Gaussian Process based Bayesian Optimization is a widely applied algorithm to learn and optimize under uncertainty, well-known for its sample efficiency. However, recently -- and more frequently -- research studies have empirically demonstrated that the Gaussian Process fitting procedure at its core could be its most relevant weakness. Fitting a Gaussian Process means tuning its kernel's hyperparameters to a set of observations, but the common Maximum Likelihood Estimation technique, usually appropriate for learning tasks, has shown different criticalities in Bayesian Optimization, making theoretical analysis of this algorithm an open challenge. Exploiting the analogy between Gaussian Processes and Gaussian Distributions, we present a new approach which uses a prefixed set of hyperparameters values to fit as many Gaussian Processes and then combines them into a unique model as a Wasserstein Barycenter of Gaussian Processes. We considered both "easy" test problems and others known to undermine the \textit{vanilla} Bayesian Optimization algorithm. The new method, namely Wasserstein Barycenter Gausssian Process based Bayesian Optimization (WBGP-BO), resulted promising and able to converge to the optimum, contrary to vanilla Bayesian Optimization, also on the most "tricky" test problems.

This paper introduces Attribution Projection Calculus (AP-Calculus), a novel mathematical framework for determining causal relationships in structured Bayesian networks. We investigate a specific network architecture with source nodes connected to destination nodes through intermediate nodes, where each input maps to a single label with maximum marginal probability. We prove that for each label, exactly one intermediate node acts as a deconfounder while others serve as confounders, enabling optimal attribution of features to their corresponding labels. The framework formalizes the dual nature of intermediate nodes as both confounders and deconfounders depending on the context, and establishes separation functions that maximize distinctions between intermediate representations. We demonstrate that the proposed network architecture is optimal for causal inference compared to alternative structures, including those based on Pearl's causal framework. AP-Calculus provides a comprehensive mathematical foundation for analyzing feature-label attributions, managing spurious correlations, quantifying information gain, ensuring fairness, and evaluating uncertainty in prediction models, including large language models. Theoretical verification shows that AP-Calculus not only extends but can also subsume traditional do-calculus for many practical applications, offering a more direct approach to causal inference in supervised learning contexts.

An AI agent might surprisingly find she has reached an unknown state which she has never been aware of -- an unknown unknown. We mathematically ground this scenario in reinforcement learning: an agent, after taking an action calculated from value functions $Q$ and $V$ defined on the {\it {aware domain}}, reaches a state out of the domain. To enable the agent to handle this scenario, we propose an {\it episodic Markov decision {process} with growing awareness} (EMDP-GA) model, taking a new {\it noninformative value expansion} (NIVE) approach to expand value functions to newly aware areas: when an agent arrives at an unknown unknown, value functions $Q$ and $V$ whereon are initialised by noninformative beliefs -- the averaged values on the aware domain. This design is out of respect for the complete absence of knowledge in the newly discovered state. The upper confidence bound momentum Q-learning is then adapted to the growing awareness for training the EMDP-GA model. We prove that (1) the regret of our approach is asymptotically consistent with the state of the art (SOTA) without exposure to unknown unknowns in an extremely uncertain environment, and (2) our computational complexity and space complexity are comparable with the SOTA -- these collectively suggest that though an unknown unknown is surprising, it will be asymptotically properly discovered with decent speed and an affordable cost.

Over the past decades, there has been a surge of interest in studying low-dimensional structures within high-dimensional data. Statistical factor models $-$ i.e., low-rank plus diagonal covariance structures $-$ offer a powerful framework for modeling such structures. However, traditional methods for fitting statistical factor models, such as principal component analysis (PCA) or maximum likelihood estimation assuming the data is Gaussian, are highly sensitive to heavy tails and outliers in the observed data. In this paper, we propose a novel expectation-maximization (EM) algorithm for robustly fitting statistical factor models. Our approach is based on Tyler's M-estimator of the scatter matrix for an elliptical distribution, and consists of solving Tyler's maximum likelihood estimation problem while imposing a structural constraint that enforces the low-rank plus diagonal covariance structure. We present numerical experiments on both synthetic and real examples, demonstrating the robustness of our method for direction-of-arrival estimation in nonuniform noise and subspace recovery.

Multi-modal contrastive learning as a self-supervised representation learning technique has achieved great success in foundation model training, such as CLIP~\citep{radford2021learning}. In this paper, we study the theoretical properties of the learned representations from multi-modal contrastive learning beyond linear representations and specific data distributions. Our analysis reveals that, enabled by temperature optimization, multi-modal contrastive learning not only maximizes mutual information between modalities but also adapts to intrinsic dimensions of data, which can be much lower than user-specified dimensions for representation vectors. Experiments on both synthetic and real-world datasets demonstrate the ability of contrastive learning to learn low-dimensional and informative representations, bridging theoretical insights and practical performance.

The m-out-of-n bootstrap, originally proposed by Bickel, Gotze, and Zwet (1992), approximates the distribution of a statistic by repeatedly drawing m subsamples (with m much smaller than n) without replacement from an original sample of size n. It is now routinely used for robust inference with heavy-tailed data, bandwidth selection, and other large-sample applications. Despite its broad applicability across econometrics, biostatistics, and machine learning, rigorous parameter-free guarantees for the soundness of the m-out-of-n bootstrap when estimating sample quantiles have remained elusive. This paper establishes such guarantees by analyzing the estimator of sample quantiles obtained from m-out-of-n resampling of a dataset of size n. We first prove a central limit theorem for a fully data-driven version of the estimator that holds under a mild moment condition and involves no unknown nuisance parameters. We then show that the moment assumption is essentially tight by constructing a counter-example in which the CLT fails. Strengthening the assumptions slightly, we derive an Edgeworth expansion that provides exact convergence rates and, as a corollary, a Berry Esseen bound on the bootstrap approximation error. Finally, we illustrate the scope of our results by deriving parameter-free asymptotic distributions for practical statistics, including the quantiles for random walk Metropolis-Hastings and the rewards of ergodic Markov decision processes, thereby demonstrating the usefulness of our theory in modern estimation and learning tasks.

Sparse mixture of experts (SMoE) offers an appealing solution to scale up the model complexity beyond the mean of increasing the network's depth or width. However, we argue that effective SMoE training remains challenging because of the suboptimal routing process where experts that perform computation do not directly contribute to the routing process. In this work, we propose competition, a novel mechanism to route tokens to experts with the highest neural response. Theoretically, we show that the competition mechanism enjoys a better sample efficiency than the traditional softmax routing. Furthermore, we develop CompeteSMoE, a simple yet effective algorithm to train large language models by deploying a router to learn the competition policy, thus enjoying strong performances at a low training overhead. Our extensive empirical evaluations on both the visual instruction tuning and language pre-training tasks demonstrate the efficacy, robustness, and scalability of CompeteSMoE compared to state-of-the-art SMoE strategies. We have made the implementation available at: https://github.com/Fsoft-AIC/CompeteSMoE. This work is an improved version of the previous study at arXiv:2402.02526

We study stochastic multi-agent systems in which agents must cooperate to maximize the probability of achieving a common reach-avoid objective. In many applications, during the execution of the system, the communication between the agents can be constrained by restrictions on the bandwidth currently available for exchanging local-state information between the agents. In this paper, we propose a method for computing joint action and communication policies for the group of agents that aim to satisfy the communication restrictions as much as possible while achieving the optimal reach-avoid probability when communication is unconstrained. Our method synthesizes a pair of action and communication policies robust to restrictions on the number of agents allowed to communicate. To this end, we introduce a novel cost function that measures the amount of information exchanged beyond what the communication policy allows. We evaluate our approach experimentally on a range of benchmarks and demonstrate that it is capable of computing pairs of action and communication policies that satisfy the communication restrictions, if such exist.

The emerging paradigm of leveraging pretrained large language models (LLMs) for time series forecasting has predominantly employed linguistic-temporal modality alignment strategies through token-level or layer-wise feature mapping. However, these approaches fundamentally neglect a critical insight: the core competency of LLMs resides not merely in processing localized token features but in their inherent capacity to model holistic sequence structures. This paper posits that effective cross-modal alignment necessitates structural consistency at the sequence level. We propose the Structure-Guided Cross-Modal Alignment (SGCMA), a framework that fully exploits and aligns the state-transition graph structures shared by time-series and linguistic data as sequential modalities, thereby endowing time series with language-like properties and delivering stronger generalization after modality alignment. SGCMA consists of two key components, namely Structure Alignment and Semantic Alignment. In Structure Alignment, a state transition matrix is learned from text data through Hidden Markov Models (HMMs), and a shallow transformer-based Maximum Entropy Markov Model (MEMM) receives the hot-start transition matrix and annotates each temporal patch into state probability, ensuring that the temporal representation sequence inherits language-like sequential dynamics. In Semantic Alignment, cross-attention is applied between temporal patches and the top-k tokens within each state, and the ultimate temporal embeddings are derived by the expected value of these embeddings using a weighted average based on state probabilities. Experiments on multiple benchmarks demonstrate that SGCMA achieves state-of-the-art performance, offering a novel approach to cross-modal alignment in time series forecasting.

Adapting to the addressee is crucial for successful explanations, yet poses significant challenges for dialogsystems. We adopt the approach of treating explanation generation as a non-stationary decision process, where the optimal strategy varies according to changing beliefs about the explainee and the interaction context. In this paper we address the questions of (1) how to track the interaction context and the relevant listener features in a formally defined computational partner model, and (2) how to utilize this model in the dynamically adjusted, rational decision process that determines the currently best explanation strategy. We propose a Bayesian inference-based approach to continuously update the partner model based on user feedback, and a non-stationary Markov Decision Process to adjust decision-making based on the partner model values. We evaluate an implementation of this framework with five simulated interlocutors, demonstrating its effectiveness in adapting to different partners with constant and even changing feedback behavior. The results show high adaptivity with distinct explanation strategies emerging for different partners, highlighting the potential of our approach to improve explainable AI systems and dialogsystems in general.