the stochastic complexity for non-smooth models is well-posed and theoretically consistent with the outputs of modern Automatic Differentiation. To compute this quantity exactly, we introduce the Propose-and-Project Metropolis-Hastings (PDL-PPMH) sampler, a geometric MCMC algorithm capable of traversing the non-differentiable level sets of the maximum likelihood estimator. We theoretically justify its components, including a stochastic tangent space proposal and a provably convergent non-smooth projection solver. We demonstrate the method's robustness by sampling from a high-dimensional Lasso posterior ($P=2000$), while simultaneously quantifying the computational scaling that governs the trade-off between exactness and mixing time. Crucially, we empirically demonstrate that our exact NML criterion provides a highly data-efficient alternative to cross-validation, achieving statistically indistinguishable predictive optima without requiring data splitting. Altogether, our work paves the way for the theoretical analysis of the NML codelength for regular non-smooth models.

This work addresses the problem of learning directed acyclic graphs (DAGs) from nodal observations generated by a linear structural equation model. DAG learning is a central task in signal processing, machine learning, and causal inference, but it remains challenging because acyclicity is a global combinatorial property. Continuous acyclicity constraints have led to important algorithmic advances by replacing the discrete DAG constraint with smooth equality constraints. However, existing formulations still involve difficult non-convex optimization landscapes and may suffer from degenerate first-order optimality conditions. Here, we restrict attention to DAGs with non-negative edge weights and exploit this additional structure to obtain a simpler characterization of acyclicity. Building on this characterization, we formulate a regularized non-negative DAG learning problem and develop an algorithm based on the method of multipliers. We further analyze the benign optimization landscape induced by non-negativity. In the population regime, we show that the true DAG is the unique global minimizer of the proposed augmented-Lagrangian formulation; moreover, the landscape contains no spurious interior stationary points, and the true DAG is the only acyclic KKT point. Numerical experiments on synthetic and real-world data show that the proposed method improves over state-of-the-art continuous DAG-learning alternatives.

Quantum error correction (QEC) is indispensable for realizing fault-tolerant quantum computation, yet its effectiveness hinges critically on the classical decoding algorithm that interprets noisy syndrome measurements. Among all possible decoding strategies, maximum likelihood decoding (MLD) is provably optimal, since it identifies the logical group with largest likelihood by summing over all possible errors within logical class consistent with the observed syndrome. Despite its optimality, MLD is computationally intractable in general (#P-hard), motivating a rich landscape of exact and approximate algorithms. In this topical review, we provide a unified perspective on MLD by surveying recent advances through three complementary lenses: statistical mechanics, tensor networks, and artificial intelligence. From the statistical mechanics viewpoint, the MLD problem maps onto evaluating partition functions of disordered spin models, enabling exact solutions for certain codes and noise models as well as threshold estimation via phase-transition analysis. From the tensor network perspective, approximate contraction of tensor networks on the code's factor graph yields decoders that closely approach MLD accuracy with polynomial computational cost. From the artificial intelligence perspective, neural-network-based decoders, including autoregressive generative models and recurrent transformers, learn to approximate the MLD distribution from data, achieving high accuracy with the parallelism afforded by modern hardware accelerators. We discuss the connections among these three approaches, review their application to both simulated and experimental quantum hardware, and outline open challenges including real-time decoding, scalability to large code distances, and generalization to high-rate quantum low-density parity-check codes.

Statistical change point (CP) detection methods typically rely on likelihood-based inference and ignore contextual information about plausible CP locations beyond the observed sequence. Although informative priors provide a natural way to incorporate such information, general and computationally efficient methods for doing so are lacking, especially for multiple CP detection. To address this gap, we propose a prior-informed CP detection algorithm (Pi-Change) that incorporates prior information on CP locations through a time-varying penalty term. We prove that the proposed penalty can be embedded in the Pruned Exact Linear Time framework while preserving the dynamic programming recursion and pruning rule required for efficient multiple CP detection. Across simulation studies and three time-series applications, Pi-Change discourages spurious CPs unsupported by prior information, remains robust to prior misspecification, and improves detection accuracy. More broadly, Pi-Change extends multiple CP detection beyond purely data-driven fitting by incorporating partial prior knowledge in a computationally efficient and interpretable way. It is particularly useful when CPs arise from heterogeneous mechanisms or are associated with known external events, helping quantify the delay between an event and the resulting structural change.

Multi-task learning (MTL) has emerged as a pivotal paradigm in machine learning by leveraging shared structures across multiple related tasks. Despite its empirical success, the development of likelihood-based efficiently solvable algorithms--even for shared linear representations--remains largely underdeveloped, primarily due to the non-convex structure intrinsic to matrix factorization. This paper introduces a first-order algorithm that jointly learns a shared representation and task-specific parameters, with guaranteed efficiency. Notably, it converges in $\widetilde{\mathcal{O}}(1)$ iterations and attains a \emph{near-optimal} estimation error of $\widetilde{\mathcal{O}}(dk/(TN))$, \emph{improving} over existing likelihood-based methods by a factor of $k$, where $d$, $k$, $T$, $N$ denote input dimension, representation dimension, task count, and samples per task, respectively. Our results justify that likelihood-based first-order methods can efficiently solve the MTL problem.

Variable selection in linear regression models has been a problem since hypothesis testing began. Which variables to include or exclude from a model is not an easy task. Techniques such as Forward, Back ward, Stepwise Regression sequentially add or delete variables from a model. Penalized likelihood methods such as AIC, BIC, etc. seek to choose variables that have a significant contribution to the likelihood. Penalized sum of square methods such as LASSO and Elastic Net have been used to penalize small coefficients to only allow variables with large coefficients in the model. This work introduces an Artificial Intelligence approach to model selection where an ANN is trained to determine the significance of the variables based on OLS estimates. A simulation study shows the accuracy across various sample sizes and variances. Furthermore, a simulation study is conducted to compare the performance of the approach against Forward, Backward, AIC, BIC and LASSO. The approach is illustrated using a dataset from the World Health Organization regarding Life Expectancy. A github link is provided to the pretrained ANN that can handle up to 100 predictor variables, the original WHO dataset and the subset used in this work.

Optical chemical structure recognition (OCSR) translates molecular images into machine-readable representations like SMILES strings or molecular graphs, but remains challenging in real-world documents due to inexhaustible variations in chemical structures, shorthand conventions, and visual noise. Most existing deep-learning-based approaches rely on teacher forcing with token-level Maximum Likelihood Estimation (MLE). This training paradigm suffers from exposure bias, as models are trained under ground-truth prefixes but must condition on their own previous predictions during inference. Moreover, token-level MLE objectives hinder the optimization towards molecular-level evaluation criteria such as chemical validity and structural similarity. Here we introduce Minimum Risk Training (MRT) to OCSR and propose COMO (Closed-loop Optical Molecule recOgnition), a closed-loop framework that mitigates exposure bias by directly optimizing over molecule-level, non-differentiable objectives, by iteratively sampling and evaluating the model's own predictions. Experiments on ten benchmarks including synthetic and real-world chemical diagrams from patent and scientific literature demonstrate that COMO substantially outperforms existing rule-based and learning-based methods with less training data. Ablation studies further show that MRT is architecture-agnostic, demonstrating its potential for broad application to end-to-end OCSR systems.

Problem definition: Data-driven models in machine learning have enabled efficient management of production systems. However, a majority of machine learning models are devoted to modeling the mean response or average pattern, which is inappropriate for studying abnormal extreme events that are often of primary interest in aircraft manufacturing. Since extreme events from heavy-tailed distributions give rise to prohibitive expenditures in system management, sophisticated extreme models are urgently needed to analyze complex extreme risks. Engineering applications of extreme models usually focus on individual extreme events, which is insufficient for complex systems with correlations. Methodology/results: We introduce an extreme spatial model for multi-output response control systems that efficiently captures the dynamics using a bilinear function on two spatial domains for control variables and measurement locations. Marginal parameter modeling and extremal dependence have been investigated. In addition, an efficient graph-assisted composite likelihood estimation and corresponding computational algorithms are developed to cope with high-dimensional outputs. The application to composite aircraft production shows that the proposed model enables comprehensive analyses with superior predictive performance on extreme events compared to canonical methods. Managerial implications: Our method shows how to use an extreme spatial model for predicting extreme events and managing extreme risks in complex production systems such as aircraft. This can help achieve better quality management and operation safety in aircraft production systems and beyond.

Modeling high-dimensional dependencies while keeping likelihoods tractable remains challenging. Classical vine-copula pipelines are interpretable but can be expensive, while many neural estimators are flexible but less structured. In this work, we propose Vine Denoising Copula (VDC), an amortized vine-copula pipeline for continuous-data, simplified-vine dependence modeling. VDC trains a single bivariate denoising model and reuses it across all vine edges. For each edge, given pseudo-observations, the model predicts a piecewise-constant density grid. We then apply an IPFP/Sinkhorn projection that normalizes mass and drives the marginals to uniformity. This preserves the tractable vine-likelihood structure and the usual copula interpretation while replacing repeated per-edge optimization with GPU inference. Across synthetic and real-data benchmarks, VDC delivers strong bivariate density accuracy, competitive MI/TC estimation, and faster high-dimensional vine fitting. These gains make explicit information estimation and dependence decomposition feasible when repeated vine fitting would otherwise be costly, while conditional downstream tasks remain a limitation.

Selection bias arises when the probability that an observation enters a dataset depends on variables related to the quantities of interest, leading to systematic distortions in estimation and uncertainty quantification. For example, in epidemiological or survey settings, individuals with certain outcomes may be more likely to be included, resulting in biased prevalence estimates with potentially substantial downstream impact. Classical corrections, such as inverse-probability weighting or explicit likelihood-based models of the selection process, rely on tractable likelihoods, which limits their applicability in complex stochastic models with latent dynamics or high-dimensional structure. Simulation-based inference enables Bayesian analysis without tractable likelihoods but typically assumes missingness at random and thus fails when selection depends on unobserved outcomes or covariates. Here, we develop a bias-aware simulation-based inference framework that explicitly incorporates selection into neural posterior estimation. By embedding the selection mechanism directly into the generative simulator, the approach enables amortized Bayesian inference without requiring tractable likelihoods. This recasting of selection bias as part of the simulation process allows us to both obtain debiased estimates and explicitly test for the presence of bias. The framework integrates diagnostics to detect discrepancies between simulated and observed data and to assess posterior calibration. The method recovers well-calibrated posterior distributions across three statistical applications with diverse selection mechanisms, including settings in which likelihood-based approaches yield biased estimates. These results recast the correction of selection bias as a simulation problem and establish simulation-based inference as a practical and testable strategy for parameter estimation under selection bias.

Offline vectorized maps constitute critical infrastructure for high-precision autonomous driving and mapping services. Existing approaches rely predominantly on single ego-vehicle trajectories, which fundamentally suffer from viewpoint insufficiency: while memory-based methods extend observation time by aggregating ego-trajectory frames, they lack the spatial diversity needed to reveal occluded regions. Incorporating views from surrounding vehicles offers complementary perspectives, yet naive fusion introduces three key challenges: computational cost from large candidate pools, redundancy from near-collinear viewpoints, and noise from pose errors and occlusion artifacts. We present OptiMVMap, which reformulates multi-vehicle mapping as a select-then-fuse problem to address these challenges systematically. An Optimal Vehicle Selection (OVS) module strategically identifies a compact subset of helpers that maximally reduce ego-centric uncertainty in occluded regions, addressing computation and redundancy challenges. Cross-Vehicle Attention (CVA) and Semantic-aware Noise Filter (SNF) then perform pose-tolerant alignment and artifact suppression before BEV-level fusion, addressing the noise challenge. This targeted pipeline yields more complete and topologically faithful maps with substantially fewer views than indiscriminate aggregation. On nuScenes and Argoverse2, OptiMVMap improves MapTRv2 by +10.5 mAP and +9.3 mAP, respectively, and surpasses memory-augmented baselines MVMap and HRMapNet by +6.2 mAP and +3.8 mAP on nuScenes. These results demonstrate that uncertainty-guided selection of helper vehicles is essential for efficient and accurate multi-vehicle vectorized mapping. The code is released at https://github.com/DanZeDong/OptiMVMap.

Detecting AI-generated text is an important but challenging problem. Existing likelihood-based detection methods are often sensitive to content complexity and may exhibit unstable performance. In this paper, our key insight is that modern Large Language Models (LLMs) undergo alignment (including fine-tuning and preference tuning), leaving a measurable distributional imprint. We theoretically derive this imprint by abstracting the alignment process as a sequence of constrained optimization steps, showing that the log-likelihood ratio can naturally decompose into implicit instructional biases and preference rewards. We refer to this quantity as the Alignment Imprint. Furthermore, to mitigate the instability in high-entropy regions, we introduce Log-likelihood Alignment Preference Discrepancy (LAPD), a standardized information-weighted statistic based on alignment imprint. We provide statistical guarantee that alignment-based statistics dominate Fast-DetectGPT in performance. We also theoretically show that LAPD strictly improves the unweighted alignment scores when the aligned and base models are close in distribution. Extensive experiments show that LAPD achieves an improvement 45.82% relative to the strongest existing baselines, yielding large and consistent gains across all settings.

Discrete choice models are fundamental tools in management science, economics, and marketing for understanding and predicting decision-making. Logit-based models are dominant in applied work, largely due to their convenient closed-form expressions for choice probabilities. However, they impose restrictive assumptions on the stochastic utility component, constraining our ability to capture realistic substitution patterns. We propose an amortized inference approach that relies on a neural network emulator to approximate choice probabilities for general error distributions, including those with correlated errors. We develop a specialized neural network architecture designed to respect the invariance properties of discrete choice models. We provide group-theoretic foundations for the architecture, including a proof of universal approximation given a minimal set of invariant features. Once trained, the emulator enables rapid likelihood evaluation and gradient computation. We use Sobolev training, augmenting the likelihood loss with a gradient-matching penalty, so that the emulator learns both choice probabilities and their derivatives. We show that emulator-based maximum likelihood estimators are consistent and asymptotically normal under mild approximation conditions, and we provide sandwich standard errors that remain valid for a psuedo-true parameter even with imperfect likelihood approximation. Simulations show significant gains over the GHK simulator in accuracy and speed.

Maximum likelihood prediction (MLP) is a core task at the heart of modern large language models. Here, we study a quantum version of this task for a simplified data model consisting of independent and identically distributed samples, as a first step. The quantum maximum likelihood predictor (QMLP) is obtained by embedding of empirical probability distributions into quantum states and performing a minimization of quantum relative entropy over a given class of states. We derive non-asymptotic performance guarantees for QMLP in terms of convergence rates and concentration inequalities, both in trace norm and quantum relative entropy. Our approach provides a unified framework to handle MLP within both classical and quantum LLMs. We also consider the related problem of quantum information projection and generalize the quantum Pythagorean theorem to mixture families specified by possibly non-self-adjoint linear constraints. We further show that the Pythagorean inequality continues to hold in the infinite-dimensional setting whenever the convex information-projection problem attains a finite minimum.

Toeplitz covariance estimation is a classical problem in statistical signal processing, yet the geometry of the Gaussian maximum-likelihood objective remains only partially understood. Recent algorithms, including Newton-type, majorization-minimization, and gradient-based methods, indicate that the nonconvex problem can often be globally solved when the number of samples is sufficiently large, but they also reveal a difficult computational landscape. In this work, we study this phenomenon through an overparameterized Caratheodory representation of positive definite Toeplitz covariance matrices. The Caratheodory decomposition parameterizes the covariance using a combination of steering vectors with different frequencies and amplitudes. Our first result shows that fixed-grid amplitude optimization is fundamentally insufficient. Even in the population setting, and even with arbitrarily many fixed frequency grid points, amplitude-only optimization can have a strictly positive error floor under grid mismatch. This motivates optimizing both amplitudes and frequencies. In this case, our main theoretical result proves that the joint optimization has a benign population landscape: every stationary point that produces a positive definite covariance matrix recovers the true Toeplitz covariance. These findings suggest a simple interpretation of the Toeplitz covariance problem: the population landscape is globally benign, but may be highly ill-conditioned. In our numerical experiments, overparameterization improves convergence speed and finite-sample accuracy. In particular, it allows simple gradient descent to approach the Cramer Rao bound while keeping the implementation simple.

Likelihood-free inference (LFI) enables system identification in complex tasks via black-box modelling, abstracting nonlinearity and stochasticity, and infers a domain distribution for adapting agents to parametric deployment conditions. LFI assumes an arbitrary support for sampling, which remains fixed as the initial generic prior is refined to increasingly descriptive posteriors. Misspecified support can therefore yield suboptimal yet overconfident posteriors. We address this issue by using the posterior of an inference step to guide the adaptation of the support using three illustrative heuristics: EDGE, MODE, and CENTRE. Each heuristic interprets the updated belief and enables support adaptation alongside posterior inference. For illustrative purposes, we first study misspecified support in LFI and evaluate the utility of our heuristics using stochastic dynamical benchmarks. We then evaluate posterior-driven heuristic support adaptation for parameter inference and policy learning in a dynamic deformable linear object (DLO) manipulation task. Inference results in a finer length and stiffness classification for a parametric set of DLOs. When the resulting posteriors are used as domain distributions for sim-based policy learning, they lead to more robust object-centric agent performance.

Normalizing flows are deep generative models that enable efficient likelihood estimation and sampling through invertible transformations. A key challenge is to design linear layers that enhance expressiveness while maintaining efficient computation of the Jacobian determinant and inverse. We introduce a novel invertible linear layer based on the product of circulant and diagonal matrices. This decomposition reduces parameter complexity from $\mathcal{O}(n^2)$ to $\mathcal{O}(mn)$ using $m$ diagonal matrices and $m-1$ circulant matrices while still approximating general linear transformations. By leveraging the Fast Fourier Transform, our approach reduces the time complexity of matrix inversion from $\mathcal{O}(n^3)$ to $\mathcal{O}(mn\log n)$ and that of computing the log-determinant from $\mathcal{O}(n^3)$ to $\mathcal{O}(mn)$, where $n$ is the input dimension. We build upon this layer to develop Circulant-Diagonal Flow (CDFlow), which achieves strong density estimation on natural image datasets and effectively models data with inherent periodic structure. Furthermore, CDFlow significantly accelerates key operations in normalizing flows, providing practical benefits for scalable generative modeling.

We develop interacting particle algorithms for learning latent variable models with energy-based priors. To do so, we leverage recent developments in particle-based methods for solving maximum marginal likelihood estimation (MMLE) problems. Specifically, we provide a continuous-time framework for learning latent energy-based models, by defining stochastic differential equations (SDEs) that provably solve the MMLE problem. We obtain a practical algorithm as a discretisation of these SDEs and provide theoretical guarantees for the convergence of the proposed algorithm. Finally, we empirically validate the effectiveness of our method on synthetic and image datasets and demonstrate that using a particle based approach offers significant improvement in computational efficiency.

Maximum A Posteriori (MAP) estimation is a cornerstone framework for blind inverse problems, where an image and a forward operator are jointly estimated as the maximizers of a posterior distribution. In applications such as blind deblurring, this principle is used to recover sharp images from degraded observations. In this paper, we analyze the recovery guarantees of MAP-based methods by adopting a \emph{Morse--Bott framework}. We model the image potential as a Morse--Bott function, where natural images are modeled as residing locally on a critical submanifold. This means that while the potential is locally flat along the natural'' directions of the image manifold, it is strictly convex in the directions normal to it. We demonstrate that this Morse--Bott hypothesis aligns with the structural properties of state-of-the-art learned priors, a finding we validate through an experimental analysis of the potential landscape and its Hessian spectrum. Our theoretical results show that, in a neighborhood of the ground-truth image and operator, the posterior admits local minimizers that are stable both with respect to initialization (gradient descents converge to the same minimizer) and to small perturbations of the data (solutions vary smoothly with the observations). This local stability potentially provides a theoretical justification for the empirical success of well designed gradient-based optimization in these settings. However, we also demonstrate that this local stability is a \textbf{local} property: the blurry trap'', well-known for sparse priors in blind deconvolution, persists even with state-of-the-art learned priors. Our findings demonstrate that the failure of MAP in blind deconvolution is not a limitation of prior quality, but an intrinsic characteristic of the landscape. We conclude that successful recovery depends on strategic initialization around favorable local minima.

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

We propose a likelihood-free method for comparing two distributions given samples from each, with the goal of assessing the quality of generative models. The proposed approach, PQMass, provides a statistically rigorous method for assessing the performance of a single generative model or the comparison of multiple competing models. PQMass divides the sample space into non-overlapping regions and applies chi-squared tests to the number of data samples that fall within each region, giving a p-value that measures the probability that the bin counts derived from two sets of samples are drawn from the same multinomial distribution. PQMass does not depend on assumptions regarding the density of the true distribution, nor does it rely on training or fitting any auxiliary models. We evaluate PQMass on data of various modalities and dimensions, demonstrating its effectiveness in assessing the quality, novelty, and diversity of generated samples. We further show that PQMass scales well to moderately high-dimensional data and thus obviates the need for feature extraction in practical applications.