Daily Papers

In the search for novel intermetallic ternary alloys, much of the effort goes into performing a large number of ab-initio calculations covering a wide range of compositions and structures. These are essential to build a reliable convex hull diagram. While density functional theory (DFT) provides accurate predictions for many systems, its computational overheads set a throughput limit on the number of hypothetical phases that can be probed. Here, we demonstrate how an ensemble of machine-learning spectral neighbor-analysis potentials (SNAPs) can be integrated into a workflow for the construction of accurate ternary convex hull diagrams, highlighting regions fertile for materials discovery. Our workflow relies on using available binary-alloy data both to train the SNAP models and to create prototypes for ternary phases. From the prototype structures, all unique ternary decorations are created and used to form a pool of candidate compounds. The SNAPs are then used to pre-relax the structures and screen the most favourable prototypes, before using DFT to build the final phase diagram. As constructed, the proposed workflow relies on no extra first-principles data to train the machine-learning surrogate model and yields a DFT-level accurate convex hull. We demonstrate its efficacy by investigating the Cu-Ag-Au and Mo-Ta-W ternary systems.

The prediction of phase diagrams in the search for new phases is a complex and computationally intensive task. Density functional theory provides, in many situations, the desired accuracy, but its throughput becomes prohibitively limited as the number of species involved grows, even when used with local and semi-local functionals. Here, we explore the possibility of integrating machine-learning models in the workflow for the construction of ternary convex hull diagrams. In particular, we train a set of spectral neighbour-analysis potentials (SNAPs) over readily available binary phases and we establish whether this is good enough to predict the energies of novel ternaries. Such a strategy does not require any new calculations specific for the construction of the model, but just avails of data stored in binary-phase-diagram repositories. We find that a so-constructed SNAP is capable of accurate total-energy estimates for ternary phases close to the equilibrium geometry but, in general, is not able to perform atomic relaxation. This is because during a typical relaxation path a given phase traverses regions in the parameter space poorly represented by the training set. Different metrics are then investigated to assess how an unknown structure is well described by a given SNAP model, and we find that the standard deviation of an ensemble of SNAPs provides a fast and non-specie-specific metric.

Spectral methods are popular in detecting global structures in the given data that can be represented as a matrix. However when the data matrix is sparse or noisy, classic spectral methods usually fail to work, due to localization of eigenvectors (or singular vectors) induced by the sparsity or noise. In this work, we propose a general method to solve the localization problem by learning a regularization matrix from the localized eigenvectors. Using matrix perturbation analysis, we demonstrate that the learned regularizations suppress down the eigenvalues associated with localized eigenvectors and enable us to recover the informative eigenvectors representing the global structure. We show applications of our method in several inference problems: community detection in networks, clustering from pairwise similarities, rank estimation and matrix completion problems. Using extensive experiments, we illustrate that our method solves the localization problem and works down to the theoretical detectability limits in different kinds of synthetic data. This is in contrast with existing spectral algorithms based on data matrix, non-backtracking matrix, Laplacians and those with rank-one regularizations, which perform poorly in the sparse case with noise.

The recent surge in contrast-based graph self-supervised learning has prominently featured an intensified exploration of spectral cues. Spectral augmentation, which involves modifying a graph's spectral properties such as eigenvalues or eigenvectors, is widely believed to enhance model performance. However, an intriguing paradox emerges, as methods grounded in seemingly conflicting assumptions regarding the spectral domain demonstrate notable enhancements in learning performance. Through extensive empirical studies, we find that simple edge perturbations - random edge dropping for node-level and random edge adding for graph-level self-supervised learning - consistently yield comparable or superior performance while being significantly more computationally efficient. This suggests that the computational overhead of sophisticated spectral augmentations may not justify their practical benefits. Our theoretical analysis of the InfoNCE loss bounds for shallow GNNs further supports this observation. The proposed insights represent a significant leap forward in the field, potentially refining the understanding and implementation of graph self-supervised learning.

Within the graph learning community, conventional wisdom dictates that spectral convolutional networks may only be deployed on undirected graphs: Only there could the existence of a well-defined graph Fourier transform be guaranteed, so that information may be translated between spatial- and spectral domains. Here we show this traditional reliance on the graph Fourier transform to be superfluous and -- making use of certain advanced tools from complex analysis and spectral theory -- extend spectral convolutions to directed graphs. We provide a frequency-response interpretation of newly developed filters, investigate the influence of the basis used to express filters and discuss the interplay with characteristic operators on which networks are based. In order to thoroughly test the developed theory, we conduct experiments in real world settings, showcasing that directed spectral convolutional networks provide new state of the art results for heterophilic node classification on many datasets and -- as opposed to baselines -- may be rendered stable to resolution-scale varying topological perturbations.

Graph-level anomaly detection has gained significant attention as it finds applications in various domains, such as cancer diagnosis and enzyme prediction. However, existing methods fail to capture the spectral properties of graph anomalies, resulting in unexplainable framework design and unsatisfying performance. In this paper, we re-investigate the spectral differences between anomalous and normal graphs. Our main observation shows a significant disparity in the accumulated spectral energy between these two classes. Moreover, we prove that the accumulated spectral energy of the graph signal can be represented by its Rayleigh Quotient, indicating that the Rayleigh Quotient is a driving factor behind the anomalous properties of graphs. Motivated by this, we propose Rayleigh Quotient Graph Neural Network (RQGNN), the first spectral GNN that explores the inherent spectral features of anomalous graphs for graph-level anomaly detection. Specifically, we introduce a novel framework with two components: the Rayleigh Quotient learning component (RQL) and Chebyshev Wavelet GNN with RQ-pooling (CWGNN-RQ). RQL explicitly captures the Rayleigh Quotient of graphs and CWGNN-RQ implicitly explores the spectral space of graphs. Extensive experiments on 10 real-world datasets show that RQGNN outperforms the best rival by 6.74% in Macro-F1 score and 1.44% in AUC, demonstrating the effectiveness of our framework. Our code is available at https://github.com/xydong127/RQGNN.

Hyperspectral sensors have enjoyed widespread use in the realm of remote sensing; however, they must be adapted to a format in which they can be operated onboard mobile robots. In this work, we introduce a first-of-its-kind system architecture with snapshot hyperspectral cameras and point spectrometers to efficiently generate composite datacubes from a robotic base. Our system collects and registers datacubes spanning the visible to shortwave infrared (660-1700 nm) spectrum while simultaneously capturing the ambient solar spectrum reflected off a white reference tile. We collect and disseminate a large dataset of more than 500 labeled datacubes from on-road and off-road terrain compliant with the ATLAS ontology to further the integration and demonstration of hyperspectral imaging (HSI) as beneficial in terrain class separability. Our analysis of this data demonstrates that HSI is a significant opportunity to increase understanding of scene composition from a robot-centric context. All code and data are open source online: https://river-lab.github.io/hyper_drive_data

Several recent studies advocate the use of spectral discriminators, which evaluate the Fourier spectra of images for generative modeling. However, the effectiveness of the spectral discriminators is not well interpreted yet. We tackle this issue by examining the spectral discriminators in the context of perceptual image super-resolution (i.e., GAN-based SR), as SR image quality is susceptible to spectral changes. Our analyses reveal that the spectral discriminator indeed performs better than the ordinary (a.k.a. spatial) discriminator in identifying the differences in the high-frequency range; however, the spatial discriminator holds an advantage in the low-frequency range. Thus, we suggest that the spectral and spatial discriminators shall be used simultaneously. Moreover, we improve the spectral discriminators by first calculating the patch-wise Fourier spectrum and then aggregating the spectra by Transformer. We verify the effectiveness of the proposed method twofold. On the one hand, thanks to the additional spectral discriminator, our obtained SR images have their spectra better aligned to those of the real images, which leads to a better PD tradeoff. On the other hand, our ensembled discriminator predicts the perceptual quality more accurately, as evidenced in the no-reference image quality assessment task.

Graph neural networks aim to learn representations for graph-structured data and show impressive performance, particularly in node classification. Recently, many methods have studied the representations of GNNs from the perspective of optimization goals and spectral graph theory. However, the feature space that dominates representation learning has not been systematically studied in graph neural networks. In this paper, we propose to fill this gap by analyzing the feature space of both spatial and spectral models. We decompose graph neural networks into determined feature spaces and trainable weights, providing the convenience of studying the feature space explicitly using matrix space analysis. In particular, we theoretically find that the feature space tends to be linearly correlated due to repeated aggregations. Motivated by these findings, we propose 1) feature subspaces flattening and 2) structural principal components to expand the feature space. Extensive experiments verify the effectiveness of our proposed more comprehensive feature space, with comparable inference time to the baseline, and demonstrate its efficient convergence capability.

While the harmonic function solution performs well in many semi-supervised learning (SSL) tasks, it is known to scale poorly with the number of samples. Recent successful and scalable methods, such as the eigenfunction method focus on efficiently approximating the whole spectrum of the graph Laplacian constructed from the data. This is in contrast to various subsampling and quantization methods proposed in the past, which may fail in preserving the graph spectra. However, the impact of the approximation of the spectrum on the final generalization error is either unknown, or requires strong assumptions on the data. In this paper, we introduce Sparse-HFS, an efficient edge-sparsification algorithm for SSL. By constructing an edge-sparse and spectrally similar graph, we are able to leverage the approximation guarantees of spectral sparsification methods to bound the generalization error of Sparse-HFS. As a result, we obtain a theoretically-grounded approximation scheme for graph-based SSL that also empirically matches the performance of known large-scale methods.

The {K_{1,1}, K_{1,2},C_m: mgeq3}-factor of a graph is a spanning subgraph whose each component is an element of {K_{1,1}, K_{1,2},C_m: mgeq3}. In this paper, through the graph spectral methods, we establish the lower bound of the signless Laplacian spectral radius and the upper bound of the distance spectral radius to determine whether a graph admits a {K_2}-factor. We get a lower bound on the size (resp. the spectral radius) of G to guarantee that G contains a {K_{1,1}, K_{1,2},C_m: mgeq3}-factor. Then we determine an upper bound on the distance spectral radius of G to ensure that G has a {K_{1,1}, K_{1,2},C_m: mgeq3}-factor. Furthermore, by constructing extremal graphs, we show that the above all bounds are best possible.

The push to train ever larger neural networks has motivated the study of initialization and training at large network width. A key challenge is to scale training so that a network's internal representations evolve nontrivially at all widths, a process known as feature learning. Here, we show that feature learning is achieved by scaling the spectral norm of weight matrices and their updates like texttt{fan-out/fan-in}, in contrast to widely used but heuristic scalings based on Frobenius norm and entry size. Our spectral scaling analysis also leads to an elementary derivation of maximal update parametrization. All in all, we aim to provide the reader with a solid conceptual understanding of feature learning in neural networks.

Dimensionality reduction is critical for deploying dense retrieval systems at scale, yet mainstream post-hoc methods face a fundamental trade-off: principal component analysis (PCA) preserves dominant variance but underutilizes representational capacity, while whitening enforces isotropy at the cost of amplifying noise in the heavy-tailed eigenspectrum of retrieval embeddings. Intermediate spectral scaling methods unify these extremes by reweighting dimensions with a power coefficient γ, but treat γ as a fixed hyperparameter that requires task-specific tuning. We show that the optimal scaling strength γ is not a global constant: it varies systematically with target dimensionality k and is governed by the signal-to-noise ratio (SNR) of the retained subspace. Based on this insight, we propose Spectral Tempering (SpecTemp), a learning-free method that derives an adaptive γ(k) directly from the corpus eigenspectrum using local SNR analysis and knee-point normalization, requiring no labeled data or validation-based search. Extensive experiments demonstrate that Spectral Tempering consistently achieves near-oracle performance relative to grid-searched γ^*(k) while remaining fully learning-free and model-agnostic. Our code is publicly available at https://anonymous.4open.science/r/SpecTemp-0D37.

Semidefinite programming is a fundamental problem class in convex optimization, but despite recent advances in solvers, solving large-scale semidefinite programs remains challenging. Generally the matrix functions involved are spectral or unitarily invariant, i.e., they depend only on the eigenvalues or singular values of the matrix. This paper investigates how spectral matrix cones -- cones defined from epigraphs and perspectives of spectral or unitarily invariant functions -- can be used to enhance first-order conic solvers for semidefinite programs. Our main result shows that projecting a matrix can be reduced to projecting its eigenvalues or singular values, which we demonstrate can be done at a negligible cost compared to the eigenvalue or singular value decomposition itself. We have integrated support for spectral matrix cone projections into the Splitting Conic Solver (SCS). Numerical experiments show that SCS with this enhancement can achieve speedups of up to an order of magnitude for solving semidefinite programs arising in experimental design, robust principal component analysis, and graph partitioning.

We introduce a novel framework that directly learns a spectral basis for shape and manifold analysis from unstructured data, eliminating the need for traditional operator selection, discretization, and eigensolvers. Grounded in optimal-approximation theory, we train a network to decompose an implicit approximation operator by minimizing the reconstruction error in the learned basis over a chosen distribution of probe functions. For suitable distributions, they can be seen as an approximation of the Laplacian operator and its eigendecomposition, which are fundamental in geometry processing. Furthermore, our method recovers in a unified manner not only the spectral basis, but also the implicit metric's sampling density and the eigenvalues of the underlying operator. Notably, our unsupervised method makes no assumption on the data manifold, such as meshing or manifold dimensionality, allowing it to scale to arbitrary datasets of any dimension. On point clouds lying on surfaces in 3D and high-dimensional image manifolds, our approach yields meaningful spectral bases, that can resemble those of the Laplacian, without explicit construction of an operator. By replacing the traditional operator selection, construction, and eigendecomposition with a learning-based approach, our framework offers a principled, data-driven alternative to conventional pipelines. This opens new possibilities in geometry processing for unstructured data, particularly in high-dimensional spaces.

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.

Recent works have established that AI models introduce spectral artifacts into generated images and propose approaches for learning to capture them using labeled data. However, the significant differences in such artifacts among different generative models hinder these approaches from generalizing to generators not seen during training. In this work, we build upon the key idea that the spectral distribution of real images constitutes both an invariant and highly discriminative pattern for AI-generated image detection. To model this under a self-supervised setup, we employ masked spectral learning using the pretext task of frequency reconstruction. Since generated images constitute out-of-distribution samples for this model, we propose spectral reconstruction similarity to capture this divergence. Moreover, we introduce spectral context attention, which enables our approach to efficiently capture subtle spectral inconsistencies in images of any resolution. Our spectral AI-generated image detection approach (SPAI) achieves a 5.5% absolute improvement in AUC over the previous state-of-the-art across 13 recent generative approaches, while exhibiting robustness against common online perturbations. Code is available on https://mever-team.github.io/spai.

Foundation models have triggered a paradigm shift in computer vision and are increasingly being adopted in remote sensing, particularly for multispectral imagery. Yet, their potential in hyperspectral imaging (HSI) remains untapped due to the absence of comprehensive and globally representative hyperspectral datasets. To close this gap, we introduce SpectralEarth, a large-scale multi-temporal dataset designed to pretrain hyperspectral foundation models leveraging data from the Environmental Mapping and Analysis Program (EnMAP). SpectralEarth comprises 538,974 image patches covering 415,153 unique locations from more than 11,636 globally distributed EnMAP scenes spanning two years of archive. Additionally, 17.5% of these locations include multiple timestamps, enabling multi-temporal HSI analysis. Utilizing state-of-the-art self-supervised learning (SSL) algorithms, we pretrain a series of foundation models on SpectralEarth. We integrate a spectral adapter into classical vision backbones to accommodate the unique characteristics of HSI. In tandem, we construct four downstream datasets for land-cover and crop-type mapping, providing benchmarks for model evaluation. Experimental results support the versatility of our models, showcasing their generalizability across different tasks and sensors. We also highlight computational efficiency during model fine-tuning. The dataset, models, and source code will be made publicly available.

Unsupervised semantic segmentation is a long-standing challenge in computer vision with great significance. Spectral clustering is a theoretically grounded solution to it where the spectral embeddings for pixels are computed to construct distinct clusters. Despite recent progress in enhancing spectral clustering with powerful pre-trained models, current approaches still suffer from inefficiencies in spectral decomposition and inflexibility in applying them to the test data. This work addresses these issues by casting spectral clustering as a parametric approach that employs neural network-based eigenfunctions to produce spectral embeddings. The outputs of the neural eigenfunctions are further restricted to discrete vectors that indicate clustering assignments directly. As a result, an end-to-end NN-based paradigm of spectral clustering emerges. In practice, the neural eigenfunctions are lightweight and take the features from pre-trained models as inputs, improving training efficiency and unleashing the potential of pre-trained models for dense prediction. We conduct extensive empirical studies to validate the effectiveness of our approach and observe significant performance gains over competitive baselines on Pascal Context, Cityscapes, and ADE20K benchmarks.

Time series data, characterized by its intrinsic long and short-range dependencies, poses a unique challenge across analytical applications. While Transformer-based models excel at capturing long-range dependencies, they face limitations in noise sensitivity, computational efficiency, and overfitting with smaller datasets. In response, we introduce a novel Time Series Lightweight Adaptive Network (TSLANet), as a universal convolutional model for diverse time series tasks. Specifically, we propose an Adaptive Spectral Block, harnessing Fourier analysis to enhance feature representation and to capture both long-term and short-term interactions while mitigating noise via adaptive thresholding. Additionally, we introduce an Interactive Convolution Block and leverage self-supervised learning to refine the capacity of TSLANet for decoding complex temporal patterns and improve its robustness on different datasets. Our comprehensive experiments demonstrate that TSLANet outperforms state-of-the-art models in various tasks spanning classification, forecasting, and anomaly detection, showcasing its resilience and adaptability across a spectrum of noise levels and data sizes. The code is available at https://github.com/emadeldeen24/TSLANet

Polarization analysis in x-ray spectroscopy provides an orientation dependent sensitivity to local bonding environments. For a cluster of atoms, polarization sensitivity is most often discussed through the lens of point group symmetries. However, this is a discrete, qualitative method of classifying clusters, and it does little to indicate the degree of spectral anisotropy. Here we adopt a random forest model for quantitative prediction of spectral anisotropy. Its input relies on simplified local geometric and chemical information that can be obtained from any crystal structure file. The model is trained on over 10,000 experimentally realized transition metal structures from the Materials Project, with the target being VtC-XES calculated using the real space Green's function code FEFF. We find that the model can strongly predict the degree of spectral anisotropy, with the primary factors being derived from the spatial moments of ligands in a cluster.

This thesis addresses two persistent and closely related challenges in modern deep learning, reliability and efficiency, through a unified framework grounded in Spectral Geometry and Random Matrix Theory (RMT). As deep networks and large language models continue to scale, their internal behavior becomes increasingly opaque, leading to hallucinations, fragile generalization under distribution shift, and growing computational and energy demands. By analyzing the eigenvalue dynamics of hidden activations across layers and inputs, this work shows that spectral statistics provide a compact, stable, and interpretable lens on model behavior, capable of separating structured, causal representations from noise-dominated variability. Within this framework, the first contribution, EigenTrack, introduces a real-time method for detecting hallucinations and out-of-distribution behavior in large language and vision-language models. EigenTrack transforms streaming activations into spectral descriptors such as entropy, variance, and deviations from the Marchenko-Pastur baseline, and models their temporal evolution using lightweight recurrent classifiers, enabling early detection of reliability failures before they appear in model outputs while offering interpretable insight into representation dynamics. The second contribution, RMT-KD, presents a principled approach to compressing deep networks via random matrix theoretic knowledge distillation. By interpreting outlier eigenvalues in activation spectra as carriers of task-relevant information, RMT-KD progressively projects networks onto lower-dimensional subspaces through iterative self-distillation, yielding significantly more compact and energy-efficient models while preserving accuracy and dense, hardware-friendly structure.

In hyperspectral image classification (HSIC), most deep learning models rely on opaque spectral-spatial feature mixing, limiting their interpretability and hindering understanding of internal decision mechanisms. We present physical spectrum-aware white-box mHC, named ES-mHC, a hyper-connection framework that explicitly models interactions among different electromagnetic spectrum groupings (residual stream in mHC) interactions using structured, directional matrices. By separating feature representation from interaction structure, ES-mHC promotes electromagnetic spectrum grouping specialization, reduces redundancy, and exposes internal information flow that can be directly visualized and spatially analyzed. Using hyperspectral image classification as a representative testbed, we demonstrate that the learned hyper-connection matrices exhibit coherent spatial patterns and asymmetric interaction behaviors, providing mechanistic insight into the model internal dynamics. Furthermore, we find that increasing the expansion rate accelerates the emergence of structured interaction patterns. These results suggest that ES-mHC transforms HSIC from a purely black-box prediction task into a structurally transparent, partially white-box learning process.

Spectral clustering is a popular clustering method. It first maps data into the spectral embedding space and then uses Kmeans to find clusters. However, the two decoupled steps prohibit joint optimization for the optimal solution. In addition, it needs to construct the similarity graph for samples, which suffers from the curse of dimensionality when the data are high-dimensional. To address these two challenges, we introduce Deep Spectral Clustering (DSC), which consists of two main modules: the spectral embedding module and the greedy Kmeans module. The former module learns to efficiently embed raw samples into the spectral embedding space using deep neural networks and power iteration. The latter module improves the cluster structures of Kmeans on the learned spectral embeddings by a greedy optimization strategy, which iteratively reveals the direction of the worst cluster structures and optimizes embeddings in this direction. To jointly optimize spectral embeddings and clustering, we seamlessly integrate the two modules and optimize them in an end-to-end manner. Experimental results on seven real-world datasets demonstrate that DSC achieves state-of-the-art clustering performance.

We study the properties of common loss surfaces through their Hessian matrix. In particular, in the context of deep learning, we empirically show that the spectrum of the Hessian is composed of two parts: (1) the bulk centered near zero, (2) and outliers away from the bulk. We present numerical evidence and mathematical justifications to the following conjectures laid out by Sagun et al. (2016): Fixing data, increasing the number of parameters merely scales the bulk of the spectrum; fixing the dimension and changing the data (for instance adding more clusters or making the data less separable) only affects the outliers. We believe that our observations have striking implications for non-convex optimization in high dimensions. First, the flatness of such landscapes (which can be measured by the singularity of the Hessian) implies that classical notions of basins of attraction may be quite misleading. And that the discussion of wide/narrow basins may be in need of a new perspective around over-parametrization and redundancy that are able to create large connected components at the bottom of the landscape. Second, the dependence of small number of large eigenvalues to the data distribution can be linked to the spectrum of the covariance matrix of gradients of model outputs. With this in mind, we may reevaluate the connections within the data-architecture-algorithm framework of a model, hoping that it would shed light into the geometry of high-dimensional and non-convex spaces in modern applications. In particular, we present a case that links the two observations: small and large batch gradient descent appear to converge to different basins of attraction but we show that they are in fact connected through their flat region and so belong to the same basin.

Graph-based techniques and spectral graph theory have enriched the field of machine learning with a variety of critical advances. A central object in the analysis is the graph Laplacian L, which encodes the structure of the graph. We consider the problem of learning over this Laplacian in a distributed streaming setting, where new edges of the graph are observed in real time by a network of workers. In this setting, it is hard to learn quickly or approximately while keeping a distributed representation of L. To address this challenge, we present a novel algorithm, GSQUEAK, which efficiently sparsifies the Laplacian by maintaining a small subset of effective resistances. We show that our algorithm produces sparsifiers with strong spectral approximation guarantees, all while processing edges in a single pass and in a distributed fashion.

Spectral imaging offers promising applications across diverse domains, including medicine and urban scene understanding, and is already established as a critical modality in remote sensing. However, variability in channel dimensionality and captured wavelengths among spectral cameras impede the development of AI-driven methodologies, leading to camera-specific models with limited generalizability and inadequate cross-camera applicability. To address this bottleneck, we introduce CARL, a model for Camera-Agnostic Representation Learning across RGB, multispectral, and hyperspectral imaging modalities. To enable the conversion of a spectral image with any channel dimensionality to a camera-agnostic representation, we introduce a novel spectral encoder, featuring a self-attention-cross-attention mechanism, to distill salient spectral information into learned spectral representations. Spatio-spectral pre-training is achieved with a novel feature-based self-supervision strategy tailored to CARL. Large-scale experiments across the domains of medical imaging, autonomous driving, and satellite imaging demonstrate our model's unique robustness to spectral heterogeneity, outperforming on datasets with simulated and real-world cross-camera spectral variations. The scalability and versatility of the proposed approach position our model as a backbone for future spectral foundation models. Code and model weights are publicly available at https://github.com/IMSY-DKFZ/CARL.

Large Language Models (LLMs) have demonstrated remarkable performance across various tasks but remain prone to hallucinations. Detecting hallucinations is essential for safety-critical applications, and recent methods leverage attention map properties to this end, though their effectiveness remains limited. In this work, we investigate the spectral features of attention maps by interpreting them as adjacency matrices of graph structures. We propose the LapEigvals method, which utilises the top-k eigenvalues of the Laplacian matrix derived from the attention maps as an input to hallucination detection probes. Empirical evaluations demonstrate that our approach achieves state-of-the-art hallucination detection performance among attention-based methods. Extensive ablation studies further highlight the robustness and generalisation of LapEigvals, paving the way for future advancements in the hallucination detection domain.

Whitening loss offers a theoretical guarantee against feature collapse in self-supervised learning (SSL) with joint embedding architectures. Typically, it involves a hard whitening approach, transforming the embedding and applying loss to the whitened output. In this work, we introduce Spectral Transformation (ST), a framework to modulate the spectrum of embedding and to seek for functions beyond whitening that can avoid dimensional collapse. We show that whitening is a special instance of ST by definition, and our empirical investigations unveil other ST instances capable of preventing collapse. Additionally, we propose a novel ST instance named IterNorm with trace loss (INTL). Theoretical analysis confirms INTL's efficacy in preventing collapse and modulating the spectrum of embedding toward equal-eigenvalues during optimization. Our experiments on ImageNet classification and COCO object detection demonstrate INTL's potential in learning superior representations. The code is available at https://github.com/winci-ai/INTL.

Geospatial raster data, such as that collected by satellite-based imaging systems at different times and spectral bands, hold immense potential for enabling a wide range of high-impact applications. This potential stems from the rich information that is spatially and temporally contextualized across multiple channels and sensing modalities. Recent work has adapted existing self-supervised learning approaches for such geospatial data. However, they fall short of scalable model architectures, leading to inflexibility and computational inefficiencies when faced with an increasing number of channels and modalities. To address these limitations, we introduce Low-rank Efficient Spatial-Spectral Vision Transformer with three key innovations: i) the LESS Attention Block that approximates high-dimensional spatial-spectral attention through Kronecker's product of the low-dimensional spatial and spectral attention components; ii) the Continuous Positional-Channel Embedding Layer that preserves both the continuity and physical characteristics of each spatial-spectral patch; and iii) the Perception Field Mask that exploits local spatial dependencies by constraining attention to neighboring patches. To evaluate the proposed innovations, we construct GFM-Bench, which serves as a comprehensive benchmark for such geospatial raster data. We pretrain LESS ViT using a Hyperspectral Masked Autoencoder framework with integrated positional and channel masking strategies. Experimental results demonstrate that our proposed method achieves competitive performance against state-of-the-art multi-modal geospatial foundation models while outperforming them on cross-satellite generalization tasks with higher computational efficiency. The flexibility and extensibility of our framework make it a promising direction for future geospatial data analysis tasks that involve a wide range of modalities and channels.

Convolutional Neural Networks (CNN) have been successful in processing data signals that are uniformly sampled in the spatial domain (e.g., images). However, most data signals do not natively exist on a grid, and in the process of being sampled onto a uniform physical grid suffer significant aliasing error and information loss. Moreover, signals can exist in different topological structures as, for example, points, lines, surfaces and volumes. It has been challenging to analyze signals with mixed topologies (for example, point cloud with surface mesh). To this end, we develop mathematical formulations for Non-Uniform Fourier Transforms (NUFT) to directly, and optimally, sample nonuniform data signals of different topologies defined on a simplex mesh into the spectral domain with no spatial sampling error. The spectral transform is performed in the Euclidean space, which removes the translation ambiguity from works on the graph spectrum. Our representation has four distinct advantages: (1) the process causes no spatial sampling error during the initial sampling, (2) the generality of this approach provides a unified framework for using CNNs to analyze signals of mixed topologies, (3) it allows us to leverage state-of-the-art backbone CNN architectures for effective learning without having to design a particular architecture for a particular data structure in an ad-hoc fashion, and (4) the representation allows weighted meshes where each element has a different weight (i.e., texture) indicating local properties. We achieve results on par with the state-of-the-art for the 3D shape retrieval task, and a new state-of-the-art for the point cloud to surface reconstruction task.

Let F be a graph, and let B_r(F) be the class of r-uniform Berge-F hypergraphs. In this paper, we establish a relationship between the spectral radius of the adjacency tensor of a uniform hypergraph and its local structure through walks. Based on the relationship, we give a spectral asymptotic bound for B_{r}(C_3)-free linear r-uniform hypergraphs and upper bounds for the spectral radii of B_{r}(K_{2,t})-free or {B_{r}(K_{s,t}),B_{r}(C_{3})}-free linear r-uniform hypergraphs, where C_{3} and K_{s,t} are respectively the triangle and the complete bipartite graph with one part having s vertices and the other part having t vertices. Our work implies an upper bound for the number of edges of {B_{r}(K_{s,t}),B_{r}(C_{3})}-free linear r-uniform hypergraphs and extends some of the existing research on (spectral) extremal problems of hypergraphs.

Faithful visualizations of data residing on manifolds must take the underlying geometry into account when producing a flat planar view of the data. In this paper, we extend the classic stochastic neighbor embedding (SNE) algorithm to data on general Riemannian manifolds. We replace standard Gaussian assumptions with Riemannian diffusion counterparts and propose an efficient approximation that only requires access to calculations of Riemannian distances and volumes. We demonstrate that the approach also allows for mapping data from one manifold to another, e.g. from a high-dimensional sphere to a low-dimensional one.

In this paper, we propose a speed-up approach for subclass discriminant analysis and formulate a novel efficient multi-view solution to it. The speed-up approach is developed based on graph embedding and spectral regression approaches that involve eigendecomposition of the corresponding Laplacian matrix and regression to its eigenvectors. We show that by exploiting the structure of the between-class Laplacian matrix, the eigendecomposition step can be substituted with a much faster process. Furthermore, we formulate a novel criterion for multi-view subclass discriminant analysis and show that an efficient solution for it can be obtained in a similar to the single-view manner. We evaluate the proposed methods on nine single-view and nine multi-view datasets and compare them with related existing approaches. Experimental results show that the proposed solutions achieve competitive performance, often outperforming the existing methods. At the same time, they significantly decrease the training time.

In recent years, large language models (LLMs) have transformed natural language understanding through vast datasets and large-scale parameterization. Inspired by this success, we present SpecCLIP, a foundation model framework that extends LLM-inspired methodologies to stellar spectral analysis. Stellar spectra, akin to structured language, encode rich physical and chemical information about stars. By training foundation models on large-scale spectral datasets, our goal is to learn robust and informative embeddings that support diverse downstream applications. As a proof of concept, SpecCLIP involves pre-training on two spectral types--LAMOST low-resolution and Gaia XP--followed by contrastive alignment using the CLIP (Contrastive Language-Image Pre-training) framework, adapted to associate spectra from different instruments. This alignment is complemented by auxiliary decoders that preserve spectrum-specific information and enable translation (prediction) between spectral types, with the former achieved by maximizing mutual information between embeddings and input spectra. The result is a cross-spectrum framework enabling intrinsic calibration and flexible applications across instruments. We demonstrate that fine-tuning these models on moderate-sized labeled datasets improves adaptability to tasks such as stellar-parameter estimation and chemical-abundance determination. SpecCLIP also enhances the accuracy and precision of parameter estimates benchmarked against external survey data. Additionally, its similarity search and cross-spectrum prediction capabilities offer potential for anomaly detection. Our results suggest that contrastively trained foundation models enriched with spectrum-aware decoders can advance precision stellar spectroscopy.

We present Topological Point Cloud Clustering (TPCC), a new method to cluster points in an arbitrary point cloud based on their contribution to global topological features. TPCC synthesizes desirable features from spectral clustering and topological data analysis and is based on considering the spectral properties of a simplicial complex associated to the considered point cloud. As it is based on considering sparse eigenvector computations, TPCC is similarly easy to interpret and implement as spectral clustering. However, by focusing not just on a single matrix associated to a graph created from the point cloud data, but on a whole set of Hodge-Laplacians associated to an appropriately constructed simplicial complex, we can leverage a far richer set of topological features to characterize the data points within the point cloud and benefit from the relative robustness of topological techniques against noise. We test the performance of TPCC on both synthetic and real-world data and compare it with classical spectral clustering.

The foundation model has recently garnered significant attention due to its potential to revolutionize the field of visual representation learning in a self-supervised manner. While most foundation models are tailored to effectively process RGB images for various visual tasks, there is a noticeable gap in research focused on spectral data, which offers valuable information for scene understanding, especially in remote sensing (RS) applications. To fill this gap, we created for the first time a universal RS foundation model, named SpectralGPT, which is purpose-built to handle spectral RS images using a novel 3D generative pretrained transformer (GPT). Compared to existing foundation models, SpectralGPT 1) accommodates input images with varying sizes, resolutions, time series, and regions in a progressive training fashion, enabling full utilization of extensive RS big data; 2) leverages 3D token generation for spatial-spectral coupling; 3) captures spectrally sequential patterns via multi-target reconstruction; 4) trains on one million spectral RS images, yielding models with over 600 million parameters. Our evaluation highlights significant performance improvements with pretrained SpectralGPT models, signifying substantial potential in advancing spectral RS big data applications within the field of geoscience across four downstream tasks: single/multi-label scene classification, semantic segmentation, and change detection.

This paper introduces a novel method for eigenvalue computation using a distributed cooperative neural network framework. Unlike traditional techniques that face scalability challenges in large systems, our decentralized algorithm enables multiple autonomous agents to collaboratively estimate the smallest eigenvalue of large matrices. Each agent employs a localized neural network, refining its estimates through communication with neighboring agents. Our empirical results confirm the algorithm's convergence towards the true eigenvalue, with estimates clustered closely around the true value. Even in the presence of communication delays or network disruptions, the method demonstrates strong robustness and scalability. Theoretical analysis further validates the accuracy and stability of the proposed approach, while empirical tests highlight its efficiency and precision, surpassing traditional centralized algorithms in large-scale eigenvalue computations.

The paper is a continuation of the study started in Yorzh1. Schrodinger operators on finite compact metric graphs are considered under the assumption that the matching conditions at the graph vertices are of delta type. Either an infinite series of trace formulae (provided that edge potentials are infinitely smooth) or a finite number of such formulae (in the cases of L_1 and C^M edge potentials) are obtained which link together two different quantum graphs under the assumption that their spectra coincide. Applications are given to the problem of recovering matching conditions for a quantum graph based on its spectrum.

We propose a fully spectral, neuro\-symbolic reasoning architecture that leverages Graph Signal Processing (GSP) as the primary computational backbone for integrating symbolic logic and neural inference. Unlike conventional reasoning models that treat spectral graph methods as peripheral components, our approach formulates the entire reasoning pipeline in the graph spectral domain. Logical entities and relationships are encoded as graph signals, processed via learnable spectral filters that control multi-scale information propagation, and mapped into symbolic predicates for rule-based inference. We present a complete mathematical framework for spectral reasoning, including graph Fourier transforms, band-selective attention, and spectral rule grounding. Experiments on benchmark reasoning datasets (ProofWriter, EntailmentBank, bAbI, CLUTRR, and ARC-Challenge) demonstrate improvements in logical consistency, interpretability, and computational efficiency over state\-of\-the\-art neuro\-symbolic models. Our results suggest that GSP provides a mathematically grounded and computationally efficient substrate for robust and interpretable reasoning systems.

We present a novel approach for traffic forecasting in urban traffic scenarios using a combination of spectral graph analysis and deep learning. We predict both the low-level information (future trajectories) as well as the high-level information (road-agent behavior) from the extracted trajectory of each road-agent. Our formulation represents the proximity between the road agents using a weighted dynamic geometric graph (DGG). We use a two-stream graph-LSTM network to perform traffic forecasting using these weighted DGGs. The first stream predicts the spatial coordinates of road-agents, while the second stream predicts whether a road-agent is going to exhibit overspeeding, underspeeding, or neutral behavior by modeling spatial interactions between road-agents. Additionally, we propose a new regularization algorithm based on spectral clustering to reduce the error margin in long-term prediction (3-5 seconds) and improve the accuracy of the predicted trajectories. Moreover, we prove a theoretical upper bound on the regularized prediction error. We evaluate our approach on the Argoverse, Lyft, Apolloscape, and NGSIM datasets and highlight the benefits over prior trajectory prediction methods. In practice, our approach reduces the average prediction error by approximately 75% over prior algorithms and achieves a weighted average accuracy of 91.2% for behavior prediction. Additionally, our spectral regularization improves long-term prediction by up to 70%.

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 .

Inference-time scaling offers a versatile paradigm for aligning visual generative models with downstream objectives without parameter updates. However, existing approaches that optimize the high-dimensional initial noise suffer from severe inefficiency, as many search directions exert negligible influence on the final generation. We show that this inefficiency is closely related to a spectral bias in generative dynamics: model sensitivity to initial perturbations diminishes rapidly as frequency increases. Building on this insight, we propose Spectral Evolution Search (SES), a plug-and-play framework for initial noise optimization that executes gradient-free evolutionary search within a low-frequency subspace. Theoretically, we derive the Spectral Scaling Prediction from perturbation propagation dynamics, which explains the systematic differences in the impact of perturbations across frequencies. Extensive experiments demonstrate that SES significantly advances the Pareto frontier of generation quality versus computational cost, consistently outperforming strong baselines under equivalent budgets.

Diagnosing deep neural networks (DNNs) through the eigenspectrum of weight matrices has been an active area of research in recent years. At a high level, eigenspectrum analysis of DNNs involves measuring the heavytailness of the empirical spectral densities (ESD) of weight matrices. It provides insight into how well a model is trained and can guide decisions on assigning better layer-wise training hyperparameters. In this paper, we address a challenge associated with such eigenspectrum methods: the impact of the aspect ratio of weight matrices on estimated heavytailness metrics. We demonstrate that matrices of varying sizes (and aspect ratios) introduce a non-negligible bias in estimating heavytailness metrics, leading to inaccurate model diagnosis and layer-wise hyperparameter assignment. To overcome this challenge, we propose FARMS (Fixed-Aspect-Ratio Matrix Subsampling), a method that normalizes the weight matrices by subsampling submatrices with a fixed aspect ratio. Instead of measuring the heavytailness of the original ESD, we measure the average ESD of these subsampled submatrices. We show that measuring the heavytailness of these submatrices with the fixed aspect ratio can effectively mitigate the aspect ratio bias. We validate our approach across various optimization techniques and application domains that involve eigenspectrum analysis of weights, including image classification in computer vision (CV) models, scientific machine learning (SciML) model training, and large language model (LLM) pruning. Our results show that despite its simplicity, FARMS uniformly improves the accuracy of eigenspectrum analysis while enabling more effective layer-wise hyperparameter assignment in these application domains. In one of the LLM pruning experiments, FARMS reduces the perplexity of the LLaMA-7B model by 17.3% when compared with the state-of-the-art method.

Spectral bias is an important observation of neural network training, stating that the network will learn a low frequency representation of the target function before converging to higher frequency components. This property is interesting due to its link to good generalization in over-parameterized networks. However, in low dimensional settings, a severe spectral bias occurs that obstructs convergence to high frequency components entirely. In order to overcome this limitation, one can encode the inputs using a high frequency sinusoidal encoding. Previous works attempted to explain this phenomenon using Neural Tangent Kernel (NTK) and Fourier analysis. However, NTK does not capture real network dynamics, and Fourier analysis only offers a global perspective on the network properties that induce this bias. In this paper, we provide a novel approach towards understanding spectral bias by directly studying ReLU MLP training dynamics. Specifically, we focus on the connection between the computations of ReLU networks (activation regions), and the speed of gradient descent convergence. We study these dynamics in relation to the spatial information of the signal to understand how they influence spectral bias. We then use this formulation to study the severity of spectral bias in low dimensional settings, and how positional encoding overcomes this.

Time-domain surveys such as the Zwicky Transient Facility (ZTF) have opened a new frontier in the discovery and characterization of transients. While photometric light curves provide broad temporal coverage, spectroscopic observations remain crucial for physical interpretation and source classification. However, existing spectral analysis methods -- often reliant on template fitting or parametric models -- are limited in their ability to capture the complex and evolving spectra characteristic of such sources, which are sometimes only available at low resolution. In this work, we introduce SpectraNet, a deep convolutional neural network designed to learn robust representations of optical spectra from transients. Our model combines multi-scale convolution kernels and multi-scale pooling to extract features from preprocessed spectra in a hierarchical and interpretable manner. We train and validate SpectraNet on low-resolution time-series spectra obtained from the Spectral Energy Distribution Machine (SEDM) and other instruments, demonstrating state-of-the-art performance in classification. Furthermore, in redshift prediction tasks, SpectraNet achieves a root mean squared relative redshift error of 0.02, highlighting its effectiveness in precise regression tasks as well.

Smoke segmentation is critical for wildfire management and industrial safety applications. Traditional visible-light-based methods face limitations due to insufficient spectral information, particularly struggling with cloud interference and semi-transparent smoke regions. To address these challenges, we introduce hyperspectral imaging for smoke segmentation and present the first hyperspectral smoke segmentation dataset (HSSDataset) with carefully annotated samples collected from over 18,000 frames across 20 real-world scenarios using a Many-to-One annotations protocol. However, different spectral bands exhibit varying discriminative capabilities across spatial regions, necessitating adaptive band weighting strategies. We decompose this into three technical challenges: spectral interaction contamination, limited spectral pattern modeling, and complex weighting router problems. We propose a mixture of prototypes (MoP) network with: (1) Band split for spectral isolation, (2) Prototype-based spectral representation for diverse patterns, and (3) Dual-level router for adaptive spatial-aware band weighting. We further construct a multispectral dataset (MSSDataset) with RGB-infrared images. Extensive experiments validate superior performance across both hyperspectral and multispectral modalities, establishing a new paradigm for spectral-based smoke segmentation.

We present a geometric framework for filtered approximate nearest neighbor (ANN) search. Filtering a proximity graph by a metadata predicate produces a subgraph, a fiber, whose connectivity and geometry can differ sharply from the full graph. Using local signals, we propose a two-phase search algorithm that combines full-graph exploration with filtered-neighbor descent when the local geometry is favorable. These signals also classify search failures into three regimes: topological cuts, geometric folds, and genuine basins. A key observation is that all three share a common resolution: restarting the search in a fiber-present cluster near the query. To support this, we introduce a lightweight anchor structure that identifies such regions and restarts the search accordingly. We show empirically that the method outperforms FAISS HNSW on filtered search and the three failure regimes separate cleanly and shift predictably with filter selectivity.

In this paper, we study solution operators of physical field equations on geometric meshes from a function-space perspective. We reveal that Hodge orthogonality fundamentally resolves spectral interference by isolating unlearnable topological degrees of freedom from learnable geometric dynamics, enabling an additive approximation confined to structure-preserving subspaces. Building on Hodge theory and operator splitting, we derive a principled operator-level decomposition. The result is a Hybrid Eulerian-Lagrangian architecture with an algebraic-level inductive bias we call Hodge Spectral Duality (HSD). In our framework, we use discrete differential forms to capture topology-dominated components and an orthogonal auxiliary ambient space to represent complex local dynamics. Our method achieves superior accuracy and efficiency on geometric graphs with enhanced fidelity to physical invariants. Our code is available at https://github.com/ContinuumCoder/Hodge-Spectral-Duality

Large language models and deep neural networks achieve strong performance but suffer from reliability issues and high computational cost. This thesis proposes a unified framework based on spectral geometry and random matrix theory to address both problems by analyzing the eigenvalue structure of hidden activations. The first contribution, EigenTrack, is a real-time method for detecting hallucinations and out-of-distribution behavior in language and vision-language models using spectral features and their temporal dynamics. The second contribution, RMT-KD, is a principled compression method that identifies informative spectral components and applies iterative knowledge distillation to produce compact and efficient models while preserving accuracy. Together, these results show that spectral statistics provide interpretable and robust signals for monitoring uncertainty and guiding compression in large-scale neural networks.

Identifying a small molecule from its mass spectrum is the primary open problem in computational metabolomics. This is typically cast as information retrieval: an unknown spectrum is matched against spectra predicted computationally from a large database of chemical structures. However, current approaches to spectrum prediction model the output space in ways that force a tradeoff between capturing high resolution mass information and tractable learning. We resolve this tradeoff by casting spectrum prediction as a mapping from an input molecular graph to a probability distribution over molecular formulas. We discover that a large corpus of mass spectra can be closely approximated using a fixed vocabulary constituting only 2% of all observed formulas. This enables efficient spectrum prediction using an architecture similar to graph classification - GrAFF-MS - achieving significantly lower prediction error and orders-of-magnitude faster runtime than state-of-the-art methods.

Molecular structure elucidation from spectra is a foundational problem in chemistry, with profound implications for compound identification, synthesis, and drug development. Traditional methods rely heavily on expert interpretation and lack scalability. Pioneering machine learning methods have introduced retrieval-based strategies, but their reliance on finite libraries limits generalization to novel molecules. Generative models offer a promising alternative, yet most adopt autoregressive SMILES-based architectures that overlook 3D geometry and struggle to integrate diverse spectral modalities. In this work, we present DiffSpectra, a generative framework that directly infers both 2D and 3D molecular structures from multi-modal spectral data using diffusion models. DiffSpectra formulates structure elucidation as a conditional generation process. Its denoising network is parameterized by Diffusion Molecule Transformer, an SE(3)-equivariant architecture that integrates topological and geometric information. Conditioning is provided by SpecFormer, a transformer-based spectral encoder that captures intra- and inter-spectral dependencies from multi-modal spectra. Extensive experiments demonstrate that DiffSpectra achieves high accuracy in structure elucidation, recovering exact structures with 16.01% top-1 accuracy and 96.86% top-20 accuracy through sampling. The model benefits significantly from 3D geometric modeling, SpecFormer pre-training, and multi-modal conditioning. These results highlight the effectiveness of spectrum-conditioned diffusion modeling in addressing the challenge of molecular structure elucidation. To our knowledge, DiffSpectra is the first framework to unify multi-modal spectral reasoning and joint 2D/3D generative modeling for de novo molecular structure elucidation.

The asymptotically precise estimation of the generalization of kernel methods has recently received attention due to the parallels between neural networks and their associated kernels. However, prior works derive such estimates for training by kernel ridge regression (KRR), whereas neural networks are typically trained with gradient descent (GD). In the present work, we consider the training of kernels with a family of spectral algorithms specified by profile h(lambda), and including KRR and GD as special cases. Then, we derive the generalization error as a functional of learning profile h(lambda) for two data models: high-dimensional Gaussian and low-dimensional translation-invariant model. Under power-law assumptions on the spectrum of the kernel and target, we use our framework to (i) give full loss asymptotics for both noisy and noiseless observations (ii) show that the loss localizes on certain spectral scales, giving a new perspective on the KRR saturation phenomenon (iii) conjecture, and demonstrate for the considered data models, the universality of the loss w.r.t. non-spectral details of the problem, but only in case of noisy observation.

Single hyperspectral image super-resolution (single-HSI-SR) aims to restore a high-resolution hyperspectral image from a low-resolution observation. However, the prevailing CNN-based approaches have shown limitations in building long-range dependencies and capturing interaction information between spectral features. This results in inadequate utilization of spectral information and artifacts after upsampling. To address this issue, we propose ESSAformer, an ESSA attention-embedded Transformer network for single-HSI-SR with an iterative refining structure. Specifically, we first introduce a robust and spectral-friendly similarity metric, \ie, the spectral correlation coefficient of the spectrum (SCC), to replace the original attention matrix and incorporates inductive biases into the model to facilitate training. Built upon it, we further utilize the kernelizable attention technique with theoretical support to form a novel efficient SCC-kernel-based self-attention (ESSA) and reduce attention computation to linear complexity. ESSA enlarges the receptive field for features after upsampling without bringing much computation and allows the model to effectively utilize spatial-spectral information from different scales, resulting in the generation of more natural high-resolution images. Without the need for pretraining on large-scale datasets, our experiments demonstrate ESSA's effectiveness in both visual quality and quantitative results.

This paper studies sequence modeling for prediction tasks with long range dependencies. We propose a new formulation for state space models (SSMs) based on learning linear dynamical systems with the spectral filtering algorithm (Hazan et al. (2017)). This gives rise to a novel sequence prediction architecture we call a spectral state space model. Spectral state space models have two primary advantages. First, they have provable robustness properties as their performance depends on neither the spectrum of the underlying dynamics nor the dimensionality of the problem. Second, these models are constructed with fixed convolutional filters that do not require learning while still outperforming SSMs in both theory and practice. The resulting models are evaluated on synthetic dynamical systems and long-range prediction tasks of various modalities. These evaluations support the theoretical benefits of spectral filtering for tasks requiring very long range memory.

Graph Neural Networks (GNNs) are popular models for machine learning on graphs that typically follow the message-passing paradigm, whereby the feature of a node is updated recursively upon aggregating information over its neighbors. While exchanging messages over the input graph endows GNNs with a strong inductive bias, it can also make GNNs susceptible to over-squashing, thereby preventing them from capturing long-range interactions in the given graph. To rectify this issue, graph rewiring techniques have been proposed as a means of improving information flow by altering the graph connectivity. In this work, we identify three desiderata for graph-rewiring: (i) reduce over-squashing, (ii) respect the locality of the graph, and (iii) preserve the sparsity of the graph. We highlight fundamental trade-offs that occur between spatial and spectral rewiring techniques; while the former often satisfy (i) and (ii) but not (iii), the latter generally satisfy (i) and (iii) at the expense of (ii). We propose a novel rewiring framework that satisfies all of (i)--(iii) through a locality-aware sequence of rewiring operations. We then discuss a specific instance of such rewiring framework and validate its effectiveness on several real-world benchmarks, showing that it either matches or significantly outperforms existing rewiring approaches.

Spectral analysis provides one of the most effective paradigms for information-preserving dimensionality reduction, as simple descriptions of naturally occurring signals are often obtained via few terms of periodic basis functions. In this work, we study deep neural networks designed to harness the structure in frequency domain for efficient learning of long-range correlations in space or time: frequency-domain models (FDMs). Existing FDMs are based on complex-valued transforms i.e. Fourier Transforms (FT), and layers that perform computation on the spectrum and input data separately. This design introduces considerable computational overhead: for each layer, a forward and inverse FT. Instead, this work introduces a blueprint for frequency domain learning through a single transform: transform once (T1). To enable efficient, direct learning in the frequency domain we derive a variance-preserving weight initialization scheme and investigate methods for frequency selection in reduced-order FDMs. Our results noticeably streamline the design process of FDMs, pruning redundant transforms, and leading to speedups of 3x to 10x that increase with data resolution and model size. We perform extensive experiments on learning the solution operator of spatio-temporal dynamics, including incompressible Navier-Stokes, turbulent flows around airfoils and high-resolution video of smoke. T1 models improve on the test performance of FDMs while requiring significantly less computation (5 hours instead of 32 for our large-scale experiment), with over 20% reduction in average predictive error across tasks.

We present Manifold Diffusion Fields (MDF), an approach to learn generative models of continuous functions defined over Riemannian manifolds. Leveraging insights from spectral geometry analysis, we define an intrinsic coordinate system on the manifold via the eigen-functions of the Laplace-Beltrami Operator. MDF represents functions using an explicit parametrization formed by a set of multiple input-output pairs. Our approach allows to sample continuous functions on manifolds and is invariant with respect to rigid and isometric transformations of the manifold. Empirical results on several datasets and manifolds show that MDF can capture distributions of such functions with better diversity and fidelity than previous approaches.

Thompson Sampling (TS) has attracted a lot of interest due to its good empirical performance, in particular in the computational advertising. Though successful, the tools for its performance analysis appeared only recently. In this paper, we describe and analyze SpectralTS algorithm for a bandit problem, where the payoffs of the choices are smooth given an underlying graph. In this setting, each choice is a node of a graph and the expected payoffs of the neighboring nodes are assumed to be similar. Although the setting has application both in recommender systems and advertising, the traditional algorithms would scale poorly with the number of choices. For that purpose we consider an effective dimension d, which is small in real-world graphs. We deliver the analysis showing that the regret of SpectralTS scales as d*sqrt(T ln N) with high probability, where T is the time horizon and N is the number of choices. Since a d*sqrt(T ln N) regret is comparable to the known results, SpectralTS offers a computationally more efficient alternative. We also show that our algorithm is competitive on both synthetic and real-world data.

Deep models have achieved impressive progress in solving partial differential equations (PDEs). A burgeoning paradigm is learning neural operators to approximate the input-output mappings of PDEs. While previous deep models have explored the multiscale architectures and various operator designs, they are limited to learning the operators as a whole in the coordinate space. In real physical science problems, PDEs are complex coupled equations with numerical solvers relying on discretization into high-dimensional coordinate space, which cannot be precisely approximated by a single operator nor efficiently learned due to the curse of dimensionality. We present Latent Spectral Models (LSM) toward an efficient and precise solver for high-dimensional PDEs. Going beyond the coordinate space, LSM enables an attention-based hierarchical projection network to reduce the high-dimensional data into a compact latent space in linear time. Inspired by classical spectral methods in numerical analysis, we design a neural spectral block to solve PDEs in the latent space that approximates complex input-output mappings via learning multiple basis operators, enjoying nice theoretical guarantees for convergence and approximation. Experimentally, LSM achieves consistent state-of-the-art and yields a relative gain of 11.5% averaged on seven benchmarks covering both solid and fluid physics. Code is available at https://github.com/thuml/Latent-Spectral-Models.

The analysis of the spectral features of a Toeplitz matrix-sequence left{T_{n}(f)right}_{ninmathbb N}, generated by a symbol fin L^1([-π,π]), real-valued almost everywhere (a.e.), has been provided in great detail in the last century, as well as the study of the conditioning, when f is nonnegative a.e. Here we consider a novel type of problem arising in the numerical approximation of distributed-order fractional differential equations (FDEs), where the matrices under consideration take the form \[ T_{n}=c_0T_{n}(f_0)+c_{1} h^h T_{n}(f_{1})+c_{2} h^{2h} T_{n}(f_{2})+\cdots+c_{n-1} h^{(n-1)h}T_{n}(f_{n-1}), \] c_0,c_{1},ldots, c_{n-1} in [c_*,c^*], c^*ge c_*>0, independent of n, h=1{n}, f_jsim g_j, g_j=|θ|^{2-jh}, j=0,ldots,n-1. Since the resulting generating function depends on n, the standard theory cannot be applied and the analysis has to be performed using new ideas. Few selected numerical experiments are presented, also in connection with matrices that come from distributed-order FDE problems, and the adherence with the theoretical analysis is discussed together with open questions and future investigations.

We show the existence of a Locality-Sensitive Hashing (LSH) family for the angular distance that yields an approximate Near Neighbor Search algorithm with the asymptotically optimal running time exponent. Unlike earlier algorithms with this property (e.g., Spherical LSH [Andoni, Indyk, Nguyen, Razenshteyn 2014], [Andoni, Razenshteyn 2015]), our algorithm is also practical, improving upon the well-studied hyperplane LSH [Charikar, 2002] in practice. We also introduce a multiprobe version of this algorithm, and conduct experimental evaluation on real and synthetic data sets. We complement the above positive results with a fine-grained lower bound for the quality of any LSH family for angular distance. Our lower bound implies that the above LSH family exhibits a trade-off between evaluation time and quality that is close to optimal for a natural class of LSH functions.

Hyperspectral image classification remains a challenging task due to the high dimensionality of spectral data, significant inter-band redundancy, and the limited availability of annotated samples. While recent transformer-based models have improved the global modeling of spectral-spatial dependencies, their scalability and adaptability under label-scarce conditions remain limited. In this work, we propose LoLA-SpecViT(Low-rank adaptation Local Attention Spectral Vision Transformer), a lightweight spectral vision transformer that addresses these limitations through a parameter-efficient architecture tailored to the unique characteristics of hyperspectral imagery. Our model combines a 3D convolutional spectral front-end with local window-based self-attention, enhancing both spectral feature extraction and spatial consistency while reducing computational complexity. To further improve adaptability, we integrate low-rank adaptation (LoRA) into attention and projection layers, enabling fine-tuning with over 80\% fewer trainable parameters. A novel cyclical learning rate scheduler modulates LoRA adaptation strength during training, improving convergence and generalisation. Extensive experiments on three benchmark datasets WHU-Hi LongKou, WHU-Hi HongHu, and Salinas demonstrate that LoLA-SpecViT consistently outperforms state-of-the-art baselines, achieving up to 99.91\% accuracy with substantially fewer parameters and enhanced robustness under low-label regimes. The proposed framework provides a scalable and generalizable solution for real-world HSI applications in agriculture, environmental monitoring, and remote sensing analytics. Our code is available in the following https://github.com/FadiZidiDz/LoLA-SpecViT{GitHub Repository}.

We study differentially private (DP) algorithms for recovering clusters in well-clustered graphs, which are graphs whose vertex set can be partitioned into a small number of sets, each inducing a subgraph of high inner conductance and small outer conductance. Such graphs have widespread application as a benchmark in the theoretical analysis of spectral clustering. We provide an efficient (epsilon,delta)-DP algorithm tailored specifically for such graphs. Our algorithm draws inspiration from the recent work of Chen et al., who developed DP algorithms for recovery of stochastic block models in cases where the graph comprises exactly two nearly-balanced clusters. Our algorithm works for well-clustered graphs with k nearly-balanced clusters, and the misclassification ratio almost matches the one of the best-known non-private algorithms. We conduct experimental evaluations on datasets with known ground truth clusters to substantiate the prowess of our algorithm. We also show that any (pure) epsilon-DP algorithm would result in substantial error.

Despite the recent advances in the field of computational Schr\"odinger Bridges (SB), most existing SB solvers are still heavy-weighted and require complex optimization of several neural networks. It turns out that there is no principal solver which plays the role of simple-yet-effective baseline for SB just like, e.g., k-means method in clustering, logistic regression in classification or Sinkhorn algorithm in discrete optimal transport. We address this issue and propose a novel fast and simple SB solver. Our development is a smart combination of two ideas which recently appeared in the field: (a) parameterization of the Schr\"odinger potentials with sum-exp quadratic functions and (b) viewing the log-Schr\"odinger potentials as the energy functions. We show that combined together these ideas yield a lightweight, simulation-free and theoretically justified SB solver with a simple straightforward optimization objective. As a result, it allows solving SB in moderate dimensions in a matter of minutes on CPU without a painful hyperparameter selection. Our light solver resembles the Gaussian mixture model which is widely used for density estimation. Inspired by this similarity, we also prove an important theoretical result showing that our light solver is a universal approximator of SBs. Furthemore, we conduct the analysis of the generalization error of our light solver. The code for our solver can be found at https://github.com/ngushchin/LightSB

Addressing the critical theme of recycling electronic waste (E-waste), this contribution is dedicated to developing advanced automated data processing pipelines as a basis for decision-making and process control. Aligning with the broader goals of the circular economy and the United Nations (UN) Sustainable Development Goals (SDG), our work leverages non-invasive analysis methods utilizing RGB and hyperspectral imaging data to provide both quantitative and qualitative insights into the E-waste stream composition for optimizing recycling efficiency. In this paper, we introduce 'PCB-Vision'; a pioneering RGB-hyperspectral printed circuit board (PCB) benchmark dataset, comprising 53 RGB images of high spatial resolution paired with their corresponding high spectral resolution hyperspectral data cubes in the visible and near-infrared (VNIR) range. Grounded in open science principles, our dataset provides a comprehensive resource for researchers through high-quality ground truths, focusing on three primary PCB components: integrated circuits (IC), capacitors, and connectors. We provide extensive statistical investigations on the proposed dataset together with the performance of several state-of-the-art (SOTA) models, including U-Net, Attention U-Net, Residual U-Net, LinkNet, and DeepLabv3+. By openly sharing this multi-scene benchmark dataset along with the baseline codes, we hope to foster transparent, traceable, and comparable developments of advanced data processing across various scientific communities, including, but not limited to, computer vision and remote sensing. Emphasizing our commitment to supporting a collaborative and inclusive scientific community, all materials, including code, data, ground truth, and masks, will be accessible at https://github.com/hifexplo/PCBVision.

We present the Evolving Graph Fourier Transform (EFT), the first invertible spectral transform that captures evolving representations on temporal graphs. We motivate our work by the inadequacy of existing methods for capturing the evolving graph spectra, which are also computationally expensive due to the temporal aspect along with the graph vertex domain. We view the problem as an optimization over the Laplacian of the continuous time dynamic graph. Additionally, we propose pseudo-spectrum relaxations that decompose the transformation process, making it highly computationally efficient. The EFT method adeptly captures the evolving graph's structural and positional properties, making it effective for downstream tasks on evolving graphs. Hence, as a reference implementation, we develop a simple neural model induced with EFT for capturing evolving graph spectra. We empirically validate our theoretical findings on a number of large-scale and standard temporal graph benchmarks and demonstrate that our model achieves state-of-the-art performance.

t-distributed Stochastic Neighborhood Embedding (t-SNE) is a method for dimensionality reduction and visualization that has become widely popular in recent years. Efficient implementations of t-SNE are available, but they scale poorly to datasets with hundreds of thousands to millions of high dimensional data-points. We present Fast Fourier Transform-accelerated Interpolation-based t-SNE (FIt-SNE), which dramatically accelerates the computation of t-SNE. The most time-consuming step of t-SNE is a convolution that we accelerate by interpolating onto an equispaced grid and subsequently using the fast Fourier transform to perform the convolution. We also optimize the computation of input similarities in high dimensions using multi-threaded approximate nearest neighbors. We further present a modification to t-SNE called "late exaggeration," which allows for easier identification of clusters in t-SNE embeddings. Finally, for datasets that cannot be loaded into the memory, we present out-of-core randomized principal component analysis (oocPCA), so that the top principal components of a dataset can be computed without ever fully loading the matrix, hence allowing for t-SNE of large datasets to be computed on resource-limited machines.

In high dimension, low sample size (HDLSS) settings, classifiers based on Euclidean distances like the nearest neighbor classifier and the average distance classifier perform quite poorly if differences between locations of the underlying populations get masked by scale differences. To rectify this problem, several modifications of these classifiers have been proposed in the literature. However, existing methods are confined to location and scale differences only, and often fail to discriminate among populations differing outside of the first two moments. In this article, we propose some simple transformations of these classifiers resulting into improved performance even when the underlying populations have the same location and scale. We further propose a generalization of these classifiers based on the idea of grouping of variables. The high-dimensional behavior of the proposed classifiers is studied theoretically. Numerical experiments with a variety of simulated examples as well as an extensive analysis of real data sets exhibit advantages of the proposed methods.

Spectra are a prevalent yet highly information-dense form of scientific imagery, presenting substantial challenges to multimodal large language models (MLLMs) due to their unstructured and domain-specific characteristics. Here we introduce SpecVQA, a professional scientific-image benchmark for evaluating multimodal models on scientific spectral understanding, covering 7 representative spectrum types with expert-annotated question-answer pairs. The aim comprises two aspects: spectra scientific QA evaluation and corresponding underlying task evaluation. SpecVQA contains 620 figures and 3100 QA pairs curated from peer-reviewed literature, targeting both direct information extraction and domain-specific reasoning. To effectively reduce token length while preserving essential curve characteristics, we propose a spectral data sampling and interpolation reconstruction approach. Ablation studies further confirm that the approach achieves substantial performance improvements on the proposed benchmark. We test the capability of prominent MLLMs in scientific spectral understanding on our benchmark and present a leaderboard. This work represents an essential step toward enhancing spectral understanding in multimodal large models and suggests promising directions for extending visual-language models to broader scientific research and data analysis.

We study the emergence of multi-step reasoning in deep Transformer language models through a geometric and statistical-physics lens. Treating the hidden-state trajectory as a flow on an implicit Riemannian manifold, we analyze the layerwise covariance spectrum of activations, where C^{(ell)}=E[h^{(ell)}h^{(ell)top}], and track deviations from a random-matrix bulk. Across model scales (1.5B--30B), we observe a sharp reduction in effective dimensionality consistent with a phase transition: an order parameter based on sparsity/localization, Ω(h)=1-|h|_1/(d|h|_2), exhibits a discontinuity near a critical normalized depth γ_capprox 0.42 in sufficiently large models. We formalize the forward pass as a discrete coarse-graining map and relate the appearance of stable "concept basins" to fixed points of this renormalization-like dynamics. The resulting low-entropy regime is characterized by a spectral tail collapse and by the formation of transient, reusable object-like structures in representation space, which we call Transient Class Objects (TCOs). We provide theoretical conditions connecting logical separability to spectral decay and validate the predicted signatures with layerwise probes on multiple open-weight model families.

Across many scientific fields, measurements often represent the number of times an event occurs. For example, a document can be represented by word occurrence counts, neural activity by spike counts per time window, or online communication by daily email counts. These measurements yield high-dimensional count data that often approximate a Poisson distribution, frequently with low rates that produce substantial sparsity and complicate downstream analysis. A useful approach is to embed the data into a low-dimensional space that preserves meaningful structure, commonly termed dimensionality reduction. Yet existing dimensionality reduction methods, including both linear (e.g., PCA) and nonlinear approaches (e.g., t-SNE), often assume continuous Euclidean geometry, thereby misaligning with the discrete, sparse nature of low-rate count data. Here, we propose p-SNE (Poisson Stochastic Neighbor Embedding), a nonlinear neighbor embedding method designed around the Poisson structure of count data, using KL divergence between Poisson distributions to measure pairwise dissimilarity and Hellinger distance to optimize the embedding. We test p-SNE on synthetic Poisson data and demonstrate its ability to recover meaningful structure in real-world count datasets, including weekday patterns in email communication, research area clusters in OpenReview papers, and temporal drift and stimulus gradients in neural spike recordings.

Polynomial filters, a kind of Graph Neural Networks, typically use a predetermined polynomial basis and learn the coefficients from the training data. It has been observed that the effectiveness of the model is highly dependent on the property of the polynomial basis. Consequently, two natural and fundamental questions arise: Can we learn a suitable polynomial basis from the training data? Can we determine the optimal polynomial basis for a given graph and node features? In this paper, we propose two spectral GNN models that provide positive answers to the questions posed above. First, inspired by Favard's Theorem, we propose the FavardGNN model, which learns a polynomial basis from the space of all possible orthonormal bases. Second, we examine the supposedly unsolvable definition of optimal polynomial basis from Wang & Zhang (2022) and propose a simple model, OptBasisGNN, which computes the optimal basis for a given graph structure and graph signal. Extensive experiments are conducted to demonstrate the effectiveness of our proposed models.

Drawing motivation from the manifold hypothesis, which posits that most high-dimensional data lies on or near low-dimensional manifolds, we apply manifold learning to the space of neural networks. We learn manifolds where datapoints are neural networks by introducing a distance between the hidden layer representations of the neural networks. These distances are then fed to the non-linear dimensionality reduction algorithm PHATE to create a manifold of neural networks. We characterize this manifold using features of the representation, including class separation, hierarchical cluster structure, spectral entropy, and topological structure. Our analysis reveals that high-performing networks cluster together in the manifold, displaying consistent embedding patterns across all these features. Finally, we demonstrate the utility of this approach for guiding hyperparameter optimization and neural architecture search by sampling from the manifold.

In this paper we propose a new approach to detect clusters in undirected graphs with attributed vertices. We incorporate structural and attribute similarities between the vertices in an augmented graph by creating additional vertices and edges as proposed in [1, 2]. The augmented graph is then embedded in a Euclidean space associated to its Laplacian and we cluster vertices via a modified K-means algorithm, using a new vector-valued distance in the embedding space. Main novelty of our method, which can be classified as an early fusion method, i.e., a method in which additional information on vertices are fused to the structure information before applying clustering, is the interpretation of attributes as new realizations of graph vertices, which can be dealt with as coordinate vectors in a related Euclidean space. This allows us to extend a scalable generalized spectral clustering procedure which substitutes graph Laplacian eigenvectors with some vectors, named algebraically smooth vectors, obtained by a linear-time complexity Algebraic MultiGrid (AMG) method. We discuss the performance of our proposed clustering method by comparison with recent literature approaches and public available results. Extensive experiments on different types of synthetic datasets and real-world attributed graphs show that our new algorithm, embedding attributes information in the clustering, outperforms structure-only-based methods, when the attributed network has an ambiguous structure. Furthermore, our new method largely outperforms the method which originally proposed the graph augmentation, showing that our embedding strategy and vector-valued distance are very effective in taking advantages from the augmented-graph representation.

Designing effective positional encodings for graphs is key to building powerful graph transformers and enhancing message-passing graph neural networks. Although widespread, using Laplacian eigenvectors as positional encodings faces two fundamental challenges: (1) Non-uniqueness: there are many different eigendecompositions of the same Laplacian, and (2) Instability: small perturbations to the Laplacian could result in completely different eigenspaces, leading to unpredictable changes in positional encoding. Despite many attempts to address non-uniqueness, most methods overlook stability, leading to poor generalization on unseen graph structures. We identify the cause of instability to be a "hard partition" of eigenspaces. Hence, we introduce Stable and Expressive Positional Encodings (SPE), an architecture for processing eigenvectors that uses eigenvalues to "softly partition" eigenspaces. SPE is the first architecture that is (1) provably stable, and (2) universally expressive for basis invariant functions whilst respecting all symmetries of eigenvectors. Besides guaranteed stability, we prove that SPE is at least as expressive as existing methods, and highly capable of counting graph structures. Finally, we evaluate the effectiveness of our method on molecular property prediction, and out-of-distribution generalization tasks, finding improved generalization compared to existing positional encoding methods.

Dynamical systems provide a comprehensive way to study complex and changing behaviors across various sciences. Many modern systems are too complicated to analyze directly or we do not have access to models, driving significant interest in learning methods. Koopman operators have emerged as a dominant approach because they allow the study of nonlinear dynamics using linear techniques by solving an infinite-dimensional spectral problem. However, current algorithms face challenges such as lack of convergence, hindering practical progress. This paper addresses a fundamental open question: When can we robustly learn the spectral properties of Koopman operators from trajectory data of dynamical systems, and when can we not? Understanding these boundaries is crucial for analysis, applications, and designing algorithms. We establish a foundational approach that combines computational analysis and ergodic theory, revealing the first fundamental barriers -- universal for any algorithm -- associated with system geometry and complexity, regardless of data quality and quantity. For instance, we demonstrate well-behaved smooth dynamical systems on tori where non-trivial eigenfunctions of the Koopman operator cannot be determined by any sequence of (even randomized) algorithms, even with unlimited training data. Additionally, we identify when learning is possible and introduce optimal algorithms with verification that overcome issues in standard methods. These results pave the way for a sharp classification theory of data-driven dynamical systems based on how many limits are needed to solve a problem. These limits characterize all previous methods, presenting a unified view. Our framework systematically determines when and how Koopman spectral properties can be learned.

While spectral-based optimizers like Muon operate directly on the spectrum of updates, standard adaptive methods such as AdamW do not account for the global spectral structure of weights and gradients, leaving them vulnerable to two empirical issues in large language model (LLM) training: (i) the optimizer updates can have large spectral norms, potentially destabilizing training and degrading generalization; (ii) stochastic gradient noise can exhibit sparse spectral spikes, with a few dominant singular values much larger than the rest. We propose SPECTRA, a general framework addressing these by (i) post-spectral clipping of updates to enforce spectral-norm constraints; (ii) optional pre-spectral clipping of gradients to suppress spectral noise spikes. We prove that post-clipping constitutes a Composite Frank-Wolfe method with spectral-norm constraints and weight regularization, recovering Frobenius and ell_{infty}-norm regularization with SGD-based and sign-based methods. We further analyze how pre-clipping mitigates sparse spectral spikes. We propose efficient soft spectral clipping via Newton-Schulz iterations, avoiding expensive SVD. Experiments on LLM pretraining show SPECTRA uniformly improves validation loss for various optimizers, including AdamW, Signum, and AdEMAMix, with the best-performing variants achieving state-of-the-art results. Models trained with SPECTRA exhibit smaller weight norms, confirming the link between spectral clipping and regularization.

With the advent of new spectroscopic surveys from ground and space, observing up to hundreds of millions of galaxies, spectra classification will become overwhelming for standard analysis techniques. To prepare for this challenge, we introduce a family of deep learning tools to classify features in one-dimensional spectra. As the first application of these Galaxy Spectra neural Networks (GaSNets), we focus on tools specialized at identifying emission lines from strongly lensed star-forming galaxies in the eBOSS spectra. We first discuss the training and testing of these networks and define a threshold probability, PL, of 95% for the high quality event detection. Then, using a previous set of spectroscopically selected strong lenses from eBOSS, confirmed with HST, we estimate a completeness of ~80% as the fraction of lenses recovered above the adopted PL. We finally apply the GaSNets to ~1.3M spectra to collect a first list of ~430 new high quality candidates identified with deep learning applied to spectroscopy and visually graded as highly probable real events. A preliminary check against ground-based observations tentatively shows that this sample has a confirmation rate of 38%, in line with previous samples selected with standard (no deep learning) classification tools and follow-up by Hubble Space Telescope. This first test shows that machine learning can be efficiently extended to feature recognition in the wavelength space, which will be crucial for future surveys like 4MOST, DESI, Euclid, and the Chinese Space Station Telescope (CSST).

Given a small set of labeled data and a large set of unlabeled data, semi-supervised learning (SSL) attempts to leverage the location of the unlabeled datapoints in order to create a better classifier than could be obtained from supervised methods applied to the labeled training set alone. Effective SSL imposes structural assumptions on the data, e.g. that neighbors are more likely to share a classification or that the decision boundary lies in an area of low density. For complex and high-dimensional data, neural networks can learn feature embeddings to which traditional SSL methods can then be applied in what we call hybrid methods. Previously-developed hybrid methods iterate between refining a latent representation and performing graph-based SSL on this representation. In this paper, we introduce a novel hybrid method that instead applies low-density separation to the embedded features. We describe it in detail and discuss why low-density separation may be better suited for SSL on neural network-based embeddings than graph-based algorithms. We validate our method using in-house customer survey data and compare it to other state-of-the-art learning methods. Our approach effectively classifies thousands of unlabeled users from a relatively small number of hand-classified examples.

Spatial-Spectral Mamba (SSM) improves computational efficiency and captures long-range dependencies, addressing Transformer limitations. However, traditional Mamba models overlook rich spectral information in HSIs and struggle with high dimensionality and sequential data. To address these issues, we propose the SSM with multi-head self-attention and token enhancement (MHSSMamba). This model integrates spectral and spatial information by enhancing spectral tokens and using multi-head attention to capture complex relationships between spectral bands and spatial locations. It also manages long-range dependencies and the sequential nature of HSI data, preserving contextual information across spectral bands. MHSSMamba achieved remarkable classification accuracies of 97.62\% on Pavia University, 96.92\% on the University of Houston, 96.85\% on Salinas, and 99.49\% on Wuhan-longKou datasets. The source code is available at https://github.com/MHassaanButt/MHA\_SS\_Mamba{GitHub}.

Multi-spectral imagery plays a crucial role in diverse Remote Sensing applications including land-use classification, environmental monitoring and urban planning. These images are widely adopted because their additional spectral bands correlate strongly with physical materials on the ground, such as ice, water, and vegetation. This allows for more accurate identification, and their public availability from missions, such as Sentinel-2 and Landsat, only adds to their value. Currently, the automatic analysis of such data is predominantly managed through machine learning models specifically trained for multi-spectral input, which are costly to train and support. Furthermore, although providing a lot of utility for Remote Sensing, such additional inputs cannot be used with powerful generalist large multimodal models, which are capable of solving many visual problems, but are not able to understand specialized multi-spectral signals. To address this, we propose a training-free approach which introduces new multi-spectral data in a Zero-Shot-only mode, as inputs to generalist multimodal models, trained on RGB-only inputs. Our approach leverages the multimodal models' understanding of the visual space, and proposes to adapt to inputs to that space, and to inject domain-specific information as instructions into the model. We exemplify this idea with the Gemini2.5 model and observe strong Zero-Shot performance gains of the approach on popular Remote Sensing benchmarks for land cover and land use classification and demonstrate the easy adaptability of Gemini2.5 to new inputs. These results highlight the potential for geospatial professionals, working with non-standard specialized inputs, to easily leverage powerful multimodal models, such as Gemini2.5, to accelerate their work, benefiting from their rich reasoning and contextual capabilities, grounded in the specialized sensor data.

For a real quadratic field Q(d), we study the norm-form energy N = S_ζ^2 - d cdot S_L^2, where S_ζ and S_L are Lorentzian-weighted zero sums with w(ρ) = 2/(1/4 + γ^2). We prove three main results. (1) Spacelike spectral data: N < 0 unconditionally for all squarefree d > 1, as a consequence of a low-lying zero dominance theorem proved via explicit zero-counting. (2) Effective density bound: at each verified truncation level M, dens{N > 0} leq 2|f_{S_L^{(M)}}|_infty cdot (W_1(ζ)/d + ε_M), established unconditionally via Jacobi--Anger resonance analysis. (3) Exact asymptotic: under the computationally verified hypothesis that the infinite resonance lattice Λ_infty has finite rank (verified for M leq 20, where rank = 0), the sharp asymptotic dens{N > 0} = C(d)/d + o(1/d) holds. For d = 5, C(5) = 2,f_{S_L}(0)cdotE[|S_ζ|] = 0.1191; the constant depends on d through the zeros of L(s,χ_d), and C(d) = O(1/log d) as d to infty.

While multimodal large language models (MLLMs) have made significant strides in natural image understanding, their ability to perceive and reason over hyperspectral image (HSI) remains underexplored, which is a vital modality in remote sensing. The high dimensionality and intricate spectral-spatial properties of HSI pose unique challenges for models primarily trained on RGB data.To address this gap, we introduce Hyperspectral Multimodal Benchmark (HM-Bench), the first benchmark designed specifically to evaluate MLLMs in HSI understanding. We curate a large-scale dataset of 19,337 question-answer pairs across 13 task categories, ranging from basic perception to spectral reasoning. Given that existing MLLMs are not equipped to process raw hyperspectral cubes natively, we propose a dual-modality evaluation framework that transforms HSI data into two complementary representations: PCA-based composite images and structured textual reports. This approach facilitates a systematic comparison of different representation for model performance. Extensive evaluations on 18 representative MLLMs reveal significant difficulties in handling complex spatial-spectral reasoning tasks. Furthermore, our results demonstrate that visual inputs generally outperform textual inputs, highlighting the importance of grounding in spectral-spatial evidence for effective HSI understanding. Dataset and appendix can be accessed at https://github.com/HuoRiLi-Yu/HM-Bench.

Artificial intelligence has made great strides in the last decade but still falls short of the human brain, the best-known example of intelligence. Not much is known of the neural processes that allow the brain to make the leap to achieve so much from so little beyond its ability to create knowledge structures that can be flexibly and dynamically combined, recombined, and applied in new and novel ways. This paper proposes a mathematical approach using graph theory and spectral graph theory, to hypothesize how to constrain these neural clusters of information based on eigen-relationships. This same hypothesis is hierarchically applied to scale up from the smallest to the largest clusters of knowledge that eventually lead to model building and reasoning.

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation results in a significant oversight of quantum mechanical effects, such as quantized (discrete) energy level structures, which offer a more accurate estimation of molecular energy and can be experimentally measured through energy spectra. In this paper, we propose to utilize the energy spectra to enhance the pre-training of 3D molecular representations (MolSpectra), thereby infusing the knowledge of quantum mechanics into the molecular representations. Specifically, we propose SpecFormer, a multi-spectrum encoder for encoding molecular spectra via masked patch reconstruction. By further aligning outputs from the 3D encoder and spectrum encoder using a contrastive objective, we enhance the 3D encoder's understanding of molecules. Evaluations on public benchmarks reveal that our pre-trained representations surpass existing methods in predicting molecular properties and modeling dynamics.

Training Large Language Models (LLMs) at ultra-low precision is critically impeded by instability rooted in the conflict between discrete quantization constraints and the intrinsic heavy-tailed spectral nature of linguistic data. By formalizing the connection between Zipfian statistics and random matrix theory, we prove that the power-law decay in the singular value spectra of embeddings is a fundamental requisite for semantic encoding. We derive theoretical bounds showing that uniform quantization introduces a noise floor that disproportionately truncates this spectral tail, which induces spectral flattening and a strictly provable increase in the stable rank of representations. Empirical validation across diverse architectures including GPT-2 and TinyLlama corroborates that this geometric degradation precipitates representational collapse. This work not only quantifies the spectral sensitivity of LLMs but also establishes spectral fidelity as a necessary condition for stable low-bit optimization.

We present GRaF, Generalizable Radio-Frequency (RF) Radiance Fields, a framework that models RF signal propagation to synthesize spatial spectra at arbitrary transmitter or receiver locations, where each spectrum measures signal power across all surrounding directions at the receiver. Unlike state-of-the-art methods that adapt vanilla Neural Radiance Fields (NeRF) to the RF domain with scene-specific training, GRaF generalizes across scenes to synthesize spectra. To enable this, we prove an interpolation theory in the RF domain: the spatial spectrum from a transmitter can be approximated using spectra from geographically proximate transmitters. Building on this theory, GRaF comprises two components: (i) a geometry-aware Transformer encoder that captures spatial correlations from neighboring transmitters to learn a scene-independent latent RF radiance field, and (ii) a neural ray tracing algorithm that estimates spectrum reception at the receiver. Experimental results demonstrate that GRaF outperforms existing methods on single-scene benchmarks and achieves state-of-the-art performance on unseen scene layouts.

Hyperspectral image (HSI) plays a vital role in various fields such as agriculture and environmental monitoring. However, due to the expensive acquisition cost, the number of hyperspectral images is limited, degenerating the performance of downstream tasks. Although some recent studies have attempted to employ diffusion models to synthesize HSIs, they still struggle with the scarcity of HSIs, affecting the reliability and diversity of the generated images. Some studies propose to incorporate multi-modal data to enhance spatial diversity, but the spectral fidelity cannot be ensured. In addition, existing HSI synthesis models are typically uncontrollable or only support single-condition control, limiting their ability to generate accurate and reliable HSIs. To alleviate these issues, we propose HSIGene, a novel HSI generation foundation model which is based on latent diffusion and supports multi-condition control, allowing for more precise and reliable HSI generation. To enhance the spatial diversity of the training data while preserving spectral fidelity, we propose a new data augmentation method based on spatial super-resolution, in which HSIs are upscaled first, and thus abundant training patches could be obtained by cropping the high-resolution HSIs. In addition, to improve the perceptual quality of the augmented data, we introduce a novel two-stage HSI super-resolution framework, which first applies RGB bands super-resolution and then utilizes our proposed Rectangular Guided Attention Network (RGAN) for guided HSI super-resolution. Experiments demonstrate that the proposed model is capable of generating a vast quantity of realistic HSIs for downstream tasks such as denoising and super-resolution. The code and models are available at https://github.com/LiPang/HSIGene.

Implicit Neural Representations (INRs) have emerged as a powerful paradigm for representing signals such as images, audio, and 3D scenes. However, existing INR frameworks -- including MLPs with Fourier features, SIREN, and multiresolution hash grids -- implicitly assume a global and stationary spectral basis. This assumption is fundamentally misaligned with real-world signals whose frequency characteristics vary significantly across space, exhibiting local high-frequency textures, smooth regions, and frequency drift phenomena. We propose Neural Spectral Transport Representation (NSTR), the first INR framework that explicitly models a spatially varying local frequency field. NSTR introduces a learnable frequency transport equation, a PDE that governs how local spectral compositions evolve across space. Given a learnable local spectrum field S(x) and a frequency transport network F_θ enforcing nabla S(x) approx F_θ(x, S(x)), NSTR reconstructs signals by spatially modulating a compact set of global sinusoidal bases. This formulation enables strong local adaptivity and offers a new level of interpretability via visualizing frequency flows. Experiments on 2D image regression, audio reconstruction, and implicit 3D geometry show that NSTR achieves significantly better accuracy-parameter trade-offs than SIREN, Fourier-feature MLPs, and Instant-NGP. NSTR requires fewer global frequencies, converges faster, and naturally explains signal structure through spectral transport fields. We believe NSTR opens a new direction in INR research by introducing explicit modeling of space-varying spectrum.

We introduce NerVE, a unified eigenspectral framework for understanding how feed-forward networks (FFNs) in large language models (LLMs) organize and regulate information flow in high-dimensional latent space. Despite FFNs dominating the parameter budget, their high-dimensional dynamics remain poorly understood. NerVE addresses this gap through lightweight, memory-efficient tracking of eigenspectrum dynamics via four complementary metrics: Spectral Entropy (dispersion), Participation Ratio (effective dimensionality), Eigenvalue Early Enrichment (top-heaviness), and Jensen-Shannon divergence (distributional shifts). Our key insight is that FFN nonlinearities reinject variance across eigenmodes, fundamentally governing latent dimension utilization, and that optimizer geometry strongly modulates the extent of this variance reinjection. We validate NerVE across model scales, and diverse architectural and optimizer configurations, each uniquely shaping FFN dynamics: normalization schemes controlling variance flow; FFN weight geometries constraining latent space; positional encoding and activation functions regulating information flow; and optimizer choices redistributing effective capacity across depth. Across these settings, NerVE consistently recovers stable spectral signatures that correlate with model's generalization ability and respond predictably to design choices, generalizing beyond transformer to MLP-Mixer architectures, providing actionable insights for architectural and optimizer choices beyond trial-and-error.

The increasing availability of large-scale global datasets has generated a demand for scalable spatial prediction methods defined on spherical domains. Classical spatial models that rely on Euclidean distance representations are inappropriate for spherical data because planar projections distort geodesic distances and spatial neighborhood structures, while traditional kriging-based prediction methods are often computationally prohibitive for massive datasets. To address these challenges, we propose a Spherical DeepKriging framework for spatial prediction on S^2. The proposed approach constructs a flexible prediction model by integrating thin-plate spline (TPS) basis functions defined intrinsically on the sphere. Simulation studies and real data analyses are presented to demonstrate the superior predictive performance of the proposed method.

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.

Multivariable time series forecasting methods can integrate information from exogenous variables, leading to significant prediction accuracy gains. Transformer architecture has been widely applied in various time series forecasting models due to its ability to capture long-range sequential dependencies. However, a na\"ive application of transformers often struggles to effectively model complex relationships among variables over time. To mitigate against this, we propose a novel architecture, namely the Spectral Operator Neural Network (Sonnet). Sonnet applies learnable wavelet transformations to the input and incorporates spectral analysis using the Koopman operator. Its predictive skill relies on the Multivariable Coherence Attention (MVCA), an operation that leverages spectral coherence to model variable dependencies. Our empirical analysis shows that Sonnet yields the best performance on 34 out of 47 forecasting tasks with an average mean absolute error (MAE) reduction of 1.1% against the most competitive baseline (different per task). We further show that MVCA -- when put in place of the na\"ive attention used in various deep learning models -- can remedy its deficiencies, reducing MAE by 10.7% on average in the most challenging forecasting tasks.

Currently, prominent Transformer architectures applied on graphs and meshes for shape analysis tasks employ traditional attention layers that heavily utilize spectral features requiring costly eigenvalue decomposition-based methods. To encode the mesh structure, these methods derive positional embeddings, that heavily rely on eigenvalue decomposition based operations, e.g. on the Laplacian matrix, or on heat-kernel signatures, which are then concatenated to the input features. This paper proposes a novel approach inspired by the explicit construction of the Hodge Laplacian operator in Discrete Exterior Calculus as a product of discrete Hodge operators and exterior derivatives, i.e. (L := star_0^{-1} d_0^T star_1 d_0). We adjust the Transformer architecture in a novel deep learning layer that utilizes the multi-head attention mechanism to approximate Hodge matrices star_0, star_1 and star_2 and learn families of discrete operators L that act on mesh vertices, edges and faces. Our approach results in a computationally-efficient architecture that achieves comparable performance in mesh segmentation and classification tasks, through a direct learning framework, while eliminating the need for costly eigenvalue decomposition operations or complex preprocessing operations.

Unlabeled data is a key component of modern machine learning. In general, the role of unlabeled data is to impose a form of smoothness, usually from the similarity information encoded in a base kernel, such as the epsilon-neighbor kernel or the adjacency matrix of a graph. This work revisits the classical idea of spectrally transformed kernel regression (STKR), and provides a new class of general and scalable STKR estimators able to leverage unlabeled data. Intuitively, via spectral transformation, STKR exploits the data distribution for which unlabeled data can provide additional information. First, we show that STKR is a principled and general approach, by characterizing a universal type of "target smoothness", and proving that any sufficiently smooth function can be learned by STKR. Second, we provide scalable STKR implementations for the inductive setting and a general transformation function, while prior work is mostly limited to the transductive setting. Third, we derive statistical guarantees for two scenarios: STKR with a known polynomial transformation, and STKR with kernel PCA when the transformation is unknown. Overall, we believe that this work helps deepen our understanding of how to work with unlabeled data, and its generality makes it easier to inspire new methods.

In this paper, we study the diffusability (learnability) of variational autoencoders (VAE) in latent diffusion. First, we show that pixel-space diffusion trained with an MSE objective is inherently biased toward learning low and mid spatial frequencies, and that the power-law power spectral density (PSD) of natural images makes this bias perceptually beneficial. Motivated by this result, we propose the Spectrum Matching Hypothesis: latents with superior diffusability should (i) follow a flattened power-law PSD (Encoding Spectrum Matching, ESM) and (ii) preserve frequency-to-frequency semantic correspondence through the decoder (Decoding Spectrum Matching, DSM). In practice, we apply ESM by matching the PSD between images and latents, and DSM via shared spectral masking with frequency-aligned reconstruction. Importantly, Spectrum Matching provides a unified view that clarifies prior observations of over-noisy or over-smoothed latents, and interprets several recent methods as special cases (e.g., VA-VAE, EQ-VAE). Experiments suggest that Spectrum Matching yields superior diffusion generation on CelebA and ImageNet datasets, and outperforms prior approaches. Finally, we extend the spectral view to representation alignment (REPA): we show that the directional spectral energy of the target representation is crucial for REPA, and propose a DoG-based method to further improve the performance of REPA. Our code is available https://github.com/forever208/SpectrumMatching.

We show that deep neural networks trained across diverse tasks exhibit remarkably similar low-dimensional parametric subspaces. We provide the first large-scale empirical evidence that demonstrates that neural networks systematically converge to shared spectral subspaces regardless of initialization, task, or domain. Through mode-wise spectral analysis of over 1100 models - including 500 Mistral-7B LoRAs, 500 Vision Transformers, and 50 LLaMA-8B models - we identify universal subspaces capturing majority variance in just a few principal directions. By applying spectral decomposition techniques to the weight matrices of various architectures trained on a wide range of tasks and datasets, we identify sparse, joint subspaces that are consistently exploited, within shared architectures across diverse tasks and datasets. Our findings offer new insights into the intrinsic organization of information within deep networks and raise important questions about the possibility of discovering these universal subspaces without the need for extensive data and computational resources. Furthermore, this inherent structure has significant implications for model reusability, multi-task learning, model merging, and the development of training and inference-efficient algorithms, potentially reducing the carbon footprint of large-scale neural models.

In a graph convolutional network, we assume that the graph G is generated wrt some observation noise. During learning, we make small random perturbations ΔG of the graph and try to improve generalization. Based on quantum information geometry, ΔG can be characterized by the eigendecomposition of the graph Laplacian matrix. We try to minimize the loss wrt the perturbed G+Δ{G} while making Δ{G} to be effective in terms of the Fisher information of the neural network. Our proposed model can consistently improve graph convolutional networks on semi-supervised node classification tasks with reasonable computational overhead. We present three different geometries on the manifold of graphs: the intrinsic geometry measures the information theoretic dynamics of a graph; the extrinsic geometry characterizes how such dynamics can affect externally a graph neural network; the embedding geometry is for measuring node embeddings. These new analytical tools are useful in developing a good understanding of graph neural networks and fostering new techniques.

Generative foundation models are increasingly scaled in both width and depth, posing significant challenges for stable feature learning and reliable hyperparameter (HP) transfer across model sizes. While maximal update parameterization (μP) has provided a principled solution to both problems for width scaling, existing extensions to the joint width-depth scaling regime remain fragmented, architecture- and optimizer-specific, and often rely on technically involved theories. In this work, we develop a simple and unified spectral framework for μP under joint width-depth scaling. Considering residual networks of varying block depths, we first introduce a spectral μP condition that precisely characterizes how the norms of weights and their per-step updates should scale with width and depth, unifying previously disparate μP formulations as special cases. Building on this condition, we then derive a general recipe for implementing μP across a broad class of optimizers by mapping the spectral constraints to concrete HP parameterizations. This approach not only recovers existing μP formulations (e.g., for SGD and AdamW) but also naturally extends to a wider range of optimizers. Finally, experiments on GPT-2 style language models demonstrate that the proposed spectral μP condition preserves stable feature learning and enables robust HP transfer under width-depth scaling.

Multivariate time series is prevalent in many scientific and industrial domains. Modeling multivariate signals is challenging due to their long-range temporal dependencies and intricate interactions--both direct and indirect. To confront these complexities, we introduce a method of representing multivariate signals as nodes in a graph with edges indicating interdependency between them. Specifically, we leverage graph neural networks (GNN) and attention mechanisms to efficiently learn the underlying relationships within the time series data. Moreover, we suggest employing hierarchical signal decompositions running over the graphs to capture multiple spatial dependencies. The effectiveness of our proposed model is evaluated across various real-world benchmark datasets designed for long-term forecasting tasks. The results consistently showcase the superiority of our model, achieving an average 23\% reduction in mean squared error (MSE) compared to existing models.

Polynomial neural networks (PNNs) have been recently shown to be particularly effective at image generation and face recognition, where high-frequency information is critical. Previous studies have revealed that neural networks demonstrate a spectral bias towards low-frequency functions, which yields faster learning of low-frequency components during training. Inspired by such studies, we conduct a spectral analysis of the Neural Tangent Kernel (NTK) of PNNs. We find that the Pi-Net family, i.e., a recently proposed parametrization of PNNs, speeds up the learning of the higher frequencies. We verify the theoretical bias through extensive experiments. We expect our analysis to provide novel insights into designing architectures and learning frameworks by incorporating multiplicative interactions via polynomials.

In this paper, we study the problem of principal component analysis with generative modeling assumptions, adopting a general model for the observed matrix that encompasses notable special cases, including spiked matrix recovery and phase retrieval. The key assumption is that the underlying signal lies near the range of an L-Lipschitz continuous generative model with bounded k-dimensional inputs. We propose a quadratic estimator, and show that it enjoys a statistical rate of order frac{klog L{m}}, where m is the number of samples. We also provide a near-matching algorithm-independent lower bound. Moreover, we provide a variant of the classic power method, which projects the calculated data onto the range of the generative model during each iteration. We show that under suitable conditions, this method converges exponentially fast to a point achieving the above-mentioned statistical rate. We perform experiments on various image datasets for spiked matrix and phase retrieval models, and illustrate performance gains of our method to the classic power method and the truncated power method devised for sparse principal component analysis.

Building local surrogates to accelerate stationary point searches on potential energy surfaces spans decades of effort. Done correctly, surrogates can reduce the number of expensive electronic structure evaluations by roughly an order of magnitude while preserving the accuracy of the underlying theory, with the gain depending on oracle cost, search distance, and the availability of analytical forces. We present a unified Bayesian optimization view of minimization, single-point saddle searches, and double-ended path searches: all three share one six-step surrogate loop and differ only in the inner optimization target and the acquisition criterion. The framework uses Gaussian process regression with derivative observations, inverse-distance kernels, and active learning, and we develop optional extensions for production use, including farthest-point sampling with the Earth Mover's Distance, MAP regularization, an adaptive trust radius, and random Fourier features for scaling. Accompanying pedagogical Rust code demonstrates that all three applications use the same Bayesian optimization loop, bridging the gap between theoretical formulation and practical execution.

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in graphs such as large conjugated molecules, and social networks due to oversmoothing and oversquashing. Although Spectral GNNs and traditional neural networks such as recurrent neural networks and transformers mitigate these challenges, they often lack generalizability, or fail to capture detailed structural relationships or symmetries in the data. To address these concerns, we introduce Matrix Function Neural Networks (MFNs), a novel architecture that parameterizes non-local interactions through analytic matrix equivariant functions. Employing resolvent expansions offers a straightforward implementation and the potential for linear scaling with system size. The MFN architecture achieves stateof-the-art performance in standard graph benchmarks, such as the ZINC and TU datasets, and is able to capture intricate non-local interactions in quantum systems, paving the way to new state-of-the-art force fields.

Learning feature representations of geographical space is vital for any machine learning model that integrates geolocated data, spanning application domains such as remote sensing, ecology, or epidemiology. Recent work mostly embeds coordinates using sine and cosine projections based on Double Fourier Sphere (DFS) features -- these embeddings assume a rectangular data domain even on global data, which can lead to artifacts, especially at the poles. At the same time, relatively little attention has been paid to the exact design of the neural network architectures these functional embeddings are combined with. This work proposes a novel location encoder for globally distributed geographic data that combines spherical harmonic basis functions, natively defined on spherical surfaces, with sinusoidal representation networks (SirenNets) that can be interpreted as learned Double Fourier Sphere embedding. We systematically evaluate the cross-product of positional embeddings and neural network architectures across various classification and regression benchmarks and synthetic evaluation datasets. In contrast to previous approaches that require the combination of both positional encoding and neural networks to learn meaningful representations, we show that both spherical harmonics and sinusoidal representation networks are competitive on their own but set state-of-the-art performances across tasks when combined. We provide source code at www.github.com/marccoru/locationencoder

We propose a direct estimation method for R\'{e}nyi and f-divergence measures based on a new graph theoretical interpretation. Suppose that we are given two sample sets X and Y, respectively with N and M samples, where eta:=M/N is a constant value. Considering the k-nearest neighbor (k-NN) graph of Y in the joint data set (X,Y), we show that the average powered ratio of the number of X points to the number of Y points among all k-NN points is proportional to R\'{e}nyi divergence of X and Y densities. A similar method can also be used to estimate f-divergence measures. We derive bias and variance rates, and show that for the class of gamma-H\"{o}lder smooth functions, the estimator achieves the MSE rate of O(N^{-2gamma/(gamma+d)}). Furthermore, by using a weighted ensemble estimation technique, for density functions with continuous and bounded derivatives of up to the order d, and some extra conditions at the support set boundary, we derive an ensemble estimator that achieves the parametric MSE rate of O(1/N). Our estimators are more computationally tractable than other competing estimators, which makes them appealing in many practical applications.

Improving the quality of hyperspectral images (HSIs), such as through super-resolution, is a crucial research area. However, generative modeling for HSIs presents several challenges. Due to their high spectral dimensionality, HSIs are too memory-intensive for direct input into conventional diffusion models. Furthermore, general generative models lack an understanding of the topological and geometric structures of ground objects in remote sensing imagery. In addition, most diffusion models optimize loss functions at the noise level, leading to a non-intuitive convergence behavior and suboptimal generation quality for complex data. To address these challenges, we propose a Geometric Enhanced Wavelet-based Diffusion Model (GEWDiff), a novel framework for reconstructing hyperspectral images at 4-times super-resolution. A wavelet-based encoder-decoder is introduced that efficiently compresses HSIs into a latent space while preserving spectral-spatial information. To avoid distortion during generation, we incorporate a geometry-enhanced diffusion process that preserves the geometric features. Furthermore, a multi-level loss function was designed to guide the diffusion process, promoting stable convergence and improved reconstruction fidelity. Our model demonstrated state-of-the-art results across multiple dimensions, including fidelity, spectral accuracy, visual realism, and clarity.

Machine learning interatomic potentials (MLIPs) balance high accuracy and lower costs compared to density functional theory calculations, but their performance often depends on the size and diversity of training datasets. Large datasets improve model accuracy and generalization but are computationally expensive to produce and train on, while smaller datasets risk discarding rare but important atomic environments and compromising MLIP accuracy/reliability. Here, we develop an information-theoretical framework to quantify the efficiency of dataset compression methods and propose an algorithm that maximizes this efficiency. By framing atomistic dataset compression as an instance of the minimum set cover (MSC) problem over atom-centered environments, our method identifies the smallest subset of structures that contains as much information as possible from the original dataset while pruning redundant information. The approach is extensively demonstrated on the GAP-20 and TM23 datasets, and validated on 64 varied datasets from the ColabFit repository. Across all cases, MSC consistently retains outliers, preserves dataset diversity, and reproduces the long-tail distributions of forces even at high compression rates, outperforming other subsampling methods. Furthermore, MLIPs trained on MSC-compressed datasets exhibit reduced error for out-of-distribution data even in low-data regimes. We explain these results using an outlier analysis and show that such quantitative conclusions could not be achieved with conventional dimensionality reduction methods. The algorithm is implemented in the open-source QUESTS package and can be used for several tasks in atomistic modeling, from data subsampling, outlier detection, and training improved MLIPs at a lower cost.

As the post-training of large language models (LLMs) advances from instruction-following to complex reasoning tasks, understanding how different data affect finetuning dynamics remains largely unexplored. In this paper, we present a spectral analysis of layer-wise gradients induced by low/high-quality instruction and reasoning data for LLM post-training. Our analysis reveals that widely-studied metrics for data evaluation, e.g., IFD, InsTag, Difficulty, and Reward, can be explained and unified by spectral properties computed from gradients' singular value decomposition (SVD). Specifically, higher-quality data are usually associated with lower nuclear norms and higher effective ranks. Notably, effective rank exhibits better robustness and resolution than nuclear norm in capturing subtle quality differences. For example, reasoning data achieves substantially higher effective ranks than instruction data, implying richer gradient structures on more complex tasks. Our experiments also highlight that models within the same family share similar gradient patterns regardless of their sizes, whereas different model families diverge significantly. Providing a unified view on the effects of data quality across instruction and reasoning data, this work illuminates the interplay between data quality and training stability, shedding novel insights into developing better data exploration strategies for post-training.

Recent advancements in Spectral Graph Convolutional Networks (SpecGCNs) have led to state-of-the-art performance in various graph representation learning tasks. To exploit the potential of SpecGCNs, we analyze corresponding graph filters via polynomial interpolation, the cornerstone of graph signal processing. Different polynomial bases, such as Bernstein, Chebyshev, and monomial basis, have various convergence rates that will affect the error in polynomial interpolation. Although adopting Chebyshev basis for interpolation can minimize maximum error, the performance of ChebNet is still weaker than GPR-GNN and BernNet. We point out it is caused by the Gibbs phenomenon, which occurs when the graph frequency response function approximates the target function. It reduces the approximation ability of a truncated polynomial interpolation. In order to mitigate the Gibbs phenomenon, we propose to add the Gibbs damping factor with each term of Chebyshev polynomials on ChebNet. As a result, our lightweight approach leads to a significant performance boost. Afterwards, we reorganize ChebNet via decoupling feature propagation and transformation. We name this variant as ChebGibbsNet. Our experiments indicate that ChebGibbsNet is superior to other advanced SpecGCNs, such as GPR-GNN and BernNet, in both homogeneous graphs and heterogeneous graphs.

The increase in non-biodegradable waste is a worldwide concern. Recycling facilities play a crucial role, but their automation is hindered by the complex characteristics of waste recycling lines like clutter or object deformation. In addition, the lack of publicly available labeled data for these environments makes developing robust perception systems challenging. Our work explores the benefits of multimodal perception for object segmentation in real waste management scenarios. First, we present SpectralWaste, the first dataset collected from an operational plastic waste sorting facility that provides synchronized hyperspectral and conventional RGB images. This dataset contains labels for several categories of objects that commonly appear in sorting plants and need to be detected and separated from the main trash flow for several reasons, such as security in the management line or reuse. Additionally, we propose a pipeline employing different object segmentation architectures and evaluate the alternatives on our dataset, conducting an extensive analysis for both multimodal and unimodal alternatives. Our evaluation pays special attention to efficiency and suitability for real-time processing and demonstrates how HSI can bring a boost to RGB-only perception in these realistic industrial settings without much computational overhead.

We present a machine learning search for local, low-mass galaxies (z < 0.02 and 10^6 M_odot < M_* < 10^9 M_odot) using the combined photometric data from the DESI Imaging Legacy Surveys and the WISE survey. We introduce the spectrally confirmed training sample, discuss evaluation metrics, investigate the features, compare different machine learning algorithms, and find that a 7-class neural network classification model is highly effective in separating the signal (local, low-mass galaxies) from various contaminants, reaching a precision of 95% and a recall of 76%. The principal contaminants are nearby sub-L^* galaxies at 0.02 < z < 0.05 and nearby massive galaxies at 0.05 < z < 0.2. We find that the features encoding surface brightness information are essential to achieving a correct classification. Our final catalog, which we make available, consists of 112,859 local, low-mass galaxy candidates, where 36,408 have high probability (p_{rm signal} > 0.95), covering the entire Legacy Surveys DR9 footprint. Using DESI-EDR public spectra and data from the SAGA and ELVES surveys, we find that our model has a precision of sim 100%, 96%, and 97%, respectively, and a recall of sim 51%, 68% and 53%, respectively. The results of those independent spectral verification demonstrate the effectiveness and efficiency of our machine learning classification model.

Doubly-stochastic matrices (DSM) are increasingly utilized in structure-preserving deep architectures -- such as Optimal Transport layers and Sinkhorn-based attention -- to enforce numerical stability and probabilistic interpretability. In this work, we identify a critical spectral degradation phenomenon inherent to these constraints, termed the Homogeneity Trap. We demonstrate that the maximum-entropy bias, typical of Sinkhorn-based projections, drives the mixing operator towards the uniform barycenter, thereby suppressing the subdominant singular value σ_2 and filtering out high-frequency feature components. We derive a spectral bound linking σ_2 to the network's effective depth, showing that high-entropy constraints restrict feature transformation to a shallow effective receptive field. Furthermore, we formally demonstrate that Layer Normalization fails to mitigate this collapse in noise-dominated regimes; specifically, when spectral filtering degrades the Signal-to-Noise Ratio (SNR) below a critical threshold, geometric structure is irreversibly lost to noise-induced orthogonal collapse. Our findings highlight a fundamental trade-off between entropic stability and spectral expressivity in DSM-constrained networks.

This work studies Hyperspectral image (HSI) super-resolution (SR). HSI SR is characterized by high-dimensional data and a limited amount of training examples. This exacerbates the undesirable behaviors of neural networks such as memorization and sensitivity to out-of-distribution samples. This work addresses these issues with three contributions. First, we observe that HSI SR and RGB image SR are correlated and develop a novel multi-tasking network to train them jointly so that the auxiliary task RGB image SR can provide additional supervision. Second, we propose a simple, yet effective data augmentation routine, termed Spectral Mixup, to construct effective virtual training samples to enlarge the training set. Finally, we extend the network to a semi-supervised setting so that it can learn from datasets containing only low-resolution HSIs. With these contributions, our method is able to learn from heterogeneous datasets and lift the requirement for having a large amount of HD HSI training samples. Extensive experiments on four standard datasets show that our method outperforms existing methods significantly and underpin the relevance of our contributions. Code has been made available at https://github.com/kli8996/HSISR.

Two main families of node feature augmentation schemes have been explored for enhancing GNNs: random features and spectral positional encoding. Surprisingly, however, there is still no clear understanding of the relation between these two augmentation schemes. Here we propose a novel family of positional encoding schemes which draws a link between the above two approaches and improves over both. The new approach, named Random Feature Propagation (RFP), is inspired by the power iteration method and its generalizations. It concatenates several intermediate steps of an iterative algorithm for computing the dominant eigenvectors of a propagation matrix, starting from random node features. Notably, these propagation steps are based on graph-dependent propagation operators that can be either predefined or learned. We explore the theoretical and empirical benefits of RFP. First, we provide theoretical justifications for using random features, for incorporating early propagation steps, and for using multiple random initializations. Then, we empirically demonstrate that RFP significantly outperforms both spectral PE and random features in multiple node classification and graph classification benchmarks.

Proposing an effective and flexible matrix to represent a graph is a fundamental challenge that has been explored from multiple perspectives, e.g., filtering in Graph Fourier Transforms. In this work, we develop a novel and general framework which unifies many existing GNN models from the view of parameterized decomposition and filtering, and show how it helps to enhance the flexibility of GNNs while alleviating the smoothness and amplification issues of existing models. Essentially, we show that the extensively studied spectral graph convolutions with learnable polynomial filters are constrained variants of this formulation, and releasing these constraints enables our model to express the desired decomposition and filtering simultaneously. Based on this generalized framework, we develop models that are simple in implementation but achieve significant improvements and computational efficiency on a variety of graph learning tasks. Code is available at https://github.com/qslim/PDF.

Linearization of attention using various kernel approximation and kernel learning techniques has shown promise. Past methods used a subset of combinations of component functions and weight matrices within the random feature paradigm. We identify the need for a systematic comparison of different combinations of weight matrices and component functions for attention learning in Transformer. Hence, we introduce Spectraformer, a unified framework for approximating and learning the kernel function in the attention mechanism of the Transformer. Our empirical results demonstrate, for the first time, that a random feature-based approach can achieve performance comparable to top-performing sparse and low-rank methods on the challenging Long Range Arena benchmark. Thus, we establish a new state-of-the-art for random feature-based efficient Transformers. The framework also produces many variants that offer different advantages in accuracy, training time, and memory consumption. Our code is available at: https://github.com/cruiseresearchgroup/spectraformer .

Scaling large models requires optimization strategies that ensure rapid convergence grounded in stability. Maximal Update Parametrization (boldsymbolμP) provides a theoretical safeguard for width-invariant Θ(1) activation control, whereas emerging optimizers like Muon are only ``half-aligned'' with these constraints: they control updates but allow weights to drift. To address this limitation, we introduce the Spectral Sphere Optimizer (SSO), which enforces strict module-wise spectral constraints on both weights and their updates. By deriving the steepest descent direction on the spectral sphere, SSO realizes a fully boldsymbolμP-aligned optimization process. To enable large-scale training, we implement SSO as an efficient parallel algorithm within Megatron. Through extensive pretraining on diverse architectures, including Dense 1.7B, MoE 8B-A1B, and 200-layer DeepNet models, SSO consistently outperforms AdamW and Muon. Furthermore, we observe significant practical stability benefits, including improved MoE router load balancing, suppressed outliers, and strictly bounded activations.

Understanding why trained Transformers generalize well is a fundamental problem in modern machine learning theory, and complexity-based generalization bounds provide a principled way to study this question. While existing norm-based bounds for Transformers remove the explicit polynomial dependence on the hidden dimension, they typically impose fixed norm constraints specified a priori and can exhibit unfavorable exponential dependence on depth. In this paper, we derive spectrum-adaptive post hoc generalization bounds for multi-layer Transformers. Under layerwise spectral norm control, the bounds are expressed in terms of layerwise Schatten quantities of the query-key, value, and feedforward weight matrices. Since the Schatten indices need not be fixed a priori and can instead be selected after training, separately for each matrix type and layer, the bounds adaptively trade off spectral complexity against the dimension- and depth-dependent factors according to the learned singular-value profiles. Empirical comparisons of BERT-adapted proxies for the leading complexity factors suggest that the proxies induced by our bounds grow more slowly with depth and hidden dimension than the corresponding norm-based proxies. Overall, our results provide a complexity-based perspective on how the spectral structure of trained Transformers is reflected in generalization analyses.