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Post-hoc Self-explanation of CNNs

arXiv.org Machine Learning

Although standard Convolutional Neural Networks (CNNs) can be mathematically reinterpreted as Self-Explainable Models (SEMs), their built-in prototypes do not on their own accurately represent the data. Replacing the final linear layer with a $k$-means-based classifier addresses this limitation without compromising performance. This work introduces a common formalization of $k$-means-based post-hoc explanations for the classifier, the encoder's final output (B4), and combinations of intermediate feature activations. The latter approach leverages the spatial consistency of convolutional receptive fields to generate concept-based explanation maps, which are supported by gradient-free feature attribution maps. Empirical evaluation with a ResNet34 shows that using shallower, less compressed feature activations, such as those from the last three blocks (B234), results in a trade-off between semantic fidelity and a slight reduction in predictive performance.


Spectral-Aware Text-to-Time Series Generation with Billion-Scale Multimodal Meteorological Data

arXiv.org Machine Learning

Text-to-time-series generation is particularly important in meteorology, where natural language offers intuitive control over complex, multi-scale atmospheric dynamics. Existing approaches are constrained by the lack of large-scale, physically grounded multimodal datasets and by architectures that overlook the spectral-temporal structure of weather signals. We address these challenges with a unified framework for text-guided meteorological time-series generation. First, we introduce MeteoCap-3B, a billion-scale weather dataset paired with expert-level captions constructed via a Multi-agent Collaborative Captioning (MACC) pipeline, yielding information-dense and physically consistent annotations. Building on this dataset, we propose MTransformer, a diffusion-based model that enables precise semantic control by mapping textual descriptions into multi-band spectral priors through a Spectral Prompt Generator, which guides generation via frequency-aware attention. Extensive experiments on real-world benchmarks demonstrate state-of-the-art generation quality, accurate cross-modal alignment, strong semantic controllability, and substantial gains in downstream forecasting under data-sparse and zero-shot settings. Additional results on general time-series benchmarks indicate that the proposed framework generalizes beyond meteorology.


Quantification of Credal Uncertainty: A Distance-Based Approach

arXiv.org Machine Learning

Credal sets, i.e., closed convex sets of probability measures, provide a natural framework to represent aleatoric and epistemic uncertainty in machine learning. Yet how to quantify these two types of uncertainty for a given credal set, particularly in multiclass classification, remains underexplored. In this paper, we propose a distance-based approach to quantify total, aleatoric, and epistemic uncertainty for credal sets. Concretely, we introduce a family of such measures within the framework of Integral Probability Metrics (IPMs). The resulting quantities admit clear semantic interpretations, satisfy natural theoretical desiderata, and remain computationally tractable for common choices of IPMs. We instantiate the framework with the total variation distance and obtain simple, efficient uncertainty measures for multiclass classification. In the binary case, this choice recovers established uncertainty measures, for which a principled multiclass generalization has so far been missing. Empirical results confirm practical usefulness, with favorable performance at low computational cost.


Vertical Consensus Inference for High-Dimensional Random Partition

arXiv.org Machine Learning

We review recently proposed Bayesian approaches for clustering high-dimensional data. After identifying the main limitations of available approaches, we introduce an alternative framework based on vertical consensus inference (VCI) to mitigate the curse of dimensionality in high-dimensional Bayesian clustering. VCI builds on the idea of consensus Monte Carlo by dividing the data into multiple shards (smaller subsets of variables), performing posterior inference on each shard, and then combining the shard-level posteriors to obtain a consensus posterior. The key distinction is that VCI splits the data vertically, producing vertical shards that retain the same number of observations but have lower dimensionality. We use an entropic regularized Wasserstein barycenter to define a consensus posterior. The shard-specific barycenter weights are constructed to favor shards that provide meaningful partitions, distinct from a trivial single cluster or all singleton clusters, favoring balanced cluster sizes and precise shard-specific posterior random partitions. We show that VCI can be interpreted as a variational approximation to the posterior under a hierarchical model with a generalized Bayes prior. For relatively low-dimensional problems, experiments suggest that VCI closely approximates inference based on clustering the entire multivariate data. For high-dimensional data and in the presence of many noninformative dimensions, VCI introduces a new framework for model-based and principled inference on random partitions. Although our focus here is on random partitions, VCI can be applied to any dimension-independent parameters and serves as a bridge to emerging areas in statistics such as consensus Monte Carlo, optimal transport, variational inference, and generalized Bayes.


Expectation Error Bounds for Transfer Learning in Linear Regression and Linear Neural Networks

arXiv.org Machine Learning

In transfer learning, the learner leverages auxiliary data to improve generalization on a main task. However, the precise theoretical understanding of when and how auxiliary data help remains incomplete. We provide new insights on this issue in two canonical linear settings: ordinary least squares regression and under-parameterized linear neural networks. For linear regression, we derive exact closed-form expressions for the expected generalization error with bias-variance decomposition, yielding necessary and sufficient conditions for auxiliary tasks to improve generalization on the main task. We also derive globally optimal task weights as outputs of solvable optimization programs, with consistency guarantees for empirical estimates. For linear neural networks with shared representations of width $q \leq K$, where $K$ is the number of auxiliary tasks, we derive a non-asymptotic expectation bound on the generalization error, yielding the first non-vacuous sufficient condition for beneficial auxiliary learning in this setting, as well as principled directions for task weight curation. We achieve this by proving a new column-wise low-rank perturbation bound for random matrices, which improves upon existing bounds by preserving fine-grained column structures. Our results are verified on synthetic data simulated with controlled parameters.


Topological Detection of Hopf Bifurcations via Persistent Homology: A Functional Criterion from Time Series

arXiv.org Machine Learning

We propose a topological framework for the detection of Hopf bifurcations directly from time series, based on persistent homology applied to phase space reconstructions via Takens embedding within the framework of Topological Data Analysis. The central idea is that changes in the dynamical regime are reflected in the emergence or disappearance of a dominant one-dimensional homological features in the reconstructed attractor. To quantify this behavior, we introduce a simple and interpretable scalar topological functional defined as the maximum persistence of homology classes in dimension one. This functional is used to construct a computable criterion for identifying critical parameters in families of dynamical systems without requiring knowledge of the underlying equations. The proposed approach is validated on representative systems of increasing complexity, showing consistent detection of the bifurcation point. The results support the interpretation of dynamical transitions as topological phase transitions and demonstrate the potential of topological data analysis as a model-free tool for the quantitative analysis of nonlinear time series.


Mixture-Model Preference Learning for Many-Objective Bayesian Optimization

arXiv.org Machine Learning

Preference-based many-objective optimization faces two obstacles: an expanding space of trade-offs and heterogeneous, context-dependent human value structures. Towards this, we propose a Bayesian framework that learns a small set of latent preference archetypes rather than assuming a single fixed utility function, modelling them as components of a Dirichlet-process mixture with uncertainty over both archetypes and their weights. To query efficiently, we designing hybrid queries that target information about (i) mode identity and (ii) within-mode trade-offs. Under mild assumptions, we provide a simple regret guarantee for the resulting mixture-aware Bayesian optimization procedure. Empirically, our method outperforms standard baselines on synthetic and real-world many-objective benchmarks, and mixture-aware diagnostics reveal structure that regret alone fails to capture.


Diagnosing Non-Markovian Observations in Reinforcement Learning via Prediction-Based Violation Scoring

arXiv.org Machine Learning

Reinforcement learning algorithms assume that observations satisfy the Markov property, yet real-world sensors frequently violate this assumption through correlated noise, latency, or partial observability. Standard performance metrics conflate Markov breakdowns with other sources of suboptimality, leaving practitioners without diagnostic tools for such violations. This paper introduces a prediction-based scoring method that quantifies non-Markovian structure in observation trajectories. A random forest first removes nonlinear Markov-compliant dynamics; ridge regression then tests whether historical observations reduce prediction error on the residuals beyond what the current observation provides. The resulting score is bounded in [0, 1] and requires no causal graph construction. Evaluation spans six environments (CartPole, Pendulum, Acrobot, HalfCheetah, Hopper, Walker2d), three algorithms (PPO, A2C, SAC), controlled AR(1) noise at six intensity levels, and 10 seeds per condition. In post-hoc detection, 7 of 16 environment-algorithm pairs, primarily high-dimensional locomotion tasks, show significant positive monotonicity between noise intensity and the violation score (Spearman rho up to 0.78, confirmed under repeated-measures analysis); under training-time noise, 13 of 16 pairs exhibit statistically significant reward degradation. An inversion phenomenon is documented in low-dimensional environments where the random forest absorbs the noise signal, causing the score to decrease as true violations grow, a failure mode analyzed in detail. A practical utility experiment demonstrates that the proposed score correctly identifies partial observability and guides architecture selection, fully recovering performance lost to non-Markovian observations. Source code to reproduce all results is provided at https://github.com/NAVEENMN/Markovianes.


Machine Learning-Assisted High-Dimensional Matrix Estimation

arXiv.org Machine Learning

Efficient estimation of high-dimensional matrices--including covariance and precision matrices--is a cornerstone of modern multivariate statistics. Most existing studies have focused primarily on the theoretical properties of the estimators (e.g., consistency and sparsity), while largely overlooking the computational challenges inherent in high-dimensional settings. Theoretically, we first prove the convergence of LADMM, and then establish the convergence, convergence rate, and monotonicity of its reparameterized counterpart; importantly, we show that the reparameterized LADMM enjoys a faster convergence rate. Notably, the proposed reparameterization theory and methodology are applicable to the estimation of both high-dimensional covariance and precision matrices. Keywords: ADMM; High-dimensional; Learning-based optimization; Matrix estimation. 1. Introduction High-dimensional matrix estimation--covering both covariance and precision matrix estimation--constitutes a cornerstone of modern statistics and data science [1, 2, 3]. Accurate covariance estimation enables the characterization of dependence structures among a large number of variables [4, 5, 6], which is indispensable in diverse domains such as genomics [7, 8], neuroscience [9], finance [10, 11, 12], and climate science [13, 14]. Over the past two decades, substantial progress has been made in the statistical theory of high-dimensional matrix estimation, particularly with respect to the accuracy of estimators, including properties such as sparsistency and consistency [5, 15, 16]. However, in empirical studies, the dimensionality is often only on the order of tens to hundreds, and in many cases is comparable to the sample size [21, 22, 23, 24]. This observation highlights a notable gap between the statistical theory of estimators and the practical challenges of their computational implementation.


A Comparative Investigation of Thermodynamic Structure-Informed Neural Networks

arXiv.org Machine Learning

Physics-informed neural networks (PINNs) offer a unified framework for solving both forward and inverse problems of differential equations, yet their performance and physical consistency strongly depend on how governing laws are incorporated. In this work, we present a systematic comparison of different thermodynamic structure-informed neural networks by incorporating various thermodynamics formulations, including Newtonian, Lagrangian, and Hamiltonian mechanics for conservative systems, as well as the Onsager variational principle and extended irreversible thermodynamics for dissipative systems. Through comprehensive numerical experiments on representative ordinary and partial differential equations, we quantitatively evaluate the impact of these formulations on accuracy, physical consistency, noise robustness, and interpretability. The results show that Newtonian-residual-based PINNs can reconstruct system states but fail to reliably recover key physical and thermodynamic quantities, whereas structure-preserving formulation significantly enhances parameter identification, thermodynamic consistency, and robustness. These findings provide practical guidance for principled design of thermodynamics-consistency model, and lay the groundwork for integrating more general nonequilibrium thermodynamic structures into physics-informed machine learning.