Research Papers

arXiv:2605.02836v2 Announce Type: replace Abstract: We introduce PLACE (Persistence-Landmark Analytic Classification Engine), a closed-form pipeline for classifying point clouds and graphs through their persistent-homology signatures. Three quantitative guarantees -- a margin-based excess-risk rate, a closed-form descriptor-selection rule, and a per-prediction certificate -- are derived from training labels alone, with no learned weights or held-out calibration. The embedding sums Mitra-Virk single-point coordinate functions over a sparse landmark grid; the closed-form weight rule $w_k^2 \propto (d_{k+1}^2 - d_k^2)/R_k^2$ maximizes the distortion slope in Mitra-Virk's affine certificate under $\nu$-coherence. (i) An $O(kR/(\Delta\sqrt{m_{\min}}))$ margin bound, driven by class-mean separation $\Delta$ and embedding radius $R$, matched in the sample-starved regime $m \lesssim R/\Delta$ by a Le Cam minimax lower bound. (ii) The Mahalanobis margin under Ledoit-Wolf-shrunk covariance is th

arXiv:2605.05759v2 Announce Type: replace Abstract: It is well established that spectral graph neural networks (GNNs) can universally approximate node signals; however, their expressive power remains bounded by the 1-dimensional Weisfeiler-Lehman test, which is mirrored in their lack of universality for higher-order signals. To go beyond this bound, we propose the Full-Spectrum GNNs (FSpecGNNs), a second-order generalization of classical spectral GNNs. FSpecGNN advances spectral filtering from two perspectives: (1) it lifts signals from the node domain to the node-pair domain; and (2) it extends the univariate spectral filter over eigenvalues to a bivariate filter over eigenvalue pairs. We show that classical spectral GNNs arise as a diagonal special case of FSpecGNNs, and prove that FSpecGNNs can be at most as expressive as Local 2-GNN while universally approximating node-pair signals, the latter being particularly beneficial for heterophilic graph learning. Moreover, FSpecGNN admits

arXiv:2605.05795v2 Announce Type: replace Abstract: Decomposing complex tasks into a sequence of simpler subtasks can improve learning efficiency for an autonomous agent. Reinforcement learning (RL) can be used to optimize agent policies to complete subtasks, but requires well-defined subtask rewards and benefits from action masking. Recent work uses large language models (LLMs) to automate reward shaping and action masking, however none of them fully address reactivity to subtask failure and modularity to varying objects for compositional tasks. To overcome these challenges, we develop masking reward behavior tree (MRBT), a symbolic structure used as a reactive and modular reward and action mask function. We design an MRBT template and derive logical specifications to construct and verify MRBTs for a sequence of object-interaction subtasks. Further, we develop an automated pipeline that uses an LLM to generate MRBTs robust to varying task objects, an SMT-solver to verify correctness o

arXiv:2605.06259v2 Announce Type: replace Abstract: We derive a tight analysis of the trade-off function for Differentially Private Stochastic Gradient Descent (DP-SGD) with subsampling based on random shuffling within the $f$-DP framework. Our analysis covers the regime $\sigma \geq \sqrt{3/\ln M}$, where $\sigma$ is the noise multiplier and $M$ is the number of rounds within a single epoch. Unlike $f$-DP analyses for Poisson subsampling, which yield non-closed implicit formulas that can be machine computed but are non-transparent, random shuffling admits a tight analysis yielding transparent and interpretable closed-form bounds. Our concrete bounds, derived via the Berry-Esseen theorem, are tight up to constant factors within the proof framework. We demonstrate worked parameter settings for a single epoch ($E=1$) with a corresponding trade-off function $\geq 1-a-\delta$, that is, only $\delta$ below the ideal random guessing diagonal $1-a$: For $\delta = 1/100$ and $\sigma = 1$, roug

arXiv:2605.07233v2 Announce Type: replace Abstract: This work focuses on the question of learning from a large number of devices with each device holding only a single sample of data. Several real-world applications exist to this one sample per client setup up including learning from fitness trackers, data/app usage aggregators, body-worn sensing devices, and daily event monitors to name a few. When a client has only one sample, the standard federated learning paradigm breaks down as a local update based on that single point is far from being useful, especially in the earlier rounds for estimation of the model coefficients. This utility is further weakened by the privacy-inducing noise applied at every round. This work caters to this problem to enable such clients to collaboratively contribute to effectively learn a global model without leaking the privacy of their data. The proposed approach injects a single, carefully calibrated noisy perturbation to transform the sample at each clie

arXiv:2605.10302v3 Announce Type: replace Abstract: Existing approaches to controllable generation typically rely on fine-tuning, auxiliary networks, or test-time search. We show that flow matching admits a different control interface: adaptation through examples. For deterministic interpolants, the velocity field is solely governed by a conditional endpoint mean; shifting this mean shifts the flow itself. This yields a simple principle for controllable generation: steer a pretrained model by changing the reference set it follows. We instantiate this idea in two forms. Reference-Mean Guidance is training-free: it computes a closed-form endpoint-mean correction from a reference bank and applies it to a frozen FLUX.2-klein (4B) model, enabling control of color, identity, style, and structure while keeping the prompt, seed, and weights fixed. Semi-Parametric Guidance amortizes the same idea through an explicit mean anchor and learned residual refiner, matching unconditional DiT-B/4 qualit

arXiv:2605.14255v3 Announce Type: replace Abstract: Industrial visual inspection systems increasingly rely on deep classifiers whose heatmap explanations may appear visually plausible while failing to identify the image regions that actually drive model decisions. This paper operationalizes an architecture-aware explanation audit protocol grounded in the native-readout hypothesis: the perturbation-based faithfulness of an explanation method is bounded by its structural distance from the model's native decision mechanism. On WM-811K wafer maps (9 classes, 172k images) under a three-seed zero-fill perturbation protocol, ViT-Tiny + Attention Rollout attains Deletion AUC 0.211 against 0.432-0.525 for Swin-Tiny / ResNet18+CBAM / DenseNet121 + Grad-CAM (abs(Cohen's d) > 1.1), despite lower classification accuracy. Swin-Tiny disentangles architecture family from readout structure: despite being a Transformer, its spatial feature-map hierarchy makes it Grad-CAM compatible, showing that the ope

arXiv:2605.14759v2 Announce Type: replace Abstract: De novo crystal generation seeks to discover materials that are not merely realistic, but also stable and novel. However, most existing generative models are trained to maximize the likelihood of observed crystals, which encourages samples to stay close to known materials yet not necessarily align with the criteria that matter in discovery. Our empirical analysis shows that current crystal generative models exhibit a clear conflict between stability and novelty: samples near the observed distribution tend to retain stability but offer limited novelty, whereas samples farther from it often lose stability rapidly. This suggests that the useful region for discovering crystals that are both stable and novel is extremely narrow. To move beyond this limitation, we introduce Crys-JEPA, a joint embedding predictive architecture for crystals that learns an energy-aware latent space preserving formation-energy differences. In this space, stabil

arXiv:2605.14769v2 Announce Type: replace Abstract: De novo crystal generation, a central task in materials discovery, aims to generate crystals that are simultaneously valid, stable, unique, and novel. Existing methods mainly rely on black-box stochastic sampling, providing limited control over how generated structures move beyond the observed distribution. In this paper, we introduce a concept-based compositional framework for crystal generation. We train a vector-quantized variational autoencoder to automatically discover a shared set of reusable crystal concepts, which serve as building blocks for guided generation. These learned concepts naturally exhibit interpretability from both local atomic environments and global symmetry patterns, and generalize to crystals from different distributions. By recombining such concepts, our framework enables controllable exploration of novel crystals beyond the training distribution, rather than relying solely on unconstrained random sampling. T

arXiv:2605.15433v2 Announce Type: replace Abstract: Electroencephalograph (EEG) timeseries signals are characterized by significant noise and coarse spatial resolution, which complicates the classification of neurodegenerative diseases. Even SOTA deep learning architectures struggle to distinguish between healthy controls and diseased subjects, or between different disease types, due to high intergroup similarity. In this paper, we show that a spectrally selective approach to feature construction enhances class separability. By isolating signal strengths within the primary brainwave bands, we transform high dimensional raw data into high value spectral features. Our results demonstrate that in small datasets a) features derived from frequency and time frequency domain allow traditional machine learning models to match or exceed the performance of SOTA deep learning models, b) Attention mechanism is unable to distill the stable feature signatures that characterize healthy neural activit

arXiv:2605.15530v2 Announce Type: replace Abstract: Neural networks are typically trained with a single learning rate across all layers. While recent empirical evidence suggests that assigning layer-specific learning rates can accelerate training, a principled understanding of the conditions and mechanisms under which non-uniform learning rates are beneficial remains limited. In this work, we investigate non-uniform learning rates through the lens of Stackelberg optimization. Specifically, we demonstrate that training neural networks with a smaller learning rate for the body layers and a larger learning rate for the final layer can be interpreted as a two-time-scale alternating gradient descent algorithm applied to a Stackelberg reformulation of the original objective. We establish finite-time convergence guarantees for the algorithm under broad conditions that accommodate constraint sets and non-smooth activation functions. Beyond convergence, we identify two mechanisms by which non-u

arXiv:2605.17234v2 Announce Type: replace Abstract: Predicting model performance at larger scales enables the design of training strategies and architectures tailored to specific performance targets. Empirical scaling law research identifies functional forms to aid this prediction task. These describe the relationship between loss and compute using a loss-compute frontier defined by learning curves. Due to the empirical nature of this approach, the computational burden is substantial, making strategic resource allocation essential - yet it remains surprisingly underexplored. In this work, we address this shortcoming by exploring the suitability of Successive Halving (SH) and SH combined with parametric and non-parametric surrogate models. In addition to enabling a more systematic allocation of a given compute budget, our findings show that SH paired with surrogate models yields a set of learning curves that includes one with a lower loss-compute value than what naive uniform allocation

arXiv:2605.17606v2 Announce Type: replace Abstract: In wide neural networks, the Neural Tangent Kernel (NTK) remains approximately constant during training, providing a powerful theoretical tool for studying training dynamics, generalization, and connections to kernel methods. However, this theory is largely restricted to regression losses. It was previously thought that training on a classification loss, or more generally losses involving nonlinear output transformations, breaks this property, leading to divergent logits and a breakdown of the linearization. In this paper, we extend NTK theory to classification by identifying conditions under which wide neural networks remain in the lazy training regime. We show that parameter-space regularization ensures a constant NTK during training for cross-entropy loss, while in the absence of regularization the regime is recovered when targets are non-degenerate, i.e. when all classes have strictly positive probability. Under these conditions,

arXiv:2605.19021v2 Announce Type: replace Abstract: Deep Graph Neural Networks (GNNs) are essential for capturing complex dependencies in graph-structured data. However, scaling GNNs to depth remains challenging, as stacking layers leads to representation collapse and diminishing sensitivity due to repeated aggregation. While Neural Sheaf Diffusion (NSD) provides strong theoretical guarantees against such collapse, these guarantees do not translate to practice: as depth increases, the disagreement signal of the sheaf Laplacian vanishes, limiting the contribution of deeper layers. We identify mechanisms that hinder NSD effectiveness at depth and propose \emph{Deep Neural Sheaf Diffusion} (DNSD), which replaces the sheaf Laplacian with a sheaf adjacency operator to maintain informative signals across layers. This is complemented by normalization, odd nonlinearities, and gating. To provide a principled explanation of the expected performance improvement, we contrast sheaf diffusion to gra

arXiv:2605.20416v2 Announce Type: replace Abstract: We study whether multimodal large language models (MLLMs) can leverage crystallographic plane indices (Miller indices) as a structured latent representation for reasoning about fracture geometry. We formulate Miller indices $z = (h,k,l)$ as a latent variable governing idealized planar fracture and evaluate two complementary capabilities: (i) latent inference, where the model maps visual observations to plane hypotheses under physically valid conditions, and (ii) latent applicability assessment, where the model determines whether such a representation is meaningful for a given fracture image. Through extensive experiments spanning synthetic data, controlled 2D--3D geometric pairs, and real-world fracture images across multiple material classes -- including ceramics, glass, metals, and concrete -- we show that MLLMs can reliably perform latent inference in idealized settings and, critically, can reject the latent representation when the