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Uncertainty Quantification for Deep Regression using Contextualised Normalizing Flows

Neural Information Processing Systems

Quantifying uncertainty in deep regression models is important both for understanding the confidence of the model and for safe decision-making in high-risk domains. Existing approaches that yield prediction intervals overlook distributional information, neglecting the effect of multimodal or asymmetric distributions on decision-making.


Understanding Long-Term Dynamics of Individual Metro Usage: A Hidden Semi-Markov State Framework with Survival Analysis

arXiv.org Machine Learning

Understanding how individual metro usage evolves over multi-year horizons is essential for transit planning and passenger retention. However, existing approaches typically characterize mobility patterns as static clusters or short-term variability, leaving the lifecycle dynamics of transit participation underexplored. This study proposes a state-based lifecycle modeling framework that integrates Hidden Semi-Markov Models (HSMM) with discrete-time survival analysis to characterize the evolution of individual metro mobility. The HSMM infers latent mobility states with explicit duration distributions and a transition matrix governing regime changes, while the survival component models exit and re-entry events via state-dependent hazard functions conditioned on mobility-state trajectories and behavioral history. Applied to four years of smart card data from the Shanghai metro system (2021-2024), the framework enables the identification of interpretable mobility states, the characterization of transition dynamics, and the quantification of state-dependent exit and re-entry processes. The analysis reveals five robust mobility states with a directional transition hierarchy centered on an occasional-usage gateway state, and fundamentally different temporal mechanisms governing disengagement and return: exit hazard is state-dependent but duration-independent, whereas re-entry hazard decays sharply with inactivity length. These findings provide a methodological foundation for lifecycle-oriented mobility analysis and practical guidance for transit operators to identify at-risk users and time retention interventions.


Nested Sampling: A Critical and Comprehensive Theoretical Guide

arXiv.org Machine Learning

The nested sampling (NS) technique has gained widespread attention, particularly in cosmology and astronomy, due to its ability to efficiently explore high-likelihood regions - a feature akin to an implicit likelihood optimization that underlies its success. While the full theoretical derivation of NS is complex and involves several approximations, the central challenge lies in sampling from the likelihood-constrained priors, which is crucial for its performance. This work provides a comprehensive and detailed exposition of NS derivation, clarifying both its theoretical foundations and practical challenges. We provide a thorough description of the NS procedure, emphasizing both its strengths and potential limitations. In doing so, this work seeks to deepen understanding of the method and to foster the development of future enhancements, novel variants, and more efficient implementations across a wide range of scientific applications. Thus, the main contribution of this work is twofold: it serves both as a tutorial for newcomers to the field and as a critical review for experienced practitioners.


Non-asymptotic Tail Bounds for the Kostlan--Shub--Smale Field: Tensor PCA and Spherical $k$-Spin Complexity

arXiv.org Machine Learning

This paper builds a hierarchy of explicit, non-asymptotic tail bounds for the supremum of the Kostlan--Shub--Smale (KSS) random field on the sphere, and applies it to two problems: Spiked Tensor PCA and the landscape of the spherical $k$-spin model. For Tensor PCA, we study the non-asymptotic statistical limits of estimating a rank-$R$ symmetric signal tensor of order~$k\ge 3$ and dimension~$d\ge 3$ from a single Gaussian observation at signal-to-noise ratio~$λ$, through the \emph{profile maximum likelihood estimator}, the MLE restricted to normalized rank-$R$ tensors of coherence at least~$κ$. Our analysis uses a single reduction: a deterministic geometric inequality (the Tube Method) and a rank-reduction step bound the estimation error by the supremum of the canonical KSS field, which the Kac--Rice formula turns into a Gaussian integral against the expected absolute characteristic polynomial of a shifted Gaussian Orthogonal Ensemble, controlled in turn by the four explicit tail bounds of our hierarchy (three from a Mehta--Fyodorov representation, one from a Ben Arous--Dembo--Guionnet large deviation). The same reduction yields two results, each with explicit constants. For estimation, a finite-$(k,d)$ error bound recovers the asymptotically optimal rate~$\sqrt{d\log k}$ of Perry, Wein and Bandeira, with explicit dependence on the rank~$R$ and the coherence~$κ$. For the landscape, a two-sided non-asymptotic bracketing of the annealed complexity of the spherical $k$-spin Hamiltonian recovers the Auffinger--Ben Arous--Černý complexity function in the high-dimensional limit.


Model Validation of Agentic AI Systems: A POMDP-Based Framework for Belief-State, Forecast, and Policy Validation

arXiv.org Machine Learning

Agentic artificial intelligence systems introduce a new class of model risk. Unlike traditional predictive models, autonomous agents continuously acquire information, form beliefs regarding latent states of the environment, generate forecasts, select actions, and adapt their behavior over time. Existing validation methodologies focus primarily on predictive accuracy and therefore provide limited insight into the quality of the underlying decision process. This paper proposes a model validation framework for agentic AI based on Partially Observable Markov Decision Processes (POMDPs). The framework decomposes autonomous decision making into information, beliefs, forecasts, actions, and utility, allowing each component to be validated independently. Large language models (LLMs) are formalized as approximate Bayesian filtering operators, and a model-risk taxonomy is developed encompassing state-space, filtering, forecast, policy, utility-specification, and parameter risks. The model risk validation methodology is demonstrated through a portfolio-management case study in which an agent infers latent market regimes from market and macroeconomic information, generates belief-conditioned forecasts, and constructs portfolios using a Black--Litterman framework. Empirical validation combines performance analysis, belief calibration diagnostics, coverage tests, ablation studies, and parameter-sensitivity analysis. The results indicate that latent-state inference contributes independently to decision quality and that the principal conclusions remain robust across a broad range of parameter values. The principal contribution of the paper is a practical framework for extending established model risk management concepts to autonomous AI systems and providing a rigorous foundation for their validation, governance, and monitoring.


OrbitZoo: Real Orbital Systems Challenges for Reinforcement Learning

Neural Information Processing Systems

The increasing number of satellites and orbital debris has made space congestion a critical issue, threatening satellite safety and sustainability. Challenges such as collision avoidance, station-keeping, and orbital maneuvering require advanced techniques to handle dynamic uncertainties and multi-agent interactions. Reinforcement learning (RL) has shown promise in this domain, enabling adaptive, autonomous policies for space operations; however, many existing RL frameworks rely on custom-built environments developed from scratch, which often use simplified models and require significant time to implement and validate the orbital dynamics, limiting their ability to fully capture real-world complexities. To address this, we introduce OrbitZoo, a versatile multi-agent RL environment built on a highfidelity industry standard library, that enables realistic data generation, supports scenarios like collision avoidance and cooperative maneuvers, and ensures robust and accurate orbital dynamics. The environment is validated against various real satellite constellations, including Starlink, achieving a Mean Absolute Percentage Error (MAPE) of 0.16% compared to real-world data. This validation ensures reliability for generating high-fidelity simulations and enabling autonomous and independent satellite operations. This project is open source1 and has a dedicated project page2.


Breaking the Order Barrier: Off-Policy Evaluation for Confounded POMDPs

Neural Information Processing Systems

We consider off-policy evaluation (OPE) in Partially Observable Markov Decision Processes (POMDPs) with unobserved confounding. Recent advances have introduced bridge-function to circumvent unmeasured confounding and develop estimators for the policy value, yet the statistical error bounds of them related to the length of horizon T and the size of the state-action space |O||A| remain largely unexplored. In this paper, we systematically investigate the finite-sample error bounds of OPE estimators in finite-horizon tabular confounded POMDPs. Specifically, we show that under certain rank conditions, the estimation error for policy value can achieve a rate of O(T1.5/ n), excluding the cardinality of the observation space |O| and the action space |A|. With an additional mild condition on the concentrability coefficients in confounded POMDPs, the rate of estimation error can be improved to O(T/ n).


AGeneralized Bisimulation Metric of State Similarity between Markov Decision Processes: From Theoretical Propositions to Applications

Neural Information Processing Systems

The bisimulation metric (BSM) is a powerful tool for computing state similarities within a Markov decision process (MDP), revealing that states closer in BSM have more similar optimal value functions. While BSM has been successfully utilized in reinforcement learning (RL) for tasks like state representation learning and policy exploration, its application to multiple-MDP scenarios, such as policy transfer, remains challenging. Prior work has attempted to generalize BSM to pairs of MDPs, but a lack of rigorous analysis of its mathematical properties has limited further theoretical progress. In this work, we formally establish a generalized bisimulation metric (GBSM) between pairs of MDPs, which is rigorously proven with the three fundamental properties: GBSM symmetry, inter-MDP triangle inequality, and the distance bound on identical state spaces. Leveraging these properties, we theoretically analyse policy transfer, state aggregation, and sampling-based estimation in MDPs, obtaining explicit bounds that are strictly tighter than those derived from the standard BSM. Additionally, GBSM provides a closed-form sample complexity for estimation, improving upon existing asymptotic results based on BSM. Numerical results validate our theoretical findings and demonstrate the effectiveness of GBSM in multi-MDP scenarios.


Interactive and Hybrid Imitation Learning: Provably Beating Behavior Cloning

Neural Information Processing Systems

Imitation learning (IL) is a paradigm for learning sequential decision-making policies from experts, leveraging offline demonstrations, interactive annotations, or both. Recent advances show that when annotation cost is tallied per trajectory, Behavior Cloning (BC)--which relies solely on offline demonstrations--cannot be improved in general, leaving limited conditions for interactive methods such as DAgger to help. We revisit this conclusion and prove that when the annotation cost is measured per state, algorithms using interactive annotations can provably outperform BC. Specifically: (1) we show that STAGGER, a one-sample-per-round variant of DAgger, provably beats BC under low-recovery-cost settings; (2) we initiate the study of hybrid IL where the agent learns from offline demonstrations and interactive annotations. We propose WARM-STAGGER whose learning guarantee is not much worse than using either data source alone.


Covariate-moderated Empirical Bayes Matrix Factorization

Neural Information Processing Systems

Matrix factorization is a fundamental method in statistics and machine learning for inferring and summarizing structure in multivariate data. Modern data sets often come with "side information" of various forms (images, text, graphs) that can be leveraged to improve estimation of the underlying structure. However, existing methods that leverage side information are limited in the types of data they can incorporate, and they assume specific parametric models. Here, we introduce a novel method for this problem, covariate-moderated empirical Bayes matrix factorization (cEBMF).