Daily Papers

We study the problem of optimally projecting the transition matrix of a finite ergodic multivariate Markov chain onto a lower-dimensional state space. Specifically, we seek to construct a projected Markov chain that optimizes various information-theoretic criteria under cardinality constraints. These criteria include entropy rate, information-theoretic distance to factorizability, independence, and stationarity. We formulate these tasks as best subset selection problems over multivariate Markov chains and leverage the submodular (or supermodular) structure of the objective functions to develop efficient greedy-based algorithms with theoretical guarantees. We extend our analysis to k-submodular settings and introduce a generalized version of the distorted greedy algorithm, which may be of independent interest. Finally, we illustrate the theory and algorithms through extensive numerical experiments with publicly available code on multivariate Markov chains associated with the Bernoulli-Laplace and Curie-Weiss model.

The common approach to communicate a large language model's (LLM) uncertainty is to add a percentage number or a hedging word to its response. But is this all we can do? Instead of generating a single answer and then hedging it, an LLM that is fully transparent to the user needs to be able to reflect on its internal belief distribution and output a summary of all options it deems possible, and how likely they are. To test whether LLMs possess this capability, we develop the SelfReflect metric, an information-theoretic distance between a given summary and a distribution over answers. In interventional and human studies, we find that SelfReflect indicates even slight deviations, yielding a fine measure of faithfulness between a summary string and an LLM's actual internal distribution over answers. With SelfReflect, we make a resounding negative observation: modern LLMs are, across the board, incapable of revealing what they are uncertain about, neither through reasoning, nor chains-of-thoughts, nor explicit finetuning. However, we do find that LLMs are able to generate faithful summaries of their uncertainties if we help them by sampling multiple outputs and feeding them back into the context. This simple approach shines a light at the universal way of communicating LLM uncertainties whose future development the SelfReflect score enables.

Deep neural networks (DNNs) exhibit an exceptional capacity for generalization in practical applications. This work aims to capture the effect and benefits of depth for supervised learning via information-theoretic generalization bounds. We first derive two hierarchical bounds on the generalization error in terms of the Kullback-Leibler (KL) divergence or the 1-Wasserstein distance between the train and test distributions of the network internal representations. The KL divergence bound shrinks as the layer index increases, while the Wasserstein bound implies the existence of a layer that serves as a generalization funnel, which attains a minimal 1-Wasserstein distance. Analytic expressions for both bounds are derived under the setting of binary Gaussian classification with linear DNNs. To quantify the contraction of the relevant information measures when moving deeper into the network, we analyze the strong data processing inequality (SDPI) coefficient between consecutive layers of three regularized DNN models: Dropout, DropConnect, and Gaussian noise injection. This enables refining our generalization bounds to capture the contraction as a function of the network architecture parameters. Specializing our results to DNNs with a finite parameter space and the Gibbs algorithm reveals that deeper yet narrower network architectures generalize better in those examples, although how broadly this statement applies remains a question.

Large-scale land enclosure for speculative mega-development constitutes a non-equilibrium spatial process whose velocity, topology, and irreversibility remain poorly quantified. We study the Pantai Indah Kapuk 2 (PIK2) coastal mega-development north of Jakarta, Indonesia, using eight years (2017--2024) of Sentinel-2 land-use/land-cover (LULC) data at 10-meter resolution. The landscape is projected onto a Marxian probability simplex partitioning terrestrial pixels into Commons, Agrarian, and Capital fractions. Fisher-Rao (FR) geodesic distances on this simplex identify a transformation pulse of 0.405~rad/yr during 2019--2020, coinciding with major construction activity. Absorbing Markov chain analysis yields expected absorption times into the built environment of 46.0~years for cropland and 38.1~years for tree cover, with a pooled built-area self-retention rate of 96.4%. Percolation analysis reveals that a giant connected component containing 89--95% of all built pixels persists at occupation probabilities p in [0.096, 0.162], far below the random percolation threshold p_c approx 0.593, indicating planned rather than stochastic spatial growth. The box-counting fractal dimension of the urban boundary increases from d_f = 1.316 to 1.397, consistent with increasingly irregular frontier expansion. These results suggest that information-geometric and statistical-mechanical tools can characterize the kinematic and topological signatures of capitalist spatial accumulation with quantitative precision.

Modern semantic search and retrieval-augmented generation (RAG) systems rely predominantly on in-memory approximate nearest neighbor (ANN) indexes over high-precision floating-point vectors, resulting in escalating operational cost and inherent trade-offs between latency, throughput, and retrieval accuracy. This paper analyzes the architectural limitations of the dominant "HNSW + float32 + cosine similarity" stack and evaluates existing cost-reduction strategies, including storage disaggregation and lossy vector quantization, which inevitably sacrifice either performance or accuracy. We introduce and empirically evaluate an alternative information-theoretic architecture based on maximally informative binarization (MIB), efficient bitwise distance metrics, and an information-theoretic scoring (ITS) mechanism. Unlike conventional ANN systems, this approach enables exhaustive search over compact binary representations, allowing deterministic retrieval and eliminating accuracy degradation under high query concurrency. Using the MAIR benchmark across 14 datasets and 10,038 queries, we compare this architecture against Elasticsearch, Pinecone, PGVector, and Qdrant. Results demonstrate retrieval quality comparable to full-precision systems, while achieving substantially lower latency and maintaining constant throughput at high request rates. We show that this architectural shift enables a truly serverless, cost-per-query deployment model, challenging the necessity of large in-memory ANN indexes for high-quality semantic search.

Optimal transport aligns samples across distributions by minimizing the transportation cost between them, e.g., the geometric distances. Yet, it ignores coherence structure in the data such as clusters, does not handle outliers well, and cannot integrate new data points. To address these drawbacks, we propose InfoOT, an information-theoretic extension of optimal transport that maximizes the mutual information between domains while minimizing geometric distances. The resulting objective can still be formulated as a (generalized) optimal transport problem, and can be efficiently solved by projected gradient descent. This formulation yields a new projection method that is robust to outliers and generalizes to unseen samples. Empirically, InfoOT improves the quality of alignments across benchmarks in domain adaptation, cross-domain retrieval, and single-cell alignment.

We introduce the Information-Estimation Metric (IEM), a novel form of distance function derived from an underlying continuous probability density over a domain of signals. The IEM is rooted in a fundamental relationship between information theory and estimation theory, which links the log-probability of a signal with the errors of an optimal denoiser, applied to noisy observations of the signal. In particular, the IEM between a pair of signals is obtained by comparing their denoising error vectors over a range of noise amplitudes. Geometrically, this amounts to comparing the score vector fields of the blurred density around the signals over a range of blur levels. We prove that the IEM is a valid global distance metric and derive a closed-form expression for its local second-order approximation, which yields a Riemannian metric. For Gaussian-distributed signals, the IEM coincides with the Mahalanobis distance. But for more complex distributions, it adapts, both locally and globally, to the geometry of the distribution. In practice, the IEM can be computed using a learned denoiser (analogous to generative diffusion models) and solving a one-dimensional integral. To demonstrate the value of our framework, we learn an IEM on the ImageNet database. Experiments show that this IEM is competitive with or outperforms state-of-the-art supervised image quality metrics in predicting human perceptual judgments.

We carry out an information-theoretical analysis of a two-layer neural network trained from input-output pairs generated by a teacher network with matching architecture, in overparametrized regimes. Our results come in the form of bounds relating i) the mutual information between training data and network weights, or ii) the Bayes-optimal generalization error, to the same quantities but for a simpler (generalized) linear model for which explicit expressions are rigorously known. Our bounds, which are expressed in terms of the number of training samples, input dimension and number of hidden units, thus yield fundamental performance limits for any neural network (and actually any learning procedure) trained from limited data generated according to our two-layer teacher neural network model. The proof relies on rigorous tools from spin glasses and is guided by ``Gaussian equivalence principles'' lying at the core of numerous recent analyses of neural networks. With respect to the existing literature, which is either non-rigorous or restricted to the case of the learning of the readout weights only, our results are information-theoretic (i.e. are not specific to any learning algorithm) and, importantly, cover a setting where all the network parameters are trained.

Deep neural networks have demonstrated remarkable performance in supervised learning tasks but require large amounts of labeled data. Self-supervised learning offers an alternative paradigm, enabling the model to learn from data without explicit labels. Information theory has been instrumental in understanding and optimizing deep neural networks. Specifically, the information bottleneck principle has been applied to optimize the trade-off between compression and relevant information preservation in supervised settings. However, the optimal information objective in self-supervised learning remains unclear. In this paper, we review various approaches to self-supervised learning from an information-theoretic standpoint and present a unified framework that formalizes the self-supervised information-theoretic learning problem. We integrate existing research into a coherent framework, examine recent self-supervised methods, and identify research opportunities and challenges. Moreover, we discuss empirical measurement of information-theoretic quantities and their estimators. This paper offers a comprehensive review of the intersection between information theory, self-supervised learning, and deep neural networks.

Markov categories are a novel framework to describe and treat problems in probability and information theory. In this work we combine the categorical formalism with the traditional quantitative notions of entropy, mutual information, and data processing inequalities. We show that several quantitative aspects of information theory can be captured by an enriched version of Markov categories, where the spaces of morphisms are equipped with a divergence or even a metric. As it is customary in information theory, mutual information can be defined as a measure of how far a joint source is from displaying independence of its components. More strikingly, Markov categories give a notion of determinism for sources and channels, and we can define entropy exactly by measuring how far a source or channel is from being deterministic. This recovers Shannon and R\'enyi entropies, as well as the Gini-Simpson index used in ecology to quantify diversity, and it can be used to give a conceptual definition of generalized entropy.

When two different parties use the same learning rule on their own data, how can we test whether the distributions of the two outcomes are similar? In this paper, we study the similarity of outcomes of learning rules through the lens of the Total Variation (TV) distance of distributions. We say that a learning rule is TV indistinguishable if the expected TV distance between the posterior distributions of its outputs, executed on two training data sets drawn independently from the same distribution, is small. We first investigate the learnability of hypothesis classes using TV indistinguishable learners. Our main results are information-theoretic equivalences between TV indistinguishability and existing algorithmic stability notions such as replicability and approximate differential privacy. Then, we provide statistical amplification and boosting algorithms for TV indistinguishable learners.

In this work, we present a variety of novel information-theoretic generalization bounds for learning algorithms, from the supersample setting of Steinke & Zakynthinou (2020)-the setting of the "conditional mutual information" framework. Our development exploits projecting the loss pair (obtained from a training instance and a testing instance) down to a single number and correlating loss values with a Rademacher sequence (and its shifted variants). The presented bounds include square-root bounds, fast-rate bounds, including those based on variance and sharpness, and bounds for interpolating algorithms etc. We show theoretically or empirically that these bounds are tighter than all information-theoretic bounds known to date on the same supersample setting.

Does semantic communication require a semantic information theory parallel to Shannon's information theory, or can Shannon's work be generalized for semantic communication? This paper advocates for the latter and introduces a semantic generalization of Shannon's information theory (G theory for short). The core idea is to replace the distortion constraint with the semantic constraint, achieved by utilizing a set of truth functions as a semantic channel. These truth functions enable the expressions of semantic distortion, semantic information measures, and semantic information loss. Notably, the maximum semantic information criterion is equivalent to the maximum likelihood criterion and similar to the Regularized Least Squares criterion. This paper shows G theory's applications to daily and electronic semantic communication, machine learning, constraint control, Bayesian confirmation, portfolio theory, and information value. The improvements in machine learning methods involve multilabel learning and classification, maximum mutual information classification, mixture models, and solving latent variables. Furthermore, insights from statistical physics are discussed: Shannon information is similar to free energy; semantic information to free energy in local equilibrium systems; and information efficiency to the efficiency of free energy in performing work. The paper also proposes refining Friston's minimum free energy principle into the maximum information efficiency principle. Lastly, it compares G theory with other semantic information theories and discusses its limitation in representing the semantics of complex data.

This paper presents a novel information-theoretic perspective on generalization in machine learning by framing the learning problem within the context of lossy compression and applying finite blocklength analysis. In our approach, the sampling of training data formally corresponds to an encoding process, and the model construction to a decoding process. By leveraging finite blocklength analysis, we derive lower bounds on sample complexity and generalization error for a fixed randomized learning algorithm and its associated optimal sampling strategy. Our bounds explicitly characterize the degree of overfitting of the learning algorithm and the mismatch between its inductive bias and the task as distinct terms. This separation provides a significant advantage over existing frameworks. Additionally, we decompose the overfitting term to show its theoretical connection to existing metrics found in information-theoretic bounds and stability theory, unifying these perspectives under our proposed framework.

The efficient coding hypothesis proposes that the response properties of sensory systems are adapted to the statistics of their inputs such that they capture maximal information about the environment, subject to biological constraints. While elegant, information theoretic properties are notoriously difficult to measure in practical settings or to employ as objective functions in optimization. This difficulty has necessitated that computational models designed to test the hypothesis employ several different information metrics ranging from approximations and lower bounds to proxy measures like reconstruction error. Recent theoretical advances have characterized a novel and ecologically relevant efficiency metric, the manifold capacity, which is the number of object categories that may be represented in a linearly separable fashion. However, calculating manifold capacity is a computationally intensive iterative procedure that until now has precluded its use as an objective. Here we outline the simplifying assumptions that allow manifold capacity to be optimized directly, yielding Maximum Manifold Capacity Representations (MMCR). The resulting method is closely related to and inspired by advances in the field of self supervised learning (SSL), and we demonstrate that MMCRs are competitive with state of the art results on standard SSL benchmarks. Empirical analyses reveal differences between MMCRs and representations learned by other SSL frameworks, and suggest a mechanism by which manifold compression gives rise to class separability. Finally we evaluate a set of SSL methods on a suite of neural predictivity benchmarks, and find MMCRs are higly competitive as models of the ventral stream.

Contrastive learning is a highly successful technique for learning representations of data from labeled tuples, specifying the distance relations within the tuple. We study the sample complexity of contrastive learning, i.e. the minimum number of labeled tuples sufficient for getting high generalization accuracy. We give tight bounds on the sample complexity in a variety of settings, focusing on arbitrary distance functions, both general ell_p-distances, and tree metrics. Our main result is an (almost) optimal bound on the sample complexity of learning ell_p-distances for integer p. For any p ge 1 we show that tilde Theta(min(nd,n^2)) labeled tuples are necessary and sufficient for learning d-dimensional representations of n-point datasets. Our results hold for an arbitrary distribution of the input samples and are based on giving the corresponding bounds on the Vapnik-Chervonenkis/Natarajan dimension of the associated problems. We further show that the theoretical bounds on sample complexity obtained via VC/Natarajan dimension can have strong predictive power for experimental results, in contrast with the folklore belief about a substantial gap between the statistical learning theory and the practice of deep learning.

Can we learn more from data than existed in the generating process itself? Can new and useful information be constructed from merely applying deterministic transformations to existing data? Can the learnable content in data be evaluated without considering a downstream task? On these questions, Shannon information and Kolmogorov complexity come up nearly empty-handed, in part because they assume observers with unlimited computational capacity and fail to target the useful information content. In this work, we identify and exemplify three seeming paradoxes in information theory: (1) information cannot be increased by deterministic transformations; (2) information is independent of the order of data; (3) likelihood modeling is merely distribution matching. To shed light on the tension between these results and modern practice, and to quantify the value of data, we introduce epiplexity, a formalization of information capturing what computationally bounded observers can learn from data. Epiplexity captures the structural content in data while excluding time-bounded entropy, the random unpredictable content exemplified by pseudorandom number generators and chaotic dynamical systems. With these concepts, we demonstrate how information can be created with computation, how it depends on the ordering of the data, and how likelihood modeling can produce more complex programs than present in the data generating process itself. We also present practical procedures to estimate epiplexity which we show capture differences across data sources, track with downstream performance, and highlight dataset interventions that improve out-of-distribution generalization. In contrast to principles of model selection, epiplexity provides a theoretical foundation for data selection, guiding how to select, generate, or transform data for learning systems.

In this work, we conceptualize the learning process as information compression. We seek to equip generative pre-trained models with human-like learning capabilities that enable data compression during inference. We present a novel approach that utilizes the Generative Pre-trained Transformer (GPT) to approximate Kolmogorov complexity, with the aim of estimating the optimal Information Distance for few-shot learning. We first propose using GPT as a prior for lossless text compression, achieving a noteworthy compression ratio. Experiment with LLAMA2-7B backbone achieves a compression ratio of 15.5 on enwik9. We justify the pre-training objective of GPT models by demonstrating its equivalence to the compression length, and, consequently, its ability to approximate the information distance for texts. Leveraging the approximated information distance, our method allows the direct application of GPT models in quantitative text similarity measurements. Experiment results show that our method overall achieves superior performance compared to embedding and prompt baselines on challenging NLP tasks, including semantic similarity, zero and one-shot text classification, and zero-shot text ranking.

Mutual Information (MI) is a fundamental metric for quantifying dependency between two random variables. When we can access only the samples, but not the underlying distribution functions, we can evaluate MI using sample-based estimators. Assessment of such MI estimators, however, has almost always relied on analytical datasets including Gaussian multivariates. Such datasets allow analytical calculations of the true MI values, but they are limited in that they do not reflect the complexities of real-world datasets. This study introduces a comprehensive benchmark suite for evaluating neural MI estimators on unstructured datasets, specifically focusing on images and texts. By leveraging same-class sampling for positive pairing and introducing a binary symmetric channel trick, we show that we can accurately manipulate true MI values of real-world datasets. Using the benchmark suite, we investigate seven challenging scenarios, shedding light on the reliability of neural MI estimators for unstructured datasets.

A new information theoretic condition is presented for reconstructing a discrete random variable X based on the knowledge of a set of discrete functions of X. The reconstruction condition is derived from Shannon's 1953 lattice theory with two entropic metrics of Shannon and Rajski. Because such a theoretical material is relatively unknown and appears quite dispersed in different references, we first provide a synthetic description (with complete proofs) of its concepts, such as total, common and complementary informations. Definitions and properties of the two entropic metrics are also fully detailed and shown compatible with the lattice structure. A new geometric interpretation of such a lattice structure is then investigated that leads to a necessary (and sometimes sufficient) condition for reconstructing the discrete random variable X given a set { X_1,ldots,X_{n} } of elements in the lattice generated by X. Finally, this condition is illustrated in five specific examples of perfect reconstruction problems: reconstruction of a symmetric random variable from the knowledge of its sign and absolute value, reconstruction of a word from a set of linear combinations, reconstruction of an integer from its prime signature (fundamental theorem of arithmetic) and from its remainders modulo a set of coprime integers (Chinese remainder theorem), and reconstruction of the sorting permutation of a list from a minimal set of pairwise comparisons.

Learning complex functions that involve multi-step reasoning poses a significant challenge for standard supervised learning from input-output examples. Chain-of-thought (CoT) supervision, which provides intermediate reasoning steps together with the final output, has emerged as a powerful empirical technique, underpinning much of the recent progress in the reasoning capabilities of large language models. This paper develops a statistical theory of learning under CoT supervision. A key characteristic of the CoT setting, in contrast to standard supervision, is the mismatch between the training objective (CoT risk) and the test objective (end-to-end risk). A central part of our analysis, distinguished from prior work, is explicitly linking those two types of risk to achieve sharper sample complexity bounds. This is achieved via the *CoT information measure* I_{D, h_star}^{CoT}(epsilon; calH), which quantifies the additional discriminative power gained from observing the reasoning process. The main theoretical results demonstrate how CoT supervision can yield significantly faster learning rates compared to standard E2E supervision. Specifically, it is shown that the sample complexity required to achieve a target E2E error epsilon scales as d/I_{D, h_star}^{CoT}(epsilon; calH), where d is a measure of hypothesis class complexity, which can be much faster than standard d/epsilon rates. Information-theoretic lower bounds in terms of the CoT information are also obtained. Together, these results suggest that CoT information is a fundamental measure of statistical complexity for learning under chain-of-thought supervision.

Measuring geometric similarity between high-dimensional network representations is a topic of longstanding interest to neuroscience and deep learning. Although many methods have been proposed, only a few works have rigorously analyzed their statistical efficiency or quantified estimator uncertainty in data-limited regimes. Here, we derive upper and lower bounds on the worst-case convergence of standard estimators of shape distancex2014a measure of representational dissimilarity proposed by Williams et al. (2021).These bounds reveal the challenging nature of the problem in high-dimensional feature spaces. To overcome these challenges, we introduce a new method-of-moments estimator with a tunable bias-variance tradeoff. We show that this estimator achieves substantially lower bias than standard estimators in simulation and on neural data, particularly in high-dimensional settings. Thus, we lay the foundation for a rigorous statistical theory for high-dimensional shape analysis, and we contribute a new estimation method that is well-suited to practical scientific settings.

Mutual information (MI) is a fundamental measure of statistical dependence between two variables, yet accurate estimation from finite data remains notoriously difficult. No estimator is universally reliable, and common approaches fail in the high-dimensional, undersampled regimes typical of modern experiments. Recent machine learning-based estimators show promise, but their accuracy depends sensitively on dataset size, structure, and hyperparameters, with no accepted tests to detect failures. We close these gaps through a systematic evaluation of classical and neural MI estimators across standard benchmarks and new synthetic datasets tailored to challenging high-dimensional, undersampled regimes. We contribute: (i) a practical protocol for reliable MI estimation with explicit checks for statistical consistency; (ii) confidence intervals (error bars around estimates) that existing neural MI estimator do not provide; and (iii) a new class of probabilistic critics designed for high-dimensional, high-information settings. We demonstrate the effectiveness of our protocol with computational experiments, showing that it consistently matches or surpasses existing methods while uniquely quantifying its own reliability. We show that reliable MI estimation is sometimes achievable even in severely undersampled, high-dimensional datasets, provided they admit accurate low-dimensional representations. This broadens the scope of applicability of neural MI estimators and clarifies when such estimators can be trusted.

To learn intrinsic low-dimensional structures from high-dimensional data that most discriminate between classes, we propose the principle of Maximal Coding Rate Reduction (MCR^2), an information-theoretic measure that maximizes the coding rate difference between the whole dataset and the sum of each individual class. We clarify its relationships with most existing frameworks such as cross-entropy, information bottleneck, information gain, contractive and contrastive learning, and provide theoretical guarantees for learning diverse and discriminative features. The coding rate can be accurately computed from finite samples of degenerate subspace-like distributions and can learn intrinsic representations in supervised, self-supervised, and unsupervised settings in a unified manner. Empirically, the representations learned using this principle alone are significantly more robust to label corruptions in classification than those using cross-entropy, and can lead to state-of-the-art results in clustering mixed data from self-learned invariant features.

Given a database of bit strings A_1,ldots,A_min {0,1}^n, a fundamental data structure task is to estimate the distances between a given query Bin {0,1}^n with all the strings in the database. In addition, one might further want to ensure the integrity of the database by releasing these distance statistics in a secure manner. In this work, we propose differentially private (DP) data structures for this type of tasks, with a focus on Hamming and edit distance. On top of the strong privacy guarantees, our data structures are also time- and space-efficient. In particular, our data structure is epsilon-DP against any sequence of queries of arbitrary length, and for any query B such that the maximum distance to any string in the database is at most k, we output m distance estimates. Moreover, - For Hamming distance, our data structure answers any query in widetilde O(mk+n) time and each estimate deviates from the true distance by at most widetilde O(k/e^{epsilon/log k}); - For edit distance, our data structure answers any query in widetilde O(mk^2+n) time and each estimate deviates from the true distance by at most widetilde O(k/e^{epsilon/(log k log n)}). For moderate k, both data structures support sublinear query operations. We obtain these results via a novel adaptation of the randomized response technique as a bit flipping procedure, applied to the sketched strings.

Numerous deep learning algorithms have been inspired by and understood via the notion of information bottleneck, where unnecessary information is (often implicitly) minimized while task-relevant information is maximized. However, a rigorous argument for justifying why it is desirable to control information bottlenecks has been elusive. In this paper, we provide the first rigorous learning theory for justifying the benefit of information bottleneck in deep learning by mathematically relating information bottleneck to generalization errors. Our theory proves that controlling information bottleneck is one way to control generalization errors in deep learning, although it is not the only or necessary way. We investigate the merit of our new mathematical findings with experiments across a range of architectures and learning settings. In many cases, generalization errors are shown to correlate with the degree of information bottleneck: i.e., the amount of the unnecessary information at hidden layers. This paper provides a theoretical foundation for current and future methods through the lens of information bottleneck. Our new generalization bounds scale with the degree of information bottleneck, unlike the previous bounds that scale with the number of parameters, VC dimension, Rademacher complexity, stability or robustness. Our code is publicly available at: https://github.com/xu-ji/information-bottleneck

In supervised learning, understanding an input's proximity to the training data can help a model decide whether it has sufficient evidence for reaching a reliable prediction. While powerful probabilistic models such as Gaussian Processes naturally have this property, deep neural networks often lack it. In this paper, we introduce Distance Aware Bottleneck (DAB), i.e., a new method for enriching deep neural networks with this property. Building on prior information bottleneck approaches, our method learns a codebook that stores a compressed representation of all inputs seen during training. The distance of a new example from this codebook can serve as an uncertainty estimate for the example. The resulting model is simple to train and provides deterministic uncertainty estimates by a single forward pass. Finally, our method achieves better out-of-distribution (OOD) detection and misclassification prediction than prior methods, including expensive ensemble methods, deep kernel Gaussian Processes, and approaches based on the standard information bottleneck.

Entropy and mutual information in neural networks provide rich information on the learning process, but they have proven difficult to compute reliably in high dimensions. Indeed, in noisy and high-dimensional data, traditional estimates in ambient dimensions approach a fixed entropy and are prohibitively hard to compute. To address these issues, we leverage data geometry to access the underlying manifold and reliably compute these information-theoretic measures. Specifically, we define diffusion spectral entropy (DSE) in neural representations of a dataset as well as diffusion spectral mutual information (DSMI) between different variables representing data. First, we show that they form noise-resistant measures of intrinsic dimensionality and relationship strength in high-dimensional simulated data that outperform classic Shannon entropy, nonparametric estimation, and mutual information neural estimation (MINE). We then study the evolution of representations in classification networks with supervised learning, self-supervision, or overfitting. We observe that (1) DSE of neural representations increases during training; (2) DSMI with the class label increases during generalizable learning but stays stagnant during overfitting; (3) DSMI with the input signal shows differing trends: on MNIST it increases, while on CIFAR-10 and STL-10 it decreases. Finally, we show that DSE can be used to guide better network initialization and that DSMI can be used to predict downstream classification accuracy across 962 models on ImageNet. The official implementation is available at https://github.com/ChenLiu-1996/DiffusionSpectralEntropy.

The Information Bottleneck (IB) principle offers an information-theoretic framework for analyzing the training process of deep neural networks (DNNs). Its essence lies in tracking the dynamics of two mutual information (MI) values: one between the hidden layer and the class label, and the other between the hidden layer and the DNN input. According to the hypothesis put forth by Shwartz-Ziv and Tishby (2017), the training process consists of two distinct phases: fitting and compression. The latter phase is believed to account for the good generalization performance exhibited by DNNs. Due to the challenging nature of estimating MI between high-dimensional random vectors, this hypothesis has only been verified for toy NNs or specific types of NNs, such as quantized NNs and dropout NNs. In this paper, we introduce a comprehensive framework for conducting IB analysis of general NNs. Our approach leverages the stochastic NN method proposed by Goldfeld et al. (2019) and incorporates a compression step to overcome the obstacles associated with high dimensionality. In other words, we estimate the MI between the compressed representations of high-dimensional random vectors. The proposed method is supported by both theoretical and practical justifications. Notably, we demonstrate the accuracy of our estimator through synthetic experiments featuring predefined MI values. Finally, we perform IB analysis on a close-to-real-scale convolutional DNN, which reveals new features of the MI dynamics.

Distances between probability distributions that take into account the geometry of their sample space,like the Wasserstein or the Maximum Mean Discrepancy (MMD) distances have received a lot of attention in machine learning as they can, for instance, be used to compare probability distributions with disjoint supports. In this paper, we study a class of statistical Hilbert distances that we term the Schoenberg-Rao distances, a generalization of the MMD that allows one to consider a broader class of kernels, namely the conditionally negative semi-definite kernels. In particular, we introduce a principled way to construct such kernels and derive novel closed-form distances between mixtures of Gaussian distributions. These distances, derived from the concave Rao's quadratic entropy, enjoy nice theoretical properties and possess interpretable hyperparameters which can be tuned for specific applications. Our method constitutes a practical alternative to Wasserstein distances and we illustrate its efficiency on a broad range of machine learning tasks such as density estimation, generative modeling and mixture simplification.

The Sliced-Wasserstein distance (SW) is a computationally efficient and theoretically grounded alternative to the Wasserstein distance. Yet, the literature on its statistical properties -- or, more accurately, its generalization properties -- with respect to the distribution of slices, beyond the uniform measure, is scarce. To bring new contributions to this line of research, we leverage the PAC-Bayesian theory and a central observation that SW may be interpreted as an average risk, the quantity PAC-Bayesian bounds have been designed to characterize. We provide three types of results: i) PAC-Bayesian generalization bounds that hold on what we refer as adaptive Sliced-Wasserstein distances, i.e. SW defined with respect to arbitrary distributions of slices (among which data-dependent distributions), ii) a principled procedure to learn the distribution of slices that yields maximally discriminative SW, by optimizing our theoretical bounds, and iii) empirical illustrations of our theoretical findings.

The analysis of scientific data and complex multivariate systems requires information quantities that capture relationships among multiple random variables. Recently, new information-theoretic measures have been developed to overcome the shortcomings of classical ones, such as mutual information, that are restricted to considering pairwise interactions. Among them, the concept of information synergy and redundancy is crucial for understanding the high-order dependencies between variables. One of the most prominent and versatile measures based on this concept is O-information, which provides a clear and scalable way to quantify the synergy-redundancy balance in multivariate systems. However, its practical application is limited to simplified cases. In this work, we introduce SOmegaI, which allows for the first time to compute O-information without restrictive assumptions about the system. Our experiments validate our approach on synthetic data, and demonstrate the effectiveness of SOmegaI in the context of a real-world use case.

Few neural architectures lend themselves to provable learning with gradient based methods. One popular model is the single-index model, in which labels are produced by composing an unknown linear projection with a possibly unknown scalar link function. Learning this model with SGD is relatively well-understood, whereby the so-called information exponent of the link function governs a polynomial sample complexity rate. However, extending this analysis to deeper or more complicated architectures remains challenging. In this work, we consider single index learning in the setting of symmetric neural networks. Under analytic assumptions on the activation and maximum degree assumptions on the link function, we prove that gradient flow recovers the hidden planted direction, represented as a finitely supported vector in the feature space of power sum polynomials. We characterize a notion of information exponent adapted to our setting that controls the efficiency of learning.

Loss Given Default (LGD) modeling faces a fundamental data quality constraint: 90% of available training data consists of proxy estimates based on pre-distress balance sheets rather than actual recovery outcomes from completed bankruptcy proceedings. We demonstrate that this mixture-contaminated training structure causes systematic failure of recursive partitioning methods, with Random Forest achieving negative r-squared (-0.664, worse than predicting the mean) on held-out test data. Information-theoretic approaches based on Shannon entropy and mutual information provide superior generalization, achieving r-squared of 0.191 and RMSE of 0.284 on 1,218 corporate bankruptcies (1980-2023). Analysis reveals that leverage-based features contain 1.510 bits of mutual information while size effects contribute only 0.086 bits, contradicting regulatory assumptions about scale-dependent recovery. These results establish practical guidance for financial institutions deploying LGD models under Basel III requirements when representative outcome data is unavailable at sufficient scale. The findings generalize to medical outcomes research, climate forecasting, and technology reliability-domains where extended observation periods create unavoidable mixture structure in training data.

We introduce a differentiable estimator of range-partition entropy, a recent concept from computational geometry that enables algorithms to adapt to the "sortedness" of their input. While range-partition entropy provides strong guarantees in algorithm design, it has not yet been made accessible to deep learning. In this work, we (i) propose the first differentiable approximation of range-partition entropy, enabling its use as a trainable loss or regularizer; (ii) design EntropyNet, a neural module that restructures data into low-entropy forms to accelerate downstream instance-optimal algorithms; and (iii) extend this principle beyond geometry by applying entropy regularization directly to Transformer attention. Across tasks, we demonstrate that differentiable entropy improves efficiency without degrading correctness: in geometry, our method achieves up to 4.1times runtime speedups with negligible error (<0.2%); in deep learning, it induces structured attention patterns that yield 6% higher accuracy at 80% sparsity compared to L1 baselines. Our theoretical analysis provides approximation bounds for the estimator, and extensive ablations validate design choices. These results suggest that entropy-bounded computation is not only theoretically elegant but also a practical mechanism for adaptive learning, efficiency, and structured representation.

Entropy and its various generalizations are important in many fields, including mathematical statistics, communication theory, physics and computer science, for characterizing the amount of information associated with a probability distribution. In this paper we propose goodness-of-fit statistics for the multivariate Student and multivariate Pearson type II distributions, based on the maximum entropy principle and a class of estimators for Renyi entropy based on nearest neighbour distances. We prove the L2-consistency of these statistics using results on the subadditivity of Euclidean functionals on nearest neighbour graphs, and investigate their rate of convergence and asymptotic distribution using Monte Carlo methods.

We consider a number of graph kernels and proximity measures including commute time kernel, regularized Laplacian kernel, heat kernel, exponential diffusion kernel (also called "communicability"), etc., and the corresponding distances as applied to clustering nodes in random graphs and several well-known datasets. The model of generating random graphs involves edge probabilities for the pairs of nodes that belong to the same class or different predefined classes of nodes. It turns out that in most cases, logarithmic measures (i.e., measures resulting after taking logarithm of the proximities) perform better while distinguishing underlying classes than the "plain" measures. A comparison in terms of reject curves of inter-class and intra-class distances confirms this conclusion. A similar conclusion can be made for several well-known datasets. A possible origin of this effect is that most kernels have a multiplicative nature, while the nature of distances used in cluster algorithms is an additive one (cf. the triangle inequality). The logarithmic transformation is a tool to transform the first nature to the second one. Moreover, some distances corresponding to the logarithmic measures possess a meaningful cutpoint additivity property. In our experiments, the leader is usually the logarithmic Communicability measure. However, we indicate some more complicated cases in which other measures, typically, Communicability and plain Walk, can be the winners.

Mutual information maximization has emerged as a powerful learning objective for unsupervised representation learning obtaining state-of-the-art performance in applications such as object recognition, speech recognition, and reinforcement learning. However, such approaches are fundamentally limited since a tight lower bound of mutual information requires sample size exponential in the mutual information. This limits the applicability of these approaches for prediction tasks with high mutual information, such as in video understanding or reinforcement learning. In these settings, such techniques are prone to overfit, both in theory and in practice, and capture only a few of the relevant factors of variation. This leads to incomplete representations that are not optimal for downstream tasks. In this work, we empirically demonstrate that mutual information-based representation learning approaches do fail to learn complete representations on a number of designed and real-world tasks. To mitigate these problems we introduce the Wasserstein dependency measure, which learns more complete representations by using the Wasserstein distance instead of the KL divergence in the mutual information estimator. We show that a practical approximation to this theoretically motivated solution, constructed using Lipschitz constraint techniques from the GAN literature, achieves substantially improved results on tasks where incomplete representations are a major challenge.

To characterize the location (mean, median) of a set of graphs, one needs a notion of centrality that is adapted to metric spaces, since graph sets are not Euclidean spaces. A standard approach is to consider the Frechet mean. In this work, we equip a set of graphs with the pseudometric defined by the norm between the eigenvalues of their respective adjacency matrix. Unlike the edit distance, this pseudometric reveals structural changes at multiple scales, and is well adapted to studying various statistical problems for graph-valued data. We describe an algorithm to compute an approximation to the sample Frechet mean of a set of undirected unweighted graphs with a fixed size using this pseudometric.

The paper considers a new quantitative-qualitative proximity measure for the features of information objects, where data enters a common information resource from several sources independently. The goal is to determine the possibility of their relation to the same physical object (observation object). The proposed measure accounts for the possibility of differences in individual feature values - both quantitative and qualitative - caused by existing determination errors. To analyze the proximity of quantitative feature values, the author employs a probabilistic measure; for qualitative features, a measure of possibility is used. The paper demonstrates the feasibility of the proposed measure by checking its compliance with the axioms required of any measure. Unlike many known measures, the proposed approach does not require feature value transformation to ensure comparability. The work also proposes several variants of measures to determine the proximity of information objects (IO) based on a group of diverse features.

Large language models perform near-Bayesian inference yet violate permutation invariance on exchangeable data. We resolve this by showing transformers minimize expected conditional description length (cross-entropy) over orderings, E_pi[ell(Y mid Gamma_pi(X))], which admits a Kolmogorov-complexity interpretation up to additive constants, rather than the permutation-invariant description length ell(Y mid X). This makes them Bayesian in expectation, not in realization. We derive (i) a Quantified Martingale Violation bound showing order-induced deviations scale as O(log n) with constants; (ii) the Expectation-level Decompression Law linking information budgets to reliability for Bernoulli predicates; and (iii) deployable planners (B2T/RoH/ISR) for answer/abstain decisions. Empirically, permutation dispersion follows a+bln n (Qwen2-7B b approx 0.377, Llama-3.1-8B b approx 0.147); permutation mixtures improve ground-truth likelihood/accuracy; and randomized dose-response shows hallucinations drop by sim 0.13 per additional nat. A pre-specified audit with a fixed ISR=1.0 achieves near-0\% hallucinations via calibrated refusal at 24\% abstention. The framework turns hallucinations into predictable compression failures and enables principled information budgeting.

Estimating mutual information (MI) is a fundamental task in data science and machine learning. Existing estimators mainly rely on either highly flexible models (e.g., neural networks), which require large amounts of data, or overly simplified models (e.g., Gaussian copula), which fail to capture complex distributions. Drawing upon recent vector copula theory, we propose a principled interpolation between these two extremes to achieve a better trade-off between complexity and capacity. Experiments on state-of-the-art synthetic benchmarks and real-world data with diverse modalities demonstrate the advantages of the proposed estimator.

Many learning algorithms such as kernel machines, nearest neighbors, clustering, or anomaly detection, are based on the concept of 'distance' or 'similarity'. Before similarities are used for training an actual machine learning model, we would like to verify that they are bound to meaningful patterns in the data. In this paper, we propose to make similarities interpretable by augmenting them with an explanation in terms of input features. We develop BiLRP, a scalable and theoretically founded method to systematically decompose similarity scores on pairs of input features. Our method can be expressed as a composition of LRP explanations, which were shown in previous works to scale to highly nonlinear functions. Through an extensive set of experiments, we demonstrate that BiLRP robustly explains complex similarity models, e.g. built on VGG-16 deep neural network features. Additionally, we apply our method to an open problem in digital humanities: detailed assessment of similarity between historical documents such as astronomical tables. Here again, BiLRP provides insight and brings verifiability into a highly engineered and problem-specific similarity model.

Neural networks achieve remarkable performance through superposition: encoding multiple features as overlapping directions in activation space rather than dedicating individual neurons to each feature. This challenges interpretability, yet we lack principled methods to measure superposition. We present an information-theoretic framework measuring a neural representation's effective degrees of freedom. We apply Shannon entropy to sparse autoencoder activations to compute the number of effective features as the minimum neurons needed for interference-free encoding. Equivalently, this measures how many "virtual neurons" the network simulates through superposition. When networks encode more effective features than actual neurons, they must accept interference as the price of compression. Our metric strongly correlates with ground truth in toy models, detects minimal superposition in algorithmic tasks, and reveals systematic reduction under dropout. Layer-wise patterns mirror intrinsic dimensionality studies on Pythia-70M. The metric also captures developmental dynamics, detecting sharp feature consolidation during grokking. Surprisingly, adversarial training can increase effective features while improving robustness, contradicting the hypothesis that superposition causes vulnerability. Instead, the effect depends on task complexity and network capacity: simple tasks with ample capacity allow feature expansion (abundance regime), while complex tasks or limited capacity force reduction (scarcity regime). By defining superposition as lossy compression, this work enables principled measurement of how neural networks organize information under computational constraints, connecting superposition to adversarial robustness.

Given a set of dissimilarity measurements amongst data points, determining what metric representation is most "consistent" with the input measurements or the metric that best captures the relevant geometric features of the data is a key step in many machine learning algorithms. Existing methods are restricted to specific kinds of metrics or small problem sizes because of the large number of metric constraints in such problems. In this paper, we provide an active set algorithm, Project and Forget, that uses Bregman projections, to solve metric constrained problems with many (possibly exponentially) inequality constraints. We provide a theoretical analysis of Project and Forget and prove that our algorithm converges to the global optimal solution and that the L_2 distance of the current iterate to the optimal solution decays asymptotically at an exponential rate. We demonstrate that using our method we can solve large problem instances of three types of metric constrained problems: general weight correlation clustering, metric nearness, and metric learning; in each case, out-performing the state of the art methods with respect to CPU times and problem sizes.

A new sharp inequality featuring the differential Rényi entropy, the Rényi divergence and the Rényi cross-entropy of a pair of probability density functions is established. The equality is reached when one of the probability density function is an escort density of the other. This inequality is applied, together with a general framework of a pair of transformations reciprocal to each other, to derive a number of further inequalities involving both classical and new informational functionals. A remarkable fact is that, in all these inequalities, the Rényi divergence of two probability density functions is sharply bounded by quotients of informational functionals of cross-type and single type. More precisely, we derive sharp inequalities composed by relative and cross versions of the absolute moments, or of the Fisher information measures (among others), and involving two and three probability density functions.

Assessing the fidelity and diversity of the generative model is a difficult but important issue for technological advancement. So, recent papers have introduced k-Nearest Neighbor (kNN) based precision-recall metrics to break down the statistical distance into fidelity and diversity. While they provide an intuitive method, we thoroughly analyze these metrics and identify oversimplified assumptions and undesirable properties of kNN that result in unreliable evaluation, such as susceptibility to outliers and insensitivity to distributional changes. Thus, we propose novel metrics, P-precision and P-recall (PP\&PR), based on a probabilistic approach that address the problems. Through extensive investigations on toy experiments and state-of-the-art generative models, we show that our PP\&PR provide more reliable estimates for comparing fidelity and diversity than the existing metrics. The codes are available at https://github.com/kdst-team/Probablistic_precision_recall.

Image ranking is to rank images based on some known ranked images. In this paper, we propose an improved linear ordinal distance metric learning approach based on the linear distance metric learning model. By decomposing the distance metric A as L^TL, the problem can be cast as looking for a linear map between two sets of points in different spaces, meanwhile maintaining some data structures. The ordinal relation of the labels can be maintained via classical multidimensional scaling, a popular tool for dimension reduction in statistics. A least squares fitting term is then introduced to the cost function, which can also maintain the local data structure. The resulting model is an unconstrained problem, and can better fit the data structure. Extensive numerical results demonstrate the improvement of the new approach over the linear distance metric learning model both in speed and ranking performance.

Credit risk modeling relies extensively on Weight of Evidence (WoE) and Information Value (IV) for feature engineering, and Population Stability Index (PSI) for drift monitoring, yet their theoretical foundations remain disconnected. We establish a unified information-theoretic framework revealing these industry-standard metrics as instances of classical information divergences. Specifically, we prove that IV exactly equals PSI (Jeffreys divergence) computed between good and bad credit outcomes over identical bins. Through the delta method applied to WoE transformations, we derive standard errors for IV and PSI, enabling formal hypothesis testing and probabilistic fairness constraints for the first time. We formalize credit modeling's inherent performance-fairness trade-off as maximizing IV for predictive power while minimizing IV for protected attributes. Using automated binning with depth-1 XGBoost stumps, we compare three encoding strategies: logistic regression with one-hot encoding, WoE transformation, and constrained XGBoost. All methods achieve comparable predictive performance (AUC 0.82-0.84), demonstrating that principled, information-theoretic binning outweighs encoding choice. Mixed-integer programming traces Pareto-efficient solutions along the performance-fairness frontier with uncertainty quantification. This framework bridges theory and practice, providing the first rigorous statistical foundation for widely-used credit risk metrics while offering principled tools for balancing accuracy and fairness in regulated environments.

As the field of representation learning grows, there has been a proliferation of different loss functions to solve different classes of problems. We introduce a single information-theoretic equation that generalizes a large collection of modern loss functions in machine learning. In particular, we introduce a framework that shows that several broad classes of machine learning methods are precisely minimizing an integrated KL divergence between two conditional distributions: the supervisory and learned representations. This viewpoint exposes a hidden information geometry underlying clustering, spectral methods, dimensionality reduction, contrastive learning, and supervised learning. This framework enables the development of new loss functions by combining successful techniques from across the literature. We not only present a wide array of proofs, connecting over 23 different approaches, but we also leverage these theoretical results to create state-of-the-art unsupervised image classifiers that achieve a +8% improvement over the prior state-of-the-art on unsupervised classification on ImageNet-1K. We also demonstrate that I-Con can be used to derive principled debiasing methods which improve contrastive representation learners.

Deep metric learning, which learns discriminative features to process image clustering and retrieval tasks, has attracted extensive attention in recent years. A number of deep metric learning methods, which ensure that similar examples are mapped close to each other and dissimilar examples are mapped farther apart, have been proposed to construct effective structures for loss functions and have shown promising results. In this paper, different from the approaches on learning the loss structures, we propose a robust SNR distance metric based on Signal-to-Noise Ratio (SNR) for measuring the similarity of image pairs for deep metric learning. By exploring the properties of our SNR distance metric from the view of geometry space and statistical theory, we analyze the properties of our metric and show that it can preserve the semantic similarity between image pairs, which well justify its suitability for deep metric learning. Compared with Euclidean distance metric, our SNR distance metric can further jointly reduce the intra-class distances and enlarge the inter-class distances for learned features. Leveraging our SNR distance metric, we propose Deep SNR-based Metric Learning (DSML) to generate discriminative feature embeddings. By extensive experiments on three widely adopted benchmarks, including CARS196, CUB200-2011 and CIFAR10, our DSML has shown its superiority over other state-of-the-art methods. Additionally, we extend our SNR distance metric to deep hashing learning, and conduct experiments on two benchmarks, including CIFAR10 and NUS-WIDE, to demonstrate the effectiveness and generality of our SNR distance metric.

In this work we present a new method for the estimation of Mutual Information (MI) between random variables. Our approach is based on an original interpretation of the Girsanov theorem, which allows us to use score-based diffusion models to estimate the Kullback Leibler divergence between two densities as a difference between their score functions. As a by-product, our method also enables the estimation of the entropy of random variables. Armed with such building blocks, we present a general recipe to measure MI, which unfolds in two directions: one uses conditional diffusion process, whereas the other uses joint diffusion processes that allow simultaneous modelling of two random variables. Our results, which derive from a thorough experimental protocol over all the variants of our approach, indicate that our method is more accurate than the main alternatives from the literature, especially for challenging distributions. Furthermore, our methods pass MI self-consistency tests, including data processing and additivity under independence, which instead are a pain-point of existing methods.

The mechanisms behind the success of multi-view self-supervised learning (MVSSL) are not yet fully understood. Contrastive MVSSL methods have been studied through the lens of InfoNCE, a lower bound of the Mutual Information (MI). However, the relation between other MVSSL methods and MI remains unclear. We consider a different lower bound on the MI consisting of an entropy and a reconstruction term (ER), and analyze the main MVSSL families through its lens. Through this ER bound, we show that clustering-based methods such as DeepCluster and SwAV maximize the MI. We also re-interpret the mechanisms of distillation-based approaches such as BYOL and DINO, showing that they explicitly maximize the reconstruction term and implicitly encourage a stable entropy, and we confirm this empirically. We show that replacing the objectives of common MVSSL methods with this ER bound achieves competitive performance, while making them stable when training with smaller batch sizes or smaller exponential moving average (EMA) coefficients. Github repo: https://github.com/apple/ml-entropy-reconstruction.

We argue that the estimation of mutual information between high dimensional continuous random variables can be achieved by gradient descent over neural networks. We present a Mutual Information Neural Estimator (MINE) that is linearly scalable in dimensionality as well as in sample size, trainable through back-prop, and strongly consistent. We present a handful of applications on which MINE can be used to minimize or maximize mutual information. We apply MINE to improve adversarially trained generative models. We also use MINE to implement Information Bottleneck, applying it to supervised classification; our results demonstrate substantial improvement in flexibility and performance in these settings.

Privacy-utility tradeoff remains as one of the fundamental issues of differentially private machine learning. This paper introduces a geometrically inspired kernel-based approach to mitigate the accuracy-loss issue in classification. In this approach, a representation of the affine hull of given data points is learned in Reproducing Kernel Hilbert Spaces (RKHS). This leads to a novel distance measure that hides privacy-sensitive information about individual data points and improves the privacy-utility tradeoff via significantly reducing the risk of membership inference attacks. The effectiveness of the approach is demonstrated through experiments on MNIST dataset, Freiburg groceries dataset, and a real biomedical dataset. It is verified that the approach remains computationally practical. The application of the approach to federated learning is considered and it is observed that the accuracy-loss due to data being distributed is either marginal or not significantly high.

Existing methods for evaluating graph generative models primarily rely on Maximum Mean Discrepancy (MMD) metrics based on graph descriptors. While these metrics can rank generative models, they do not provide an absolute measure of performance. Their values are also highly sensitive to extrinsic parameters, namely kernel and descriptor parametrization, making them incomparable across different graph descriptors. We introduce PolyGraph Discrepancy (PGD), a new evaluation framework that addresses these limitations. It approximates the Jensen-Shannon distance of graph distributions by fitting binary classifiers to distinguish between real and generated graphs, featurized by these descriptors. The data log-likelihood of these classifiers approximates a variational lower bound on the JS distance between the two distributions. Resulting metrics are constrained to the unit interval [0,1] and are comparable across different graph descriptors. We further derive a theoretically grounded summary metric that combines these individual metrics to provide a maximally tight lower bound on the distance for the given descriptors. Thorough experiments demonstrate that PGD provides a more robust and insightful evaluation compared to MMD metrics. The PolyGraph framework for benchmarking graph generative models is made publicly available at https://github.com/BorgwardtLab/polygraph-benchmark.

For a parametric model of distributions, the closest distribution in the model to the true distribution located outside the model is considered. Measuring the closeness between two distributions with the Kullback-Leibler (K-L) divergence, the closest distribution is called the "information projection." The estimation risk of the maximum likelihood estimator (MLE) is defined as the expectation of K-L divergence between the information projection and the predictive distribution with plugged-in MLE. Here, the asymptotic expansion of the risk is derived up to n^{-2}-order, and the sufficient condition on the risk for the Bayes error rate between the true distribution and the information projection to be lower than a specified value is investigated. Combining these results, the "p-n criterion" is proposed, which determines whether the MLE is sufficiently close to the information projection for the given model and sample. In particular, the criterion for an exponential family model is relatively simple and can be used for a complex model with no explicit form of normalizing constant. This criterion can constitute a solution to the sample size or model acceptance problem. Use of the p-n criteria is demonstrated for two practical datasets. The relationship between the results and information criteria is also studied.

The information bottleneck (IB) approach is popular to improve the generalization, robustness and explainability of deep neural networks. Essentially, it aims to find a minimum sufficient representation t by striking a trade-off between a compression term I(x;t) and a prediction term I(y;t), where I(cdot;cdot) refers to the mutual information (MI). MI is for the IB for the most part expressed in terms of the Kullback-Leibler (KL) divergence, which in the regression case corresponds to prediction based on mean squared error (MSE) loss with Gaussian assumption and compression approximated by variational inference. In this paper, we study the IB principle for the regression problem and develop a new way to parameterize the IB with deep neural networks by exploiting favorable properties of the Cauchy-Schwarz (CS) divergence. By doing so, we move away from MSE-based regression and ease estimation by avoiding variational approximations or distributional assumptions. We investigate the improved generalization ability of our proposed CS-IB and demonstrate strong adversarial robustness guarantees. We demonstrate its superior performance on six real-world regression tasks over other popular deep IB approaches. We additionally observe that the solutions discovered by CS-IB always achieve the best trade-off between prediction accuracy and compression ratio in the information plane. The code is available at https://github.com/SJYuCNEL/Cauchy-Schwarz-Information-Bottleneck.

While theoretically appealing, the application of the Wasserstein distance to large-scale machine learning problems has been hampered by its prohibitive computational cost. The sliced Wasserstein distance and its variants improve the computational efficiency through the random projection, yet they suffer from low accuracy if the number of projections is not sufficiently large, because the majority of projections result in trivially small values. In this work, we propose a new family of distance metrics, called augmented sliced Wasserstein distances (ASWDs), constructed by first mapping samples to higher-dimensional hypersurfaces parameterized by neural networks. It is derived from a key observation that (random) linear projections of samples residing on these hypersurfaces would translate to much more flexible nonlinear projections in the original sample space, so they can capture complex structures of the data distribution. We show that the hypersurfaces can be optimized by gradient ascent efficiently. We provide the condition under which the ASWD is a valid metric and show that this can be obtained by an injective neural network architecture. Numerical results demonstrate that the ASWD significantly outperforms other Wasserstein variants for both synthetic and real-world problems.

Quantifying similarity between neural representations -- e.g. hidden layer activation vectors -- is a perennial problem in deep learning and neuroscience research. Existing methods compare deterministic responses (e.g. artificial networks that lack stochastic layers) or averaged responses (e.g., trial-averaged firing rates in biological data). However, these measures of _deterministic_ representational similarity ignore the scale and geometric structure of noise, both of which play important roles in neural computation. To rectify this, we generalize previously proposed shape metrics (Williams et al. 2021) to quantify differences in _stochastic_ representations. These new distances satisfy the triangle inequality, and thus can be used as a rigorous basis for many supervised and unsupervised analyses. Leveraging this novel framework, we find that the stochastic geometries of neurobiological representations of oriented visual gratings and naturalistic scenes respectively resemble untrained and trained deep network representations. Further, we are able to more accurately predict certain network attributes (e.g. training hyperparameters) from its position in stochastic (versus deterministic) shape space.

This paper addresses the problem of formalizing and quantifying the concept of "intensional inheritance" between two concepts. We begin by conceiving the intensional inheritance of W from F as the amount of information the proposition "x is F " provides about the proposition "x is W. To flesh this out, we consider concepts F and W defined by sets of properties left{F_{1}, F_{2}, ldots, F_{n}right} and left{W_{1}, W_{2}, ldots, W_{m}right} with associated degrees left{d_{1}, d_{2}, ldots, d_{n}right} and left{e_{1}, e_{2}, ldots, e_{m}right}, respectively, where the properties may overlap. We then derive formulas for the intensional inheritance using both Shannon information theory and algorithmic information theory, incorporating interaction information among properties. We examine a special case where all properties are mutually exclusive and calculate the intensional inheritance in this case in both frameworks. We also derive expressions for P(W mid F) based on the mutual information formula. Finally we consider the relationship between intensional inheritance and conventional set-theoretic "extensional" inheritance, concluding that in our information-theoretic framework, extensional inheritance emerges as a special case of intensional inheritance.

A fundamental question in modern machine learning is why large, over-parameterized models, such as deep neural networks and transformers, tend to generalize well, even when their number of parameters far exceeds the number of training samples. We investigate this phenomenon through the lens of information theory, grounded in universal learning theory. Specifically, we study a Bayesian mixture learner with log-loss and (almost) uniform prior over an expansive hypothesis class. Our key result shows that the learner's regret is not determined by the overall size of the hypothesis class, but rather by the cumulative probability of all models that are close, in Kullback-Leibler divergence distance, to the true data-generating process. We refer to this cumulative probability as the weight of the hypothesis. This leads to a natural notion of model simplicity: simple models are those with large weight and thus require fewer samples to generalize, while complex models have small weight and need more data. This perspective provides a rigorous and intuitive explanation for why over-parameterized models often avoid overfitting: the presence of simple hypotheses allows the posterior to concentrate on them when supported by the data. We further bridge theory and practice by recalling that stochastic gradient descent with Langevin dynamics samples from the correct posterior distribution, enabling our theoretical learner to be approximated using standard machine learning methods combined with ensemble learning. Our analysis yields non-uniform regret bounds and aligns with key practical concepts such as flat minima and model distillation. The results apply broadly across online, batch, and supervised learning settings, offering a unified and principled understanding of the generalization behavior of modern AI systems.

The present work explores the theoretical limits of Machine Learning (ML) within the framework of Kolmogorov's theory of Algorithmic Probability, which clarifies the notion of entropy as Expected Kolmogorov Complexity and formalizes other fundamental concepts such as Occam's razor via Levin's Universal Distribution. As a fundamental application, we develop Maximum Entropy methods that allow us to derive the Erdos--Kac Law in Probabilistic Number Theory, and establish the impossibility of discovering a formula for primes using Machine Learning via the Prime Coding Theorem.

Learning compact discrete representations of data is a key task on its own or for facilitating subsequent processing of data. In this paper we present a model that produces Discrete InfoMax Codes (DIMCO); we learn a probabilistic encoder that yields k-way d-dimensional codes associated with input data. Our model's learning objective is to maximize the mutual information between codes and labels with a regularization, which enforces entries of a codeword to be as independent as possible. We show that the infomax principle also justifies previous loss functions (e.g., cross-entropy) as its special cases. Our analysis also shows that using shorter codes, as DIMCO does, reduces overfitting in the context of few-shot classification. Through experiments in various domains, we observe this implicit meta-regularization effect of DIMCO. Furthermore, we show that the codes learned by DIMCO are efficient in terms of both memory and retrieval time compared to previous methods.

We propose a fully data-driven approach to designing mutual information (MI) estimators. Since any MI estimator is a function of the observed sample from two random variables, we parameterize this function with a neural network (MIST) and train it end-to-end to predict MI values. Training is performed on a large meta-dataset of 625,000 synthetic joint distributions with known ground-truth MI. To handle variable sample sizes and dimensions, we employ a two-dimensional attention scheme ensuring permutation invariance across input samples. To quantify uncertainty, we optimize a quantile regression loss, enabling the estimator to approximate the sampling distribution of MI rather than return a single point estimate. This research program departs from prior work by taking a fully empirical route, trading universal theoretical guarantees for flexibility and efficiency. Empirically, the learned estimators largely outperform classical baselines across sample sizes and dimensions, including on joint distributions unseen during training. The resulting quantile-based intervals are well-calibrated and more reliable than bootstrap-based confidence intervals, while inference is orders of magnitude faster than existing neural baselines. Beyond immediate empirical gains, this framework yields trainable, fully differentiable estimators that can be embedded into larger learning pipelines. Moreover, exploiting MI's invariance to invertible transformations, meta-datasets can be adapted to arbitrary data modalities via normalizing flows, enabling flexible training for diverse target meta-distributions.

We study distributed contextual linear bandits with stochastic contexts, where N agents act cooperatively to solve a linear bandit-optimization problem with d-dimensional features over the course of T rounds. For this problem, we derive the first ever information-theoretic lower bound Omega(dN) on the communication cost of any algorithm that performs optimally in a regret minimization setup. We then propose a distributed batch elimination version of the LinUCB algorithm, DisBE-LUCB, where the agents share information among each other through a central server. We prove that the communication cost of DisBE-LUCB matches our lower bound up to logarithmic factors. In particular, for scenarios with known context distribution, the communication cost of DisBE-LUCB is only mathcal{O}(dN) and its regret is {mathcal{O}}(dNT), which is of the same order as that incurred by an optimal single-agent algorithm for NT rounds. We also provide similar bounds for practical settings where the context distribution can only be estimated. Therefore, our proposed algorithm is nearly minimax optimal in terms of both regret and communication cost. Finally, we propose DecBE-LUCB, a fully decentralized version of DisBE-LUCB, which operates without a central server, where agents share information with their immediate neighbors through a carefully designed consensus procedure.

Collections of probability distributions arise in a variety of applications ranging from user activity pattern analysis to brain connectomics. In practice these distributions can be defined over diverse domain types including finite intervals, circles, cylinders, spheres, other manifolds, and graphs. This paper introduces an approach for detecting differences between two collections of distributions over such general domains. To this end, we propose the intrinsic slicing construction that yields a novel class of Wasserstein distances on manifolds and graphs. These distances are Hilbert embeddable, allowing us to reduce the distribution collection comparison problem to a more familiar mean testing problem in a Hilbert space. We provide two testing procedures one based on resampling and another on combining p-values from coordinate-wise tests. Our experiments in various synthetic and real data settings show that the resulting tests are powerful and the p-values are well-calibrated.

Scaling laws have shaped recent advances in machine learning by enabling predictable scaling of model performance based on model size, computation, and data volume. Concurrently, the rise in computational cost for AI has motivated model compression techniques, notably quantization and sparsification, which have emerged to mitigate the steep computational demands associated with large-scale training and inference. This paper investigates the interplay between scaling laws and compression formats, exploring whether a unified scaling framework can accurately predict model performance when training occurs over various compressed representations, such as sparse, scalar-quantized, sparse-quantized or even vector-quantized formats. Our key contributions include validating a general scaling law formulation and showing that it is applicable both individually but also composably across compression types. Based on this, our main finding is demonstrating both theoretically and empirically that there exists a simple "capacity" metric -- based on the representation's ability to fit random Gaussian data -- which can robustly predict parameter efficiency across multiple compressed representations. On the practical side, we extend our formulation to directly compare the accuracy potential of different compressed formats, and to derive better algorithms for training over sparse-quantized formats.

In deep metric learning, the Triplet Loss has emerged as a popular method to learn many computer vision and natural language processing tasks such as facial recognition, object detection, and visual-semantic embeddings. One issue that plagues the Triplet Loss is network collapse, an undesirable phenomenon where the network projects the embeddings of all data onto a single point. Researchers predominately solve this problem by using triplet mining strategies. While hard negative mining is the most effective of these strategies, existing formulations lack strong theoretical justification for their empirical success. In this paper, we utilize the mathematical theory of isometric approximation to show an equivalence between the Triplet Loss sampled by hard negative mining and an optimization problem that minimizes a Hausdorff-like distance between the neural network and its ideal counterpart function. This provides the theoretical justifications for hard negative mining's empirical efficacy. In addition, our novel application of the isometric approximation theorem provides the groundwork for future forms of hard negative mining that avoid network collapse. Our theory can also be extended to analyze other Euclidean space-based metric learning methods like Ladder Loss or Contrastive Learning.

We investigate the sets of joint probability distributions that maximize the average multi-information over a collection of margins. These functionals serve as proxies for maximizing the multi-information of a set of variables or the mutual information of two subsets of variables, at a lower computation and estimation complexity. We describe the maximizers and their relations to the maximizers of the multi-information and the mutual information.

In the past couple of years, various approaches to representing and quantifying different types of predictive uncertainty in machine learning, notably in the setting of classification, have been proposed on the basis of second-order probability distributions, i.e., predictions in the form of distributions on probability distributions. A completely conclusive solution has not yet been found, however, as shown by recent criticisms of commonly used uncertainty measures associated with second-order distributions, identifying undesirable theoretical properties of these measures. In light of these criticisms, we propose a set of formal criteria that meaningful uncertainty measures for predictive uncertainty based on second-order distributions should obey. Moreover, we provide a general framework for developing uncertainty measures to account for these criteria, and offer an instantiation based on the Wasserstein distance, for which we prove that all criteria are satisfied.

We adapt previous research on category theory and topological unsupervised learning to develop a functorial perspective on manifold learning, also known as nonlinear dimensionality reduction. We first characterize manifold learning algorithms as functors that map pseudometric spaces to optimization objectives and that factor through hierarchical clustering functors. We then use this characterization to prove refinement bounds on manifold learning loss functions and construct a hierarchy of manifold learning algorithms based on their equivariants. We express several popular manifold learning algorithms as functors at different levels of this hierarchy, including Metric Multidimensional Scaling, IsoMap, and UMAP. Next, we use interleaving distance to study the stability of a broad class of manifold learning algorithms. We present bounds on how closely the embeddings these algorithms produce from noisy data approximate the embeddings they would learn from noiseless data. Finally, we use our framework to derive a set of novel manifold learning algorithms, which we experimentally demonstrate are competitive with the state of the art.

This paper re-examines a continuous optimization framework dubbed NOTEARS for learning Bayesian networks. We first generalize existing algebraic characterizations of acyclicity to a class of matrix polynomials. Next, focusing on a one-parameter-per-edge setting, it is shown that the Karush-Kuhn-Tucker (KKT) optimality conditions for the NOTEARS formulation cannot be satisfied except in a trivial case, which explains a behavior of the associated algorithm. We then derive the KKT conditions for an equivalent reformulation, show that they are indeed necessary, and relate them to explicit constraints that certain edges be absent from the graph. If the score function is convex, these KKT conditions are also sufficient for local minimality despite the non-convexity of the constraint. Informed by the KKT conditions, a local search post-processing algorithm is proposed and shown to substantially and universally improve the structural Hamming distance of all tested algorithms, typically by a factor of 2 or more. Some combinations with local search are both more accurate and more efficient than the original NOTEARS.

In this work, we present a naive initialization scheme for word vectors based on a dense, independent co-occurrence model and provide preliminary results that suggest it is competitive and warrants further investigation. Specifically, we demonstrate through information-theoretic minimum description length (MDL) probing that our model, EigenNoise, can approach the performance of empirically trained GloVe despite the lack of any pre-training data (in the case of EigenNoise). We present these preliminary results with interest to set the stage for further investigations into how this competitive initialization works without pre-training data, as well as to invite the exploration of more intelligent initialization schemes informed by the theory of harmonic linguistic structure. Our application of this theory likewise contributes a novel (and effective) interpretation of recent discoveries which have elucidated the underlying distributional information that linguistic representations capture from data and contrast distributions.

We explore uncertainty quantification in large language models (LLMs), with the goal to identify when uncertainty in responses given a query is large. We simultaneously consider both epistemic and aleatoric uncertainties, where the former comes from the lack of knowledge about the ground truth (such as about facts or the language), and the latter comes from irreducible randomness (such as multiple possible answers). In particular, we derive an information-theoretic metric that allows to reliably detect when only epistemic uncertainty is large, in which case the output of the model is unreliable. This condition can be computed based solely on the output of the model obtained simply by some special iterative prompting based on the previous responses. Such quantification, for instance, allows to detect hallucinations (cases when epistemic uncertainty is high) in both single- and multi-answer responses. This is in contrast to many standard uncertainty quantification strategies (such as thresholding the log-likelihood of a response) where hallucinations in the multi-answer case cannot be detected. We conduct a series of experiments which demonstrate the advantage of our formulation. Further, our investigations shed some light on how the probabilities assigned to a given output by an LLM can be amplified by iterative prompting, which might be of independent interest.

Existing scaling laws for Large Language Models (LLMs), predominantly monotonic power laws, fail to explain emerging non-monotonic phenomena such as catastrophic overtraining and quantization-induced degradation, where performance deteriorates despite increased compute. We propose the Shannon Scaling Law, a unified theoretical framework that models LLM training as information transmission over a noisy channel, grounded in the Shannon-Hartley theorem. By mapping model parameters to channel bandwidth and training tokens to signal power, our formulation explicitly captures the interaction between learning signal and intrinsic noise. This perspective reveals a fundamental Shannon capacity for LLMs: scaling model size or data without preserving a sufficient signal-to-noise ratio (SNR) inevitably amplifies noise, inducing a transition from monotonic improvement to U-shaped performance degradation. We validate our theory through experiments on Pythia and OLMo2 under perturbations, including Gaussian noise, quantization and supervised fine-tuning on math, QA and code tasks. The Shannon Scaling Law consistently outperforms classical scaling laws and recent perturbation-aware laws, achieving strong R^2 scores and accurately capturing loss basins missed by prior approaches. It also extrapolates: fitted on leq6.9B Pythia models with leq180B tokens, it predicts the unseen 12B model up to 307B tokens at pooled R^2{=}0.847, while monotonic baselines collapse.

This paper investigates a novel lossy compression framework operating under logarithmic loss, designed to handle situations where the reconstruction distribution diverges from the source distribution. This framework is especially relevant for applications that require joint compression and retrieval, and in scenarios involving distributional shifts due to processing. We show that the proposed formulation extends the classical minimum entropy coupling framework by integrating a bottleneck, allowing for a controlled degree of stochasticity in the coupling. We explore the decomposition of the Minimum Entropy Coupling with Bottleneck (MEC-B) into two distinct optimization problems: Entropy-Bounded Information Maximization (EBIM) for the encoder, and Minimum Entropy Coupling (MEC) for the decoder. Through extensive analysis, we provide a greedy algorithm for EBIM with guaranteed performance, and characterize the optimal solution near functional mappings, yielding significant theoretical insights into the structural complexity of this problem. Furthermore, we illustrate the practical application of MEC-B through experiments in Markov Coding Games (MCGs) under rate limits. These games simulate a communication scenario within a Markov Decision Process, where an agent must transmit a compressed message from a sender to a receiver through its actions. Our experiments highlight the trade-offs between MDP rewards and receiver accuracy across various compression rates, showcasing the efficacy of our method compared to conventional compression baseline.

Shadow tomography for quantum states provides a sample efficient approach for predicting the properties of quantum systems when the properties are restricted to expectation values of 2-outcome POVMs. However, these shadow tomography procedures yield poor bounds if there are more than 2 outcomes per measurement. In this paper, we consider a general problem of learning properties from unknown quantum states: given an unknown d-dimensional quantum state rho and M unknown quantum measurements M_1,...,M_M with Kgeq 2 outcomes, estimating the probability distribution for applying M_i on rho to within total variation distance epsilon. Compared to the special case when K=2, we need to learn unknown distributions instead of values. We develop an online shadow tomography procedure that solves this problem with high success probability requiring O(Klog^2Mlog d/epsilon^4) copies of rho. We further prove an information-theoretic lower bound that at least Omega(min{d^2,K+log M}/epsilon^2) copies of rho are required to solve this problem with high success probability. Our shadow tomography procedure requires sample complexity with only logarithmic dependence on M and d and is sample-optimal for the dependence on K.

We introduce a new approach to nonlinear sufficient dimension reduction in cases where both the predictor and the response are distributional data, modeled as members of a metric space. Our key step is to build universal kernels (cc-universal) on the metric spaces, which results in reproducing kernel Hilbert spaces for the predictor and response that are rich enough to characterize the conditional independence that determines sufficient dimension reduction. For univariate distributions, we construct the universal kernel using the Wasserstein distance, while for multivariate distributions, we resort to the sliced Wasserstein distance. The sliced Wasserstein distance ensures that the metric space possesses similar topological properties to the Wasserstein space while also offering significant computation benefits. Numerical results based on synthetic data show that our method outperforms possible competing methods. The method is also applied to several data sets, including fertility and mortality data and Calgary temperature data.

The Koopman operator provides a powerful framework for modeling dynamical systems and has attracted growing interest from the machine learning community. However, its infinite-dimensional nature makes identifying suitable finite-dimensional subspaces challenging, especially for deep architectures. We argue that these difficulties come from suboptimal representation learning, where latent variables fail to balance expressivity and simplicity. This tension is closely related to the information bottleneck (IB) dilemma: constructing compressed representations that are both compact and predictive. Rethinking Koopman learning through this lens, we demonstrate that latent mutual information promotes simplicity, yet an overemphasis on simplicity may cause latent space to collapse onto a few dominant modes. In contrast, expressiveness is sustained by the von Neumann entropy, which prevents such collapse and encourages mode diversity. This insight leads us to propose an information-theoretic Lagrangian formulation that explicitly balances this tradeoff. Furthermore, we propose a new algorithm based on the Lagrangian formulation that encourages both simplicity and expressiveness, leading to a stable and interpretable Koopman representation. Beyond quantitative evaluations, we further visualize the learned manifolds under our representations, observing empirical results consistent with our theoretical predictions. Finally, we validate our approach across a diverse range of dynamical systems, demonstrating improved performance over existing Koopman learning methods. The implementation is publicly available at https://github.com/Wenxuan52/InformationKoopman.

A critical barrier to learning an accurate decision rule for outlier detection is the scarcity of outlier data. As such, practitioners often turn to the use of similar but imperfect outlier data from which they might transfer information to the target outlier detection task. Despite the recent empirical success of transfer learning approaches in outlier detection, a fundamental understanding of when and how knowledge can be transferred from a source to a target outlier detection task remains elusive. In this work, we adopt the traditional framework of Neyman-Pearson classification -- which formalizes supervised outlier detection -- with the added assumption that one has access to some related but imperfect outlier data. Our main results are as follows: We first determine the information-theoretic limits of the problem under a measure of discrepancy that extends some existing notions from traditional balanced classification; interestingly, unlike in balanced classification, seemingly very dissimilar sources can provide much information about a target, thus resulting in fast transfer. We then show that, in principle, these information-theoretic limits are achievable by adaptive procedures, i.e., procedures with no a priori information on the discrepancy between source and target outlier distributions.

Searching for approximate nearest neighbors (ANN) in the high-dimensional Euclidean space is a pivotal problem. Recently, with the help of fast SIMD-based implementations, Product Quantization (PQ) and its variants can often efficiently and accurately estimate the distances between the vectors and have achieved great success in the in-memory ANN search. Despite their empirical success, we note that these methods do not have a theoretical error bound and are observed to fail disastrously on some real-world datasets. Motivated by this, we propose a new randomized quantization method named RaBitQ, which quantizes D-dimensional vectors into D-bit strings. RaBitQ guarantees a sharp theoretical error bound and provides good empirical accuracy at the same time. In addition, we introduce efficient implementations of RaBitQ, supporting to estimate the distances with bitwise operations or SIMD-based operations. Extensive experiments on real-world datasets confirm that (1) our method outperforms PQ and its variants in terms of accuracy-efficiency trade-off by a clear margin and (2) its empirical performance is well-aligned with our theoretical analysis.

We introduce a principled way of computing the Wasserstein distance between two distributions in a federated manner. Namely, we show how to estimate the Wasserstein distance between two samples stored and kept on different devices/clients whilst a central entity/server orchestrates the computations (again, without having access to the samples). To achieve this feat, we take advantage of the geometric properties of the Wasserstein distance -- in particular, the triangle inequality -- and that of the associated {\em geodesics}: our algorithm, FedWad (for Federated Wasserstein Distance), iteratively approximates the Wasserstein distance by manipulating and exchanging distributions from the space of geodesics in lieu of the input samples. In addition to establishing the convergence properties of FedWad, we provide empirical results on federated coresets and federate optimal transport dataset distance, that we respectively exploit for building a novel federated model and for boosting performance of popular federated learning algorithms.

The Information Bottleneck (IB) principle has emerged as a promising approach for enhancing the generalization, robustness, and interpretability of deep neural networks, demonstrating efficacy across image segmentation, document clustering, and semantic communication. Among IB implementations, the IB Lagrangian method, employing Lagrangian multipliers, is widely adopted. While numerous methods for the optimizations of IB Lagrangian based on variational bounds and neural estimators are feasible, their performance is highly dependent on the quality of their design, which is inherently prone to errors. To address this limitation, we introduce Structured IB, a framework for investigating potential structured features. By incorporating auxiliary encoders to extract missing informative features, we generate more informative representations. Our experiments demonstrate superior prediction accuracy and task-relevant information preservation compared to the original IB Lagrangian method, even with reduced network size.

The Information Bottleneck (IB) method frequently suffers from unstable optimization, characterized by abrupt representation shifts near critical points of the IB trade-off parameter, beta. In this paper, I introduce a novel approach to achieve stable and convex IB optimization through symbolic continuation and entropy-regularized trajectories. I analytically prove convexity and uniqueness of the IB solution path when an entropy regularization term is included, and demonstrate how this stabilizes representation learning across a wide range of eta values. Additionally, I provide extensive sensitivity analyses around critical points (beta) with statistically robust uncertainty quantification (95% confidence intervals). The open-source implementation, experimental results, and reproducibility framework included in this work offer a clear path for practical deployment and future extension of my proposed method.

For a language model (LM) to faithfully model human language, it must compress vast, potentially infinite information into relatively few dimensions. We propose analyzing compression in (pre-trained) LMs from two points of view: geometric and information-theoretic. We demonstrate that the two views are highly correlated, such that the intrinsic geometric dimension of linguistic data predicts their coding length under the LM. We then show that, in turn, high compression of a linguistic dataset predicts rapid adaptation to that dataset, confirming that being able to compress linguistic information is an important part of successful LM performance. As a practical byproduct of our analysis, we evaluate a battery of intrinsic dimension estimators for the first time on linguistic data, showing that only some encapsulate the relationship between information-theoretic compression, geometric compression, and ease-of-adaptation.

Cross-modal metric learning is a prominent research topic that bridges the semantic heterogeneity between vision and language. Existing methods frequently utilize simple cosine or complex distance metrics to transform the pairwise features into a similarity score, which suffers from an inadequate or inefficient capability for distance measurements. Consequently, we propose a Generalized Structural Sparse Function to dynamically capture thorough and powerful relationships across modalities for pair-wise similarity learning while remaining concise but efficient. Specifically, the distance metric delicately encapsulates two formats of diagonal and block-diagonal terms, automatically distinguishing and highlighting the cross-channel relevancy and dependency inside a structured and organized topology. Hence, it thereby empowers itself to adapt to the optimal matching patterns between the paired features and reaches a sweet spot between model complexity and capability. Extensive experiments on cross-modal and two extra uni-modal retrieval tasks (image-text retrieval, person re-identification, fine-grained image retrieval) have validated its superiority and flexibility over various popular retrieval frameworks. More importantly, we further discover that it can be seamlessly incorporated into multiple application scenarios, and demonstrates promising prospects from Attention Mechanism to Knowledge Distillation in a plug-and-play manner. Our code is publicly available at: https://github.com/Paranioar/GSSF.

Transfer entropy (TE) is an information theoretic measure that reveals the directional flow of information between processes, providing valuable insights for a wide range of real-world applications. This work proposes Transfer Entropy Estimation via Transformers (TREET), a novel attention-based approach for estimating TE for stationary processes. The proposed approach employs Donsker-Varadhan representation to TE and leverages the attention mechanism for the task of neural estimation. We propose a detailed theoretical and empirical study of the TREET, comparing it to existing methods on a dedicated estimation benchmark. To increase its applicability, we design an estimated TE optimization scheme that is motivated by the functional representation lemma, and use it to estimate the capacity of communication channels with memory, which is a canonical optimization problem in information theory. We further demonstrate how an optimized TREET can be used to estimate underlying densities, providing experimental results. Finally, we apply TREET to feature analysis of patients with Apnea, demonstrating its applicability to real-world physiological data. Our work, applied with state-of-the-art deep learning methods, opens a new door for communication problems which are yet to be solved.

Reliable estimation of predictive uncertainty is crucial for machine learning applications, particularly in high-stakes scenarios where hedging against risks is essential. Despite its significance, there is no universal agreement on how to best quantify predictive uncertainty. In this work, we revisit core concepts to propose a framework for information-theoretic measures of predictive uncertainty. Our proposed framework categorizes predictive uncertainty measures according to two factors: (I) The predicting model (II) The approximation of the true predictive distribution. Examining all possible combinations of these two factors, we derive a set of predictive uncertainty measures that includes both known and newly introduced ones. We extensively evaluate these measures across a broad set of tasks, identifying conditions under which certain measures excel. Our findings show the importance of aligning the choice of uncertainty measure with the predicting model on in-distribution (ID) data, the limitations of epistemic uncertainty measures for out-of-distribution (OOD) data, and that the disentanglement between measures varies substantially between ID and OOD data. Together, these insights provide a more comprehensive understanding of predictive uncertainty measures, revealing their implicit assumptions and relationships.

An appropriate distance metric is crucial for categorical data clustering, as the distance between categorical data cannot be directly calculated. However, the distances between attribute values usually vary in different clusters induced by their different distributions, which has not been taken into account, thus leading to unreasonable distance measurement. Therefore, we propose a cluster-customized distance metric for categorical data clustering, which can competitively update distances based on different distributions of attributes in each cluster. In addition, we extend the proposed distance metric to the mixed data that contains both numerical and categorical attributes. Experiments demonstrate the efficacy of the proposed method, i.e., achieving an average ranking of around first in fourteen datasets. The source code is available at https://anonymous.4open.science/r/CADM-47D8

Persistent memory is a central capability for AI agents, yet the mathematical foundations of memory retrieval, lifecycle management, and consistency remain unexplored. Current systems employ cosine similarity for retrieval, heuristic decay for salience, and provide no formal contradiction detection. We establish information-geometric foundations through three contributions. First, a retrieval metric derived from the Fisher information structure of diagonal Gaussian families, satisfying Riemannian metric axioms, invariant under sufficient statistics, and computable in O(d) time. Second, memory lifecycle formulated as Riemannian Langevin dynamics with proven existence and uniqueness of the stationary distribution via the Fokker-Planck equation, replacing hand-tuned decay with principled convergence guarantees. Third, a cellular sheaf model where non-trivial first cohomology classes correspond precisely to irreconcilable contradictions across memory contexts. On the LoCoMo benchmark, the mathematical layers yield +12.7 percentage points over engineering baselines across six conversations, reaching +19.9 pp on the most challenging dialogues. A four-channel retrieval architecture achieves 75% accuracy without cloud dependency. Cloud-augmented results reach 87.7%. A zero-LLM configuration satisfies EU AI Act data sovereignty requirements by architectural design. To our knowledge, this is the first work establishing information-geometric, sheaf-theoretic, and stochastic-dynamical foundations for AI agent memory systems.

The shadow of an abstract simplicial complex K with vertices in R^N is a subset of R^N defined as the union of the convex hulls of simplices of K. The Vietoris--Rips complex of a metric space (S,d) at scale β is an abstract simplicial complex whose each k-simplex corresponds to (k+1) points of S within diameter β. In case Ssubsetmathbb R^2 and d(a,b)=|a-b| the standard Euclidean metric, the natural shadow projection of the Vietoris--Rips complex is already proved by Chambers et al. to induce isomorphisms on π_0 and π_1. We extend the result beyond the standard Euclidean distance on Ssubsetmathbb R^N to a family of path-based metrics, d^varepsilon_{S}. From the pairwise Euclidean distances of points in S, we introduce a family (parametrized by varepsilon) of path-based Vietoris--Rips complexes R^varepsilon_β(S) for a scale β>0. If SsubsetR^2 is Hausdorff-close to a planar Euclidean graph G, we provide quantitative bounds on scales β,varepsilon for the shadow projection map of the Vietoris--Rips complex of (S,d^varepsilon_S) at scale β to induce π_1-isomorphism. This paper first studies the homotopy-type recovery of Gsubsetmathbb R^N using the abstract Vietoris--Rips complex of a Hausdorff-close sample S under the d^varepsilon_S metric. Then, our result on the π_1-isomorphism induced by the shadow projection lends itself to providing also a geometrically close embedding for the reconstruction. Based on the length of the shortest loop and large-scale distortion of the embedding of G, we quantify the choice of a suitable sample density varepsilon and a scale β at which the shadow of R^varepsilon_β(S) is homotopy-equivalent and Hausdorff-close to G.

Likelihood-free inference methods typically make use of a distance between simulated and real data. A common example is the maximum mean discrepancy (MMD), which has previously been used for approximate Bayesian computation, minimum distance estimation, generalised Bayesian inference, and within the nonparametric learning framework. The MMD is commonly estimated at a root-m rate, where m is the number of simulated samples. This can lead to significant computational challenges since a large m is required to obtain an accurate estimate, which is crucial for parameter estimation. In this paper, we propose a novel estimator for the MMD with significantly improved sample complexity. The estimator is particularly well suited for computationally expensive smooth simulators with low- to mid-dimensional inputs. This claim is supported through both theoretical results and an extensive simulation study on benchmark simulators.

Efficient k-nearest neighbor search is a fundamental task, foundational for many problems in NLP. When the similarity is measured by dot-product between dual-encoder vectors or ell_2-distance, there already exist many scalable and efficient search methods. But not so when similarity is measured by more accurate and expensive black-box neural similarity models, such as cross-encoders, which jointly encode the query and candidate neighbor. The cross-encoders' high computational cost typically limits their use to reranking candidates retrieved by a cheaper model, such as dual encoder or TF-IDF. However, the accuracy of such a two-stage approach is upper-bounded by the recall of the initial candidate set, and potentially requires additional training to align the auxiliary retrieval model with the cross-encoder model. In this paper, we present an approach that avoids the use of a dual-encoder for retrieval, relying solely on the cross-encoder. Retrieval is made efficient with CUR decomposition, a matrix decomposition approach that approximates all pairwise cross-encoder distances from a small subset of rows and columns of the distance matrix. Indexing items using our approach is computationally cheaper than training an auxiliary dual-encoder model through distillation. Empirically, for k > 10, our approach provides test-time recall-vs-computational cost trade-offs superior to the current widely-used methods that re-rank items retrieved using a dual-encoder or TF-IDF.

Large language models (LLMs) have demonstrated remarkable capabilities in numerous real-world applications. While the vast majority of research conducted from an experimental perspective is progressing rapidly, it demands substantial computational power, data, and other resources. Therefore, how to open the black-box of LLMs from a theoretical standpoint has become a critical challenge. This paper takes the theory of rate-distortion function, directed information, and Granger causality as its starting point to investigate the information-theoretic principles behind LLMs, leading to the development of semantic information theory for LLMs, where the fundamental unit is token, rather than bits that lacks any semantic meaning. By defining the probabilistic model of LLMs, we discuss structure-agnostic information-theoretic measures, such as the directed rate-distortion function in pre-training, the directed rate-reward function in post-training, and the semantic information flow in inference phase. This paper also delves deeply into the theory of token-level semantic embedding and the information-theoretically optimal vectorization method. Thereafter, we propose a general definition of autoregression LLM, where the Transformer architecture and its performance such as ELBO, generalization error bound, memory capacity, and semantic information measures can be derived theoretically. Other architectures, such as Mamba/Mamba2 and LLaDA, are also discussed in our framework. Consequently, this paper provides a theoretical framework for understanding LLMs from the perspective of semantic information theory, which also offers the necessary theoretical tools for further in-depth research.

Existing theoretical studies on offline reinforcement learning (RL) mostly consider a dataset sampled directly from the target task. In practice, however, data often come from several heterogeneous but related sources. Motivated by this gap, this work aims at rigorously understanding offline RL with multiple datasets that are collected from randomly perturbed versions of the target task instead of from itself. An information-theoretic lower bound is derived, which reveals a necessary requirement on the number of involved sources in addition to that on the number of data samples. Then, a novel HetPEVI algorithm is proposed, which simultaneously considers the sample uncertainties from a finite number of data samples per data source and the source uncertainties due to a finite number of available data sources. Theoretical analyses demonstrate that HetPEVI can solve the target task as long as the data sources collectively provide a good data coverage. Moreover, HetPEVI is demonstrated to be optimal up to a polynomial factor of the horizon length. Finally, the study is extended to offline Markov games and offline robust RL, which demonstrates the generality of the proposed designs and theoretical analyses.

Agentic reasoning enables large reasoning models (LRMs) to dynamically acquire external knowledge, but yet optimizing the retrieval process remains challenging due to the lack of dense, principled reward signals. In this paper, we introduce InfoReasoner, a unified framework that incentivizes effective information seeking via a synthetic semantic information gain reward. Theoretically, we redefine information gain as uncertainty reduction over the model's belief states, establishing guarantees, including non-negativity, telescoping additivity, and channel monotonicity. Practically, to enable scalable optimization without manual retrieval annotations, we propose an output-aware intrinsic estimator that computes information gain directly from the model's output distributions using semantic clustering via bidirectional textual entailment. This intrinsic reward guides the policy to maximize epistemic progress, enabling efficient training via Group Relative Policy Optimxization (GRPO). Experiments across seven question-answering benchmarks demonstrate that InfoReasoner consistently outperforms strong retrieval-augmented baselines, achieving up to 5.4% average accuracy improvement. Our work provides a theoretically grounded and scalable path toward agentic reasoning with retrieval.

Traditionally, data selection has been studied in settings where all samples from prospective sources are fully revealed to a machine learning developer. However, in practical data exchange scenarios, data providers often reveal only a limited subset of samples before an acquisition decision is made. Recently, there have been efforts to fit scaling laws that predict model performance at any size and data source composition using the limited available samples. However, these scaling functions are black-box, computationally expensive to fit, highly susceptible to overfitting, or/and difficult to optimize for data selection. This paper proposes a framework called <projektor>, which predicts model performance and supports data selection decisions based on partial samples of prospective data sources. Our approach distinguishes itself from existing work by introducing a novel *two-stage* performance inference process. In the first stage, we leverage the Optimal Transport distance to predict the model's performance for any data mixture ratio within the range of disclosed data sizes. In the second stage, we extrapolate the performance to larger undisclosed data sizes based on a novel parameter-free mapping technique inspired by neural scaling laws. We further derive an efficient gradient-based method to select data sources based on the projected model performance. Evaluation over a diverse range of applications demonstrates that <projektor> significantly improves existing performance scaling approaches in terms of both the accuracy of performance inference and the computation costs associated with constructing the performance predictor. Also, <projektor> outperforms by a wide margin in data selection effectiveness compared to a range of other off-the-shelf solutions.

Distance correlation is a novel class of multivariate dependence measure, taking positive values between 0 and 1, and applicable to random vectors of arbitrary dimensions, not necessarily equal. It offers several advantages over the well-known Pearson correlation coefficient, the most important is that distance correlation equals zero if and only if the random vectors are independent. There are two different estimators of the distance correlation available in the literature. The first one, proposed by Székely et al. (2007), is based on an asymptotically unbiased estimator of the distance covariance which turns out to be a V-statistic. The second one builds on an unbiased estimator of the distance covariance proposed in Székely et al. (2014), proved to be an U-statistic by Székely and Huo (2016). This study evaluates their efficiency (mean squared error) and compares computational times for both methods under different dependence structures. Under conditions of independence or near-independence, the V-estimates are biased, while the U-estimator frequently cannot be computed due to negative values. To address this challenge, a convex linear combination of the former estimators is proposed and studied, yielding good results regardless of the level of dependence.

Message passing neural networks (MPNNs) have emerged as go-to models for learning on graph-structured data in the past decade. Despite their effectiveness, most of such models still incur severe issues such as over-smoothing and -correlation, due to their underlying objective of minimizing the Dirichlet energy and the derived neighborhood aggregation operations. In this paper, we propose the DDSM, a new MPNN model built on an optimization framework that includes the stress majorization and orthogonal regularization for overcoming the above issues. Further, we introduce the diffusion distances for nodes into the framework to guide the new message passing operations and develop efficient algorithms for distance approximations, both backed by rigorous theoretical analyses. Our comprehensive experiments showcase that DDSM consistently and considerably outperforms 15 strong baselines on both homophilic and heterophilic graphs.

Hallucination in large language models (LLMs) can be detected by assessing the uncertainty of model outputs, typically measured using entropy. Semantic entropy (SE) enhances traditional entropy estimation by quantifying uncertainty at the semantic cluster level. However, as modern LLMs generate longer one-sentence responses, SE becomes less effective because it overlooks two crucial factors: intra-cluster similarity (the spread within a cluster) and inter-cluster similarity (the distance between clusters). To address these limitations, we propose a simple black-box uncertainty quantification method inspired by nearest neighbor estimates of entropy. Our approach can also be easily extended to white-box settings by incorporating token probabilities. Additionally, we provide theoretical results showing that our method generalizes semantic entropy. Extensive empirical results demonstrate its effectiveness compared to semantic entropy across two recent LLMs (Phi3 and Llama3) and three common text generation tasks: question answering, text summarization, and machine translation. Our code is available at https://github.com/BigML-CS-UCLA/SNNE.

Variational approaches based on neural networks are showing promise for estimating mutual information (MI) between high dimensional variables. However, they can be difficult to use in practice due to poorly understood bias/variance tradeoffs. We theoretically show that, under some conditions, estimators such as MINE exhibit variance that could grow exponentially with the true amount of underlying MI. We also empirically demonstrate that existing estimators fail to satisfy basic self-consistency properties of MI, such as data processing and additivity under independence. Based on a unified perspective of variational approaches, we develop a new estimator that focuses on variance reduction. Empirical results on standard benchmark tasks demonstrate that our proposed estimator exhibits improved bias-variance trade-offs on standard benchmark tasks.

To compare autoregressive language models at scale, we propose using log-likelihood vectors computed on a predefined text set as model features. This approach has a solid theoretical basis: when treated as model coordinates, their squared Euclidean distance approximates the Kullback-Leibler divergence of text-generation probabilities. Our method is highly scalable, with computational cost growing linearly in both the number of models and text samples, and is easy to implement as the required features are derived from cross-entropy loss. Applying this method to over 1,000 language models, we constructed a "model map," providing a new perspective on large-scale model analysis.

The optimal transport problem for measures supported on non-Euclidean spaces has recently gained ample interest in diverse applications involving representation learning. In this paper, we focus on circular probability measures, i.e., probability measures supported on the unit circle, and introduce a new computationally efficient metric for these measures, denoted as Linear Circular Optimal Transport (LCOT). The proposed metric comes with an explicit linear embedding that allows one to apply Machine Learning (ML) algorithms to the embedded measures and seamlessly modify the underlying metric for the ML algorithm to LCOT. We show that the proposed metric is rooted in the Circular Optimal Transport (COT) and can be considered the linearization of the COT metric with respect to a fixed reference measure. We provide a theoretical analysis of the proposed metric and derive the computational complexities for pairwise comparison of circular probability measures. Lastly, through a set of numerical experiments, we demonstrate the benefits of LCOT in learning representations of circular measures.

When dealing with electro or magnetoencephalography records, many supervised prediction tasks are solved by working with covariance matrices to summarize the signals. Learning with these matrices requires using Riemanian geometry to account for their structure. In this paper, we propose a new method to deal with distributions of covariance matrices and demonstrate its computational efficiency on M/EEG multivariate time series. More specifically, we define a Sliced-Wasserstein distance between measures of symmetric positive definite matrices that comes with strong theoretical guarantees. Then, we take advantage of its properties and kernel methods to apply this distance to brain-age prediction from MEG data and compare it to state-of-the-art algorithms based on Riemannian geometry. Finally, we show that it is an efficient surrogate to the Wasserstein distance in domain adaptation for Brain Computer Interface applications.

We study the classic Text-to-Pattern Hamming Distances problem: given a pattern P of length m and a text T of length n, both over a polynomial-size alphabet, compute the Hamming distance between P and T[i, ., . , i+m-1] for every shift i, under the standard Word-RAM model with Theta(log n)-bit words. - We provide an O(nm) time Las Vegas randomized algorithm for this problem, beating the decades-old O(n m log m) running time [Abrahamson, SICOMP 1987]. We also obtain a deterministic algorithm, with a slightly higher O(nm(log mloglog m)^{1/4}) running time. Our randomized algorithm extends to the k-bounded setting, with running time Obig(n+nk{m}big), removing all the extra logarithmic factors from earlier algorithms [Gawrychowski and Uzna\'{n}ski, ICALP 2018; Chan, Golan, Kociumaka, Kopelowitz and Porat, STOC 2020]. - For the (1+epsilon)-approximate version of Text-to-Pattern Hamming Distances, we give an O(epsilon^{-0.93}n) time Monte Carlo randomized algorithm, beating the previous O(epsilon^{-1}n) running time [Kopelowitz and Porat, FOCS 2015; Kopelowitz and Porat, SOSA 2018]. Our approximation algorithm exploits a connection with 3SUM, and uses a combination of Fredman's trick, equality matrix product, and random sampling; in particular, we obtain new results on approximate counting versions of 3SUM and Exact Triangle, which may be of independent interest. Our exact algorithms use a novel combination of hashing, bit-packed FFT, and recursion; in particular, we obtain a faster algorithm for computing the sumset of two integer sets, in the regime when the universe size is close to quadratic in the number of elements. We also prove a fine-grained equivalence between the exact Text-to-Pattern Hamming Distances problem and a range-restricted, counting version of 3SUM.

Precise environmental perception is critical for the reliability of autonomous driving systems. While collaborative perception mitigates the limitations of single-agent perception through information sharing, it encounters a fundamental communication-performance trade-off. Existing communication-efficient approaches typically assume MB-level data transmission per collaboration, which may fail due to practical network constraints. To address these issues, we propose InfoCom, an information-aware framework establishing the pioneering theoretical foundation for communication-efficient collaborative perception via extended Information Bottleneck principles. Departing from mainstream feature manipulation, InfoCom introduces a novel information purification paradigm that theoretically optimizes the extraction of minimal sufficient task-critical information under Information Bottleneck constraints. Its core innovations include: i) An Information-Aware Encoding condensing features into minimal messages while preserving perception-relevant information; ii) A Sparse Mask Generation identifying spatial cues with negligible communication cost; and iii) A Multi-Scale Decoding that progressively recovers perceptual information through mask-guided mechanisms rather than simple feature reconstruction. Comprehensive experiments across multiple datasets demonstrate that InfoCom achieves near-lossless perception while reducing communication overhead from megabyte to kilobyte-scale, representing 440-fold and 90-fold reductions per agent compared to Where2comm and ERMVP, respectively.

In order to develop machine learning and deep learning models that take into account the guidelines and principles of trustworthy AI, a novel information theoretic trustworthy AI framework is introduced. A unified approach to "privacy-preserving interpretable and transferable learning" is considered for studying and optimizing the tradeoffs between privacy, interpretability, and transferability aspects. A variational membership-mapping Bayesian model is used for the analytical approximations of the defined information theoretic measures for privacy-leakage, interpretability, and transferability. The approach consists of approximating the information theoretic measures via maximizing a lower-bound using variational optimization. The study presents a unified information theoretic approach to study different aspects of trustworthy AI in a rigorous analytical manner. The approach is demonstrated through numerous experiments on benchmark datasets and a real-world biomedical application concerned with the detection of mental stress on individuals using heart rate variability analysis.

Recently, the study of linear misspecified bandits has generated intriguing implications of the hardness of learning in bandits and reinforcement learning (RL). In particular, Du et al. (2020) show that even if a learner is given linear features in R^d that approximate the rewards in a bandit or RL with a uniform error of varepsilon, searching for an O(varepsilon)-optimal action requires pulling at least Omega(exp(d)) queries. Furthermore, Lattimore et al. (2020) show that a degraded O(varepsilond)-optimal solution can be learned within poly(d/varepsilon) queries. Yet it is unknown whether a structural assumption on the ground-truth parameter, such as sparsity, could break the varepsilond barrier. In this paper, we address this question by showing that algorithms can obtain O(varepsilon)-optimal actions by querying O(varepsilon^{-s}d^s) actions, where s is the sparsity parameter, removing the exp(d)-dependence. We then establish information-theoretical lower bounds, i.e., Omega(exp(s)), to show that our upper bound on sample complexity is nearly tight if one demands an error O(s^{delta}varepsilon) for 0<delta<1. For deltageq 1, we further show that poly(s/varepsilon) queries are possible when the linear features are "good" and even in general settings. These results provide a nearly complete picture of how sparsity can help in misspecified bandit learning and provide a deeper understanding of when linear features are "useful" for bandit and reinforcement learning with misspecification.

Recent studies show that paddings in convolutional neural networks encode absolute position information which can negatively affect the model performance for certain tasks. However, existing metrics for quantifying the strength of positional information remain unreliable and frequently lead to erroneous results. To address this issue, we propose novel metrics for measuring (and visualizing) the encoded positional information. We formally define the encoded information as PPP (Position-information Pattern from Padding) and conduct a series of experiments to study its properties as well as its formation. The proposed metrics measure the presence of positional information more reliably than the existing metrics based on PosENet and a test in F-Conv. We also demonstrate that for any extant (and proposed) padding schemes, PPP is primarily a learning artifact and is less dependent on the characteristics of the underlying padding schemes.

We extend PAC-Bayesian theory to generative models and develop generalization bounds for models based on the Wasserstein distance and the total variation distance. Our first result on the Wasserstein distance assumes the instance space is bounded, while our second result takes advantage of dimensionality reduction. Our results naturally apply to Wasserstein GANs and Energy-Based GANs, and our bounds provide new training objectives for these two. Although our work is mainly theoretical, we perform numerical experiments showing non-vacuous generalization bounds for Wasserstein GANs on synthetic datasets.

In this paper, we present a new technique to obtain upper bounds on undirected unicast network information capacity. Using this technique, we characterize an upper bound, called partition bound, on the symmetric rate of information flow in undirected unicast networks and give an algorithm to compute it. Two classes of networks are presented for which the bound is tight and the capacity is achievable by routing thus confirming the undirected unicast conjecture for these classes of networks. We also show that the bound can be loose in general and present an approach to tighten it.

A significant use case of instruction-finetuned Large Language Models (LLMs) is to solve question-answering tasks interactively. In this setting, an LLM agent is tasked with making a prediction by sequentially querying relevant information from the user, as opposed to a single-turn conversation. This paper explores sequential querying strategies that aim to minimize the expected number of queries. One such strategy is Information Pursuit (IP), a greedy algorithm that at each iteration selects the query that maximizes information gain or equivalently minimizes uncertainty. However, obtaining accurate estimates of mutual information or conditional entropy for LLMs is very difficult in practice due to over- or under-confident LLM probabilities, which leads to suboptimal query selection and predictive performance. To better estimate the uncertainty at each iteration, we propose Conformal Information Pursuit (C-IP), an alternative approach to sequential information gain based on conformal prediction sets. More specifically, C-IP leverages a relationship between prediction sets and conditional entropy at each iteration to estimate uncertainty based on the average size of conformal prediction sets. In contrast to conditional entropy, we find that conformal prediction sets are a distribution-free and robust method of measuring uncertainty. Experiments with 20 Questions show that C-IP obtains better predictive performance and shorter query-answer chains compared to previous approaches to IP and uncertainty-based chain-of-thought methods. Furthermore, extending to an interactive medical setting between a doctor and a patient on the MediQ dataset, C-IP achieves competitive performance with direct single-turn prediction while offering greater interpretability.

Since the introduction of deep learning, a wide scope of representation properties, such as decorrelation, whitening, disentanglement, rank, isotropy, and mutual information, have been studied to improve the quality of representation. However, manipulating such properties can be challenging in terms of implementational effectiveness and general applicability. To address these limitations, we propose to regularize von Neumann entropy~(VNE) of representation. First, we demonstrate that the mathematical formulation of VNE is superior in effectively manipulating the eigenvalues of the representation autocorrelation matrix. Then, we demonstrate that it is widely applicable in improving state-of-the-art algorithms or popular benchmark algorithms by investigating domain-generalization, meta-learning, self-supervised learning, and generative models. In addition, we formally establish theoretical connections with rank, disentanglement, and isotropy of representation. Finally, we provide discussions on the dimension control of VNE and the relationship with Shannon entropy. Code is available at: https://github.com/jaeill/CVPR23-VNE.

We establish a new theoretical framework for learning under multi-class, instance-dependent label noise. This framework casts learning with label noise as a form of domain adaptation, in particular, domain adaptation under posterior drift. We introduce the concept of relative signal strength (RSS), a pointwise measure that quantifies the transferability from noisy to clean posterior. Using RSS, we establish nearly matching upper and lower bounds on the excess risk. Our theoretical findings support the simple Noise Ignorant Empirical Risk Minimization (NI-ERM) principle, which minimizes empirical risk while ignoring label noise. Finally, we translate this theoretical insight into practice: by using NI-ERM to fit a linear classifier on top of a self-supervised feature extractor, we achieve state-of-the-art performance on the CIFAR-N data challenge.

The decentralized and privacy-preserving nature of federated learning (FL) makes it vulnerable to backdoor attacks aiming to manipulate the behavior of the resulting model on specific adversary-chosen inputs. However, most existing defenses based on statistical differences take effect only against specific attacks, especially when the malicious gradients are similar to benign ones or the data are highly non-independent and identically distributed (non-IID). In this paper, we revisit the distance-based defense methods and discover that i) Euclidean distance becomes meaningless in high dimensions and ii) malicious gradients with diverse characteristics cannot be identified by a single metric. To this end, we present a simple yet effective defense strategy with multi-metrics and dynamic weighting to identify backdoors adaptively. Furthermore, our novel defense has no reliance on predefined assumptions over attack settings or data distributions and little impact on benign performance. To evaluate the effectiveness of our approach, we conduct comprehensive experiments on different datasets under various attack settings, where our method achieves the best defensive performance. For instance, we achieve the lowest backdoor accuracy of 3.06% under the difficult Edge-case PGD, showing significant superiority over previous defenses. The results also demonstrate that our method can be well-adapted to a wide range of non-IID degrees without sacrificing the benign performance.

Graph coarsening is a technique for solving large-scale graph problems by working on a smaller version of the original graph, and possibly interpolating the results back to the original graph. It has a long history in scientific computing and has recently gained popularity in machine learning, particularly in methods that preserve the graph spectrum. This work studies graph coarsening from a different perspective, developing a theory for preserving graph distances and proposing a method to achieve this. The geometric approach is useful when working with a collection of graphs, such as in graph classification and regression. In this study, we consider a graph as an element on a metric space equipped with the Gromov--Wasserstein (GW) distance, and bound the difference between the distance of two graphs and their coarsened versions. Minimizing this difference can be done using the popular weighted kernel K-means method, which improves existing spectrum-preserving methods with the proper choice of the kernel. The study includes a set of experiments to support the theory and method, including approximating the GW distance, preserving the graph spectrum, classifying graphs using spectral information, and performing regression using graph convolutional networks. Code is available at https://github.com/ychen-stat-ml/GW-Graph-Coarsening .

Distributed representations of words encode lexical semantic information, but what type of information is encoded and how? Focusing on the skip-gram with negative-sampling method, we found that the squared norm of static word embedding encodes the information gain conveyed by the word; the information gain is defined by the Kullback-Leibler divergence of the co-occurrence distribution of the word to the unigram distribution. Our findings are explained by the theoretical framework of the exponential family of probability distributions and confirmed through precise experiments that remove spurious correlations arising from word frequency. This theory also extends to contextualized word embeddings in language models or any neural networks with the softmax output layer. We also demonstrate that both the KL divergence and the squared norm of embedding provide a useful metric of the informativeness of a word in tasks such as keyword extraction, proper-noun discrimination, and hypernym discrimination.

Finding meaningful representations and distances of hierarchical data is important in many fields. This paper presents a new method for hierarchical data embedding and distance. Our method relies on combining diffusion geometry, a central approach to manifold learning, and hyperbolic geometry. Specifically, using diffusion geometry, we build multi-scale densities on the data, aimed to reveal their hierarchical structure, and then embed them into a product of hyperbolic spaces. We show theoretically that our embedding and distance recover the underlying hierarchical structure. In addition, we demonstrate the efficacy of the proposed method and its advantages compared to existing methods on graph embedding benchmarks and hierarchical datasets.

We study the task of agnostically learning halfspaces under the Gaussian distribution. Specifically, given labeled examples (x,y) from an unknown distribution on R^n times { pm 1}, whose marginal distribution on x is the standard Gaussian and the labels y can be arbitrary, the goal is to output a hypothesis with 0-1 loss OPT+epsilon, where OPT is the 0-1 loss of the best-fitting halfspace. We prove a near-optimal computational hardness result for this task, under the widely believed sub-exponential time hardness of the Learning with Errors (LWE) problem. Prior hardness results are either qualitatively suboptimal or apply to restricted families of algorithms. Our techniques extend to yield near-optimal lower bounds for related problems, including ReLU regression.