Daily Papers

Diffusion models have recently received a surge of interest due to their impressive performance for image restoration, especially in terms of noise robustness. However, existing diffusion-based methods are trained on a large amount of training data and perform very well in-distribution, but can be quite susceptible to distribution shift. This is especially inappropriate for data-starved hyperspectral image (HSI) restoration. To tackle this problem, this work puts forth a self-supervised diffusion model for HSI restoration, namely Denoising Diffusion Spatio-Spectral Model (DDS2M), which works by inferring the parameters of the proposed Variational Spatio-Spectral Module (VS2M) during the reverse diffusion process, solely using the degraded HSI without any extra training data. In VS2M, a variational inference-based loss function is customized to enable the untrained spatial and spectral networks to learn the posterior distribution, which serves as the transitions of the sampling chain to help reverse the diffusion process. Benefiting from its self-supervised nature and the diffusion process, DDS2M enjoys stronger generalization ability to various HSIs compared to existing diffusion-based methods and superior robustness to noise compared to existing HSI restoration methods. Extensive experiments on HSI denoising, noisy HSI completion and super-resolution on a variety of HSIs demonstrate DDS2M's superiority over the existing task-specific state-of-the-arts.

Sequence modeling is a crucial area across various domains, including Natural Language Processing (NLP), speech recognition, time series forecasting, music generation, and bioinformatics. Recurrent Neural Networks (RNNs) and Long Short Term Memory Networks (LSTMs) have historically dominated sequence modeling tasks like Machine Translation, Named Entity Recognition (NER), etc. However, the advancement of transformers has led to a shift in this paradigm, given their superior performance. Yet, transformers suffer from O(N^2) attention complexity and challenges in handling inductive bias. Several variations have been proposed to address these issues which use spectral networks or convolutions and have performed well on a range of tasks. However, they still have difficulty in dealing with long sequences. State Space Models(SSMs) have emerged as promising alternatives for sequence modeling paradigms in this context, especially with the advent of S4 and its variants, such as S4nd, Hippo, Hyena, Diagnol State Spaces (DSS), Gated State Spaces (GSS), Linear Recurrent Unit (LRU), Liquid-S4, Mamba, etc. In this survey, we categorize the foundational SSMs based on three paradigms namely, Gating architectures, Structural architectures, and Recurrent architectures. This survey also highlights diverse applications of SSMs across domains such as vision, video, audio, speech, language (especially long sequence modeling), medical (including genomics), chemical (like drug design), recommendation systems, and time series analysis, including tabular data. Moreover, we consolidate the performance of SSMs on benchmark datasets like Long Range Arena (LRA), WikiText, Glue, Pile, ImageNet, Kinetics-400, sstv2, as well as video datasets such as Breakfast, COIN, LVU, and various time series datasets. The project page for Mamba-360 work is available on this webpage.https://github.com/badripatro/mamba360.

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.

Vision transformers have gained significant attention and achieved state-of-the-art performance in various computer vision tasks, including image classification, instance segmentation, and object detection. However, challenges remain in addressing attention complexity and effectively capturing fine-grained information within images. Existing solutions often resort to down-sampling operations, such as pooling, to reduce computational cost. Unfortunately, such operations are non-invertible and can result in information loss. In this paper, we present a novel approach called Scattering Vision Transformer (SVT) to tackle these challenges. SVT incorporates a spectrally scattering network that enables the capture of intricate image details. SVT overcomes the invertibility issue associated with down-sampling operations by separating low-frequency and high-frequency components. Furthermore, SVT introduces a unique spectral gating network utilizing Einstein multiplication for token and channel mixing, effectively reducing complexity. We show that SVT achieves state-of-the-art performance on the ImageNet dataset with a significant reduction in a number of parameters and FLOPS. SVT shows 2\% improvement over LiTv2 and iFormer. SVT-H-S reaches 84.2\% top-1 accuracy, while SVT-H-B reaches 85.2\% (state-of-art for base versions) and SVT-H-L reaches 85.7\% (again state-of-art for large versions). SVT also shows comparable results in other vision tasks such as instance segmentation. SVT also outperforms other transformers in transfer learning on standard datasets such as CIFAR10, CIFAR100, Oxford Flower, and Stanford Car datasets. The project page is available on this webpage.https://badripatro.github.io/svt/.

As an alternative to classical numerical solvers for partial differential equations (PDEs) subject to boundary value constraints, there has been a surge of interest in investigating neural networks that can solve such problems efficiently. In this work, we design a general solution operator for two different time-independent PDEs using graph neural networks (GNNs) and spectral graph convolutions. We train the networks on simulated data from a finite elements solver on a variety of shapes and inhomogeneities. In contrast to previous works, we focus on the ability of the trained operator to generalize to previously unseen scenarios. Specifically, we test generalization to meshes with different shapes and superposition of solutions for a different number of inhomogeneities. We find that training on a diverse dataset with lots of variation in the finite element meshes is a key ingredient for achieving good generalization results in all cases. With this, we believe that GNNs can be used to learn solution operators that generalize over a range of properties and produce solutions much faster than a generic solver. Our dataset, which we make publicly available, can be used and extended to verify the robustness of these models under varying conditions.

Graph Neural Network (GNN) research is rapidly advancing due to GNNs' capacity to learn distributed representations from graph-structured data. However, centralizing large volumes of real-world graph data for GNN training is often impractical due to privacy concerns, regulatory restrictions, and commercial competition. Federated learning (FL), a distributed learning paradigm, offers a solution by preserving data privacy with collaborative model training. Despite progress in training huge vision and language models, federated learning for GNNs remains underexplored. To address this challenge, we present a novel method for federated learning on GNNs based on spectral GNNs equipped with neural ordinary differential equations (ODE) for better information capture, showing promising results across both homophilic and heterophilic graphs. Our approach effectively handles non-Independent and Identically Distributed (non-IID) data, while also achieving performance comparable to existing methods that only operate on IID data. It is designed to be privacy-preserving and bandwidth-optimized, making it suitable for real-world applications such as social network analysis, recommendation systems, and fraud detection, which often involve complex, non-IID, and heterophilic graph structures. Our results in the area of federated learning on non-IID heterophilic graphs demonstrate significant improvements, while also achieving better performance on homophilic graphs. This work highlights the potential of federated learning in diverse and challenging graph settings. Open-source code available on GitHub (https://github.com/SpringWiz11/Fed-GNODEFormer).

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.

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.

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.

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.

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.

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 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.

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.

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.

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.

Deep neural networks are known to exhibit a spectral learning bias, wherein low-frequency components are learned early in training, while high-frequency modes emerge more gradually in later epochs. However, when the target signal lacks low-frequency components and is dominated by broadband high frequencies, training suffers from a 'spectral bottleneck', and the model fails to reconstruct the entire signal, including the frequency components that lie within the network's representational capacity. We examine such a scenario in the context of implicit neural representations (INRs) with sinusoidal representation networks (SIRENs), focusing on the challenge of fitting high-frequency-dominant signals that are susceptible to spectral bottleneck. To effectively fit any target signal irrespective of it's frequency content, we propose a generalized target-aware 'weight perturbation scheme' (WINNER - weight initialization with noise for neural representations) for network initialization. The scheme perturbs uniformly initialized weights with Gaussian noise, where the noise scales are adaptively determined by the spectral centroid of the target signal. We show that the noise scales can provide control over the spectra of network activations and the eigenbasis of the empirical neural tangent kernel. This method not only addresses the spectral bottleneck but also yields faster convergence and with improved representation accuracy, outperforming state-of-the-art approaches in audio fitting and achieving notable gains in image fitting and denoising tasks. Beyond signal reconstruction, our approach opens new directions for adaptive weight initialization strategies in computer vision and scientific machine learning.

As large language models (LLMs) scale, the question is not only how large they become, but how much of their capacity is effectively utilized. Existing scaling laws relate model size to loss, yet overlook how components exploit their latent space. We study feed-forward networks (FFNs) and recast width selection as a spectral utilization problem. Using a lightweight diagnostic suite -- Hard Rank (participation ratio), Soft Rank (Shannon rank), Spectral Concentration, and the composite Spectral Utilization Index (SUI) -- we quantify how many latent directions are meaningfully activated across LLaMA, GPT-2, and nGPT families. Our key finding is an asymmetric spectral scaling law: soft rank follows an almost perfect power law with FFN width, while hard rank grows only sublinearly and with high variance. This asymmetry suggests that widening FFNs mostly adds low-energy tail directions, while dominant-mode subspaces saturate early. Moreover, at larger widths, variance further collapses into a narrow subspace, leaving much of the latent space under-utilized. These results recast FFN width selection as a principled trade-off between tail capacity and dominant-mode capacity, offering concrete guidance for inference-efficient LLM design.

Architecture design and optimization are challenging problems in the field of artificial neural networks. Working in this context, we here present SPARCS (SPectral ARchiteCture Search), a novel architecture search protocol which exploits the spectral attributes of the inter-layer transfer matrices. SPARCS allows one to explore the space of possible architectures by spanning continuous and differentiable manifolds, thus enabling for gradient-based optimization algorithms to be eventually employed. With reference to simple benchmark models, we show that the newly proposed method yields a self-emerging architecture with a minimal degree of expressivity to handle the task under investigation and with a reduced parameter count as compared to other viable alternatives.

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.

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.

One of the challenges in the study of generative adversarial networks is the instability of its training. In this paper, we propose a novel weight normalization technique called spectral normalization to stabilize the training of the discriminator. Our new normalization technique is computationally light and easy to incorporate into existing implementations. We tested the efficacy of spectral normalization on CIFAR10, STL-10, and ILSVRC2012 dataset, and we experimentally confirmed that spectrally normalized GANs (SN-GANs) is capable of generating images of better or equal quality relative to the previous training stabilization techniques.

Generative convolutional deep neural networks, e.g. popular GAN architectures, are relying on convolution based up-sampling methods to produce non-scalar outputs like images or video sequences. In this paper, we show that common up-sampling methods, i.e. known as up-convolution or transposed convolution, are causing the inability of such models to reproduce spectral distributions of natural training data correctly. This effect is independent of the underlying architecture and we show that it can be used to easily detect generated data like deepfakes with up to 100% accuracy on public benchmarks. To overcome this drawback of current generative models, we propose to add a novel spectral regularization term to the training optimization objective. We show that this approach not only allows to train spectral consistent GANs that are avoiding high frequency errors. Also, we show that a correct approximation of the frequency spectrum has positive effects on the training stability and output quality of generative networks.

The growing computational demands posed by increasingly number of neural network's parameters necessitate low-memory-consumption training approaches. Previous memory reduction techniques, such as Low-Rank Adaptation (LoRA) and ReLoRA, suffer from the limitation of low rank and saddle point issues, particularly during intensive tasks like pre-training. In this paper, we propose Sparse Spectral Training (SST), an advanced training methodology that updates all singular values and selectively updates singular vectors of network weights, thereby optimizing resource usage while closely approximating full-rank training. SST refines the training process by employing a targeted updating strategy for singular vectors, which is determined by a multinomial sampling method weighted by the significance of the singular values, ensuring both high performance and memory reduction. Through comprehensive testing on both Euclidean and hyperbolic neural networks across various tasks, including natural language generation, machine translation, node classification and link prediction, SST demonstrates its capability to outperform existing memory reduction training methods and is comparable with full-rank training in some cases. On OPT-125M, with rank equating to 8.3% of embedding dimension, SST reduces the perplexity gap to full-rank training by 67.6%, demonstrating a significant reduction of the performance loss with prevalent low-rank methods. This approach offers a strong alternative to traditional training techniques, paving the way for more efficient and scalable neural network training solutions.

Earth system models suffer from various structural and parametric errors in their representation of nonlinear, multi-scale processes, leading to uncertainties in their long-term projections. The effects of many of these errors (particularly those due to fast physics) can be quantified in short-term simulations, e.g., as differences between the predicted and observed states (analysis increments). With the increase in the availability of high-quality observations and simulations, learning nudging from these increments to correct model errors has become an active research area. However, most studies focus on using neural networks, which while powerful, are hard to interpret, are data-hungry, and poorly generalize out-of-distribution. Here, we show the capabilities of Model Error Discovery with Interpretability and Data Assimilation (MEDIDA), a general, data-efficient framework that uses sparsity-promoting equation-discovery techniques to learn model errors from analysis increments. Using two-layer quasi-geostrophic turbulence as the test case, MEDIDA is shown to successfully discover various linear and nonlinear structural/parametric errors when full observations are available. Discovery from spatially sparse observations is found to require highly accurate interpolation schemes. While NNs have shown success as interpolators in recent studies, here, they are found inadequate due to their inability to accurately represent small scales, a phenomenon known as spectral bias. We show that a general remedy, adding a random Fourier feature layer to the NN, resolves this issue enabling MEDIDA to successfully discover model errors from sparse observations. These promising results suggest that with further development, MEDIDA could be scaled up to models of the Earth system and real observations.

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.

We present graph attention networks (GATs), novel neural network architectures that operate on graph-structured data, leveraging masked self-attentional layers to address the shortcomings of prior methods based on graph convolutions or their approximations. By stacking layers in which nodes are able to attend over their neighborhoods' features, we enable (implicitly) specifying different weights to different nodes in a neighborhood, without requiring any kind of costly matrix operation (such as inversion) or depending on knowing the graph structure upfront. In this way, we address several key challenges of spectral-based graph neural networks simultaneously, and make our model readily applicable to inductive as well as transductive problems. Our GAT models have achieved or matched state-of-the-art results across four established transductive and inductive graph benchmarks: the Cora, Citeseer and Pubmed citation network datasets, as well as a protein-protein interaction dataset (wherein test graphs remain unseen during training).

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 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.

Deep subspace clustering (DSC) networks based on self-expressive model learn representation matrix, often implemented in terms of fully connected network, in the embedded space. After the learning is finished, representation matrix is used by spectral clustering module to assign labels to clusters. However, such approach ignores complementary information that exist in other layers of the encoder (including the input data themselves). Herein, we apply selected linear subspace clustering algorithm to learn representation matrices from representations learned by all layers of encoder network including the input data. Afterward, we learn a multilayer graph that in a multi-view like manner integrates information from graph Laplacians of all used layers. That improves further performance of selected DSC network. Furthermore, we also provide formulation of our approach to cluster out-of-sample/test data points. We validate proposed approach on four well-known datasets with two DSC networks as baseline models. In almost all the cases, proposed approach achieved statistically significant improvement in three performance metrics. MATLAB code of proposed algorithm is posted on https://github.com/lovro-sinda/MLG-DSC.

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.

Machine learning frameworks such as graph neural networks typically rely on a given, fixed graph to exploit relational inductive biases and thus effectively learn from network data. However, when said graphs are (partially) unobserved, noisy, or dynamic, the problem of inferring graph structure from data becomes relevant. In this paper, we postulate a graph convolutional relationship between the observed and latent graphs, and formulate the graph learning task as a network inverse (deconvolution) problem. In lieu of eigendecomposition-based spectral methods or iterative optimization solutions, we unroll and truncate proximal gradient iterations to arrive at a parameterized neural network architecture that we call a Graph Deconvolution Network (GDN). GDNs can learn a distribution of graphs in a supervised fashion, perform link prediction or edge-weight regression tasks by adapting the loss function, and they are inherently inductive. We corroborate GDN's superior graph recovery performance and its generalization to larger graphs using synthetic data in supervised settings. Furthermore, we demonstrate the robustness and representation power of GDNs on real world neuroimaging and social network datasets.

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.

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.

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.

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.

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does not require computationally expensive higher-order representations in intermediate layers while it still achieves competitive or better performance. In addition, whereas existing methods are limited to equivariance on 3 dimensional spaces, our model is easily scaled to higher-dimensional spaces. We demonstrate the effectiveness of our method on dynamical systems modelling, representation learning in graph autoencoders and predicting molecular properties.

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.

We rigorously study the joint evolution of training dynamics via stochastic gradient descent (SGD) and the spectra of empirical Hessian and gradient matrices. We prove that in two canonical classification tasks for multi-class high-dimensional mixtures and either 1 or 2-layer neural networks, the SGD trajectory rapidly aligns with emerging low-rank outlier eigenspaces of the Hessian and gradient matrices. Moreover, in multi-layer settings this alignment occurs per layer, with the final layer's outlier eigenspace evolving over the course of training, and exhibiting rank deficiency when the SGD converges to sub-optimal classifiers. This establishes some of the rich predictions that have arisen from extensive numerical studies in the last decade about the spectra of Hessian and information matrices over the course of training in overparametrized networks.

Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming representation vectors of its neighboring nodes. Many GNN variants have been proposed and have achieved state-of-the-art results on both node and graph classification tasks. However, despite GNNs revolutionizing graph representation learning, there is limited understanding of their representational properties and limitations. Here, we present a theoretical framework for analyzing the expressive power of GNNs to capture different graph structures. Our results characterize the discriminative power of popular GNN variants, such as Graph Convolutional Networks and GraphSAGE, and show that they cannot learn to distinguish certain simple graph structures. We then develop a simple architecture that is provably the most expressive among the class of GNNs and is as powerful as the Weisfeiler-Lehman graph isomorphism test. We empirically validate our theoretical findings on a number of graph classification benchmarks, and demonstrate that our model achieves state-of-the-art performance.

Graph Neural Networks (GNNs) have been shown to be effective models for different predictive tasks on graph-structured data. Recent work on their expressive power has focused on isomorphism tasks and countable feature spaces. We extend this theoretical framework to include continuous features - which occur regularly in real-world input domains and within the hidden layers of GNNs - and we demonstrate the requirement for multiple aggregation functions in this context. Accordingly, we propose Principal Neighbourhood Aggregation (PNA), a novel architecture combining multiple aggregators with degree-scalers (which generalize the sum aggregator). Finally, we compare the capacity of different models to capture and exploit the graph structure via a novel benchmark containing multiple tasks taken from classical graph theory, alongside existing benchmarks from real-world domains, all of which demonstrate the strength of our model. With this work, we hope to steer some of the GNN research towards new aggregation methods which we believe are essential in the search for powerful and robust models.

Hyperspectral image denoising is unique for the highly similar and correlated spectral information that should be properly considered. However, existing methods show limitations in exploring the spectral correlations across different bands and feature interactions within each band. Besides, the low- and high-level features usually exhibit different importance for different spatial-spectral regions, which is not fully explored for current algorithms as well. In this paper, we present a Mixed Attention Network (MAN) that simultaneously considers the inter- and intra-spectral correlations as well as the interactions between low- and high-level spatial-spectral meaningful features. Specifically, we introduce a multi-head recurrent spectral attention that efficiently integrates the inter-spectral features across all the spectral bands. These features are further enhanced with a progressive spectral channel attention by exploring the intra-spectral relationships. Moreover, we propose an attentive skip-connection that adaptively controls the proportion of the low- and high-level spatial-spectral features from the encoder and decoder to better enhance the aggregated features. Extensive experiments show that our MAN outperforms existing state-of-the-art methods on simulated and real noise settings while maintaining a low cost of parameters and running time.

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.

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.

Graph neural networks (GNNs) have achieved impressive performance in graph domain adaptation. However, extensive source graphs could be unavailable in real-world scenarios due to privacy and storage concerns. To this end, we investigate an underexplored yet practical problem of source-free graph domain adaptation, which transfers knowledge from source models instead of source graphs to a target domain. To solve this problem, we introduce a novel GNN-based approach called Rank and Align (RNA), which ranks graph similarities with spectral seriation for robust semantics learning, and aligns inharmonic graphs with harmonic graphs which close to the source domain for subgraph extraction. In particular, to overcome label scarcity, we employ the spectral seriation algorithm to infer the robust pairwise rankings, which can guide semantic learning using a similarity learning objective. To depict distribution shifts, we utilize spectral clustering and the silhouette coefficient to detect harmonic graphs, which the source model can easily classify. To reduce potential domain discrepancy, we extract domain-invariant subgraphs from inharmonic graphs by an adversarial edge sampling process, which guides the invariant learning of GNNs. Extensive experiments on several benchmark datasets demonstrate the effectiveness of our proposed RNA.

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.

Graph neural networks are popular architectures for graph machine learning, based on iterative computation of node representations of an input graph through a series of invariant transformations. A large class of graph neural networks follow a standard message-passing paradigm: at every layer, each node state is updated based on an aggregate of messages from its neighborhood. In this work, we propose a novel framework for training graph neural networks, where every node is viewed as a player that can choose to either 'listen', 'broadcast', 'listen and broadcast', or to 'isolate'. The standard message propagation scheme can then be viewed as a special case of this framework where every node 'listens and broadcasts' to all neighbors. Our approach offers a more flexible and dynamic message-passing paradigm, where each node can determine its own strategy based on their state, effectively exploring the graph topology while learning. We provide a theoretical analysis of the new message-passing scheme which is further supported by an extensive empirical analysis on a synthetic dataset and on real-world datasets.

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.

An approach to improve neural network interpretability is via clusterability, i.e., splitting a model into disjoint clusters that can be studied independently. We define a measure for clusterability and show that pre-trained models form highly enmeshed clusters via spectral graph clustering. We thus train models to be more modular using a "clusterability loss" function that encourages the formation of non-interacting clusters. Using automated interpretability techniques, we show that our method can help train models that are more modular and learn different, disjoint, and smaller circuits. We investigate CNNs trained on MNIST and CIFAR, small transformers trained on modular addition, and language models. Our approach provides a promising direction for training neural networks that learn simpler functions and are easier to interpret.

Loss explosions in training deep neural networks can nullify multi-million dollar training runs. Conventional monitoring metrics like weight and gradient norms are often lagging and ambiguous predictors, as their values vary dramatically across different models and even between layers of the same model, making it difficult to establish a unified standard for detecting impending failure. We introduce Spectral Alignment (SA), a novel, theoretically-grounded metric that monitors the distributional alignment between layer inputs and the principal singular vectors of weight matrices. We show that a collapse in the sign diversity of this alignment is a powerful early predictor of representational collapse and training divergence. Empirical results on language models demonstrate that monitoring the SA distribution provides a significantly earlier and clearer warning of loss explosions than traditional scalar metrics. SA's low computational overhead makes it a practical tool for safeguarding model training.

Hyperspectral object tracking using snapshot mosaic cameras is emerging as it provides enhanced spectral information alongside spatial data, contributing to a more comprehensive understanding of material properties. Using transformers, which have consistently outperformed convolutional neural networks (CNNs) in learning better feature representations, would be expected to be effective for Hyperspectral object tracking. However, training large transformers necessitates extensive datasets and prolonged training periods. This is particularly critical for complex tasks like object tracking, and the scarcity of large datasets in the hyperspectral domain acts as a bottleneck in achieving the full potential of powerful transformer models. This paper proposes an effective methodology that adapts large pretrained transformer-based foundation models for hyperspectral object tracking. We propose an adaptive, learnable spatial-spectral token fusion module that can be extended to any transformer-based backbone for learning inherent spatial-spectral features in hyperspectral data. Furthermore, our model incorporates a cross-modality training pipeline that facilitates effective learning across hyperspectral datasets collected with different sensor modalities. This enables the extraction of complementary knowledge from additional modalities, whether or not they are present during testing. Our proposed model also achieves superior performance with minimal training iterations.

Recent advancements in operator-type neural networks have shown promising results in approximating the solutions of spatiotemporal Partial Differential Equations (PDEs). However, these neural networks often entail considerable training expenses, and may not always achieve the desired accuracy required in many scientific and engineering disciplines. In this paper, we propose a new Spatiotemporal Fourier Neural Operator (SFNO) that learns maps between Bochner spaces, and a new learning framework to address these issues. This new paradigm leverages wisdom from traditional numerical PDE theory and techniques to refine the pipeline of commonly adopted end-to-end neural operator training and evaluations. Specifically, in the learning problems for the turbulent flow modeling by the Navier-Stokes Equations (NSE), the proposed architecture initiates the training with a few epochs for SFNO, concluding with the freezing of most model parameters. Then, the last linear spectral convolution layer is fine-tuned without the frequency truncation. The optimization uses a negative Sobolev norm for the first time as the loss in operator learning, defined through a reliable functional-type a posteriori error estimator whose evaluation is almost exact thanks to the Parseval identity. This design allows the neural operators to effectively tackle low-frequency errors while the relief of the de-aliasing filter addresses high-frequency errors. Numerical experiments on commonly used benchmarks for the 2D NSE demonstrate significant improvements in both computational efficiency and accuracy, compared to end-to-end evaluation and traditional numerical PDE solvers.

In recent years, there has been a growing interest in deep learning-based pansharpening. Thus far, research has mainly focused on architectures. Nonetheless, model training is an equally important issue. A first problem is the absence of ground truths, unavoidable in pansharpening. This is often addressed by training networks in a reduced resolution domain and using the original data as ground truth, relying on an implicit scale invariance assumption. However, on full resolution images results are often disappointing, suggesting such invariance not to hold. A further problem is the scarcity of training data, which causes a limited generalization ability and a poor performance on off-training test images. In this paper, we propose a full-resolution training framework for deep learning-based pansharpening. The framework is fully general and can be used for any deep learning-based pansharpening model. Training takes place in the high-resolution domain, relying only on the original data, thus avoiding any loss of information. To ensure spectral and spatial fidelity, a suitable two-component loss is defined. The spectral component enforces consistency between the pansharpened output and the low-resolution multispectral input. The spatial component, computed at high-resolution, maximizes the local correlation between each pansharpened band and the panchromatic input. At testing time, the target-adaptive operating modality is adopted, achieving good generalization with a limited computational overhead. Experiments carried out on WorldView-3, WorldView-2, and GeoEye-1 images show that methods trained with the proposed framework guarantee a pretty good performance in terms of both full-resolution numerical indexes and visual quality.

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 .

Graph neural networks (GNNs) achieve remarkable performance in graph machine learning tasks but can be hard to train on large-graph data, where their learning dynamics are not well understood. We investigate the training dynamics of large-graph GNNs using graph neural tangent kernels (GNTKs) and graphons. In the limit of large width, optimization of an overparametrized NN is equivalent to kernel regression on the NTK. Here, we investigate how the GNTK evolves as another independent dimension is varied: the graph size. We use graphons to define limit objects -- graphon NNs for GNNs, and graphon NTKs for GNTKs -- , and prove that, on a sequence of graphs, the GNTKs converge to the graphon NTK. We further prove that the spectrum of the GNTK, which is related to the directions of fastest learning which becomes relevant during early stopping, converges to the spectrum of the graphon NTK. This implies that in the large-graph limit, the GNTK fitted on a graph of moderate size can be used to solve the same task on the large graph, and to infer the learning dynamics of the large-graph GNN. These results are verified empirically on node regression and classification tasks.

Bird sounds possess distinctive spectral structure which may exhibit small shifts in spectrum depending on the bird species and environmental conditions. In this paper, we propose using convolutional recurrent neural networks on the task of automated bird audio detection in real-life environments. In the proposed method, convolutional layers extract high dimensional, local frequency shift invariant features, while recurrent layers capture longer term dependencies between the features extracted from short time frames. This method achieves 88.5% Area Under ROC Curve (AUC) score on the unseen evaluation data and obtains the second place in the Bird Audio Detection challenge.

In this paper, we prove representation bottlenecks of a cascaded convolutional decoder network, considering the capacity of representing different frequency components of an input sample. We conduct the discrete Fourier transform on each channel of the feature map in an intermediate layer of the decoder network. Then, we introduce the rule of the forward propagation of such intermediate-layer spectrum maps, which is equivalent to the forward propagation of feature maps through a convolutional layer. Based on this, we find that each frequency component in the spectrum map is forward propagated independently with other frequency components. Furthermore, we prove two bottlenecks in representing feature spectrums. First, we prove that the convolution operation, the zero-padding operation, and a set of other settings all make a convolutional decoder network more likely to weaken high-frequency components. Second, we prove that the upsampling operation generates a feature spectrum, in which strong signals repetitively appears at certain frequencies.

Deep functional maps have recently emerged as a powerful tool for solving non-rigid shape correspondence tasks. Methods that use this approach combine the power and flexibility of the functional map framework, with data-driven learning for improved accuracy and generality. However, most existing methods in this area restrict the learning aspect only to the feature functions and still rely on axiomatic modeling for formulating the training loss or for functional map regularization inside the networks. This limits both the accuracy and the applicability of the resulting approaches only to scenarios where assumptions of the axiomatic models hold. In this work, we show, for the first time, that both in-network regularization and functional map training can be replaced with data-driven methods. For this, we first train a generative model of functional maps in the spectral domain using score-based generative modeling, built from a large collection of high-quality maps. We then exploit the resulting model to promote the structural properties of ground truth functional maps on new shape collections. Remarkably, we demonstrate that the learned models are category-agnostic, and can fully replace commonly used strategies such as enforcing Laplacian commutativity or orthogonality of functional maps. Our key technical contribution is a novel distillation strategy from diffusion models in the spectral domain. Experiments demonstrate that our learned regularization leads to better results than axiomatic approaches for zero-shot non-rigid shape matching. Our code is available at: https://github.com/daidedou/diffumatch/

A triangular mesh is one of the most popular 3D data representations. As such, the deployment of deep neural networks for mesh processing is widely spread and is increasingly attracting more attention. However, neural networks are prone to adversarial attacks, where carefully crafted inputs impair the model's functionality. The need to explore these vulnerabilities is a fundamental factor in the future development of 3D-based applications. Recently, mesh attacks were studied on the semantic level, where classifiers are misled to produce wrong predictions. Nevertheless, mesh surfaces possess complex geometric attributes beyond their semantic meaning, and their analysis often includes the need to encode and reconstruct the geometry of the shape. We propose a novel framework for a geometric adversarial attack on a 3D mesh autoencoder. In this setting, an adversarial input mesh deceives the autoencoder by forcing it to reconstruct a different geometric shape at its output. The malicious input is produced by perturbing a clean shape in the spectral domain. Our method leverages the spectral decomposition of the mesh along with additional mesh-related properties to obtain visually credible results that consider the delicacy of surface distortions. Our code is publicly available at https://github.com/StolikTomer/SAGA.

Loss of plasticity is a phenomenon where neural networks become more difficult to train during the course of learning. Continual learning algorithms seek to mitigate this effect by sustaining good predictive performance while maintaining network trainability. We develop new techniques for improving continual learning by first reconsidering how initialization can ensure trainability during early phases of learning. From this perspective, we derive new regularization strategies for continual learning that ensure beneficial initialization properties are better maintained throughout training. In particular, we investigate two new regularization techniques for continual learning: (i) Wasserstein regularization toward the initial weight distribution, which is less restrictive than regularizing toward initial weights; and (ii) regularizing weight matrix singular values, which directly ensures gradient diversity is maintained throughout training. We present an experimental analysis that shows these alternative regularizers can improve continual learning performance across a range of supervised learning tasks and model architectures. The alternative regularizers prove to be less sensitive to hyperparameters while demonstrating better training in individual tasks, sustaining trainability as new tasks arrive, and achieving better generalization performance.

Recent developments in Parameter-Efficient Fine-Tuning (PEFT) methods for pretrained deep neural networks have captured widespread interest. In this work, we study the enhancement of current PEFT methods by incorporating the spectral information of pretrained weight matrices into the fine-tuning procedure. We investigate two spectral adaptation mechanisms, namely additive tuning and orthogonal rotation of the top singular vectors, both are done via first carrying out Singular Value Decomposition (SVD) of pretrained weights and then fine-tuning the top spectral space. We provide a theoretical analysis of spectral fine-tuning and show that our approach improves the rank capacity of low-rank adapters given a fixed trainable parameter budget. We show through extensive experiments that the proposed fine-tuning model enables better parameter efficiency and tuning performance as well as benefits multi-adapter fusion. The code will be open-sourced for reproducibility.

Deep learning techniques are increasingly applied to scientific problems, where the precision of networks is crucial. Despite being deemed as universal function approximators, neural networks, in practice, struggle to reduce the prediction errors below O(10^{-5}) even with large network size and extended training iterations. To address this issue, we developed the multi-stage neural networks that divides the training process into different stages, with each stage using a new network that is optimized to fit the residue from the previous stage. Across successive stages, the residue magnitudes decreases substantially and follows an inverse power-law relationship with the residue frequencies. The multi-stage neural networks effectively mitigate the spectral biases associated with regular neural networks, enabling them to capture the high frequency feature of target functions. We demonstrate that the prediction error from the multi-stage training for both regression problems and physics-informed neural networks can nearly reach the machine-precision O(10^{-16}) of double-floating point within a finite number of iterations. Such levels of accuracy are rarely attainable using single neural networks alone.

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.

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.

Data augmentation is a crucial component in training neural networks to overcome the limitation imposed by data size, and several techniques have been studied for time series. Although these techniques are effective in certain tasks, they have yet to be generalized to time series benchmarks. We find that current data augmentation techniques ruin the core information contained within the frequency domain. To address this issue, we propose a simple strategy to preserve spectral information (SimPSI) in time series data augmentation. SimPSI preserves the spectral information by mixing the original and augmented input spectrum weighted by a preservation map, which indicates the importance score of each frequency. Specifically, our experimental contributions are to build three distinct preservation maps: magnitude spectrum, saliency map, and spectrum-preservative map. We apply SimPSI to various time series data augmentations and evaluate its effectiveness across a wide range of time series benchmarks. Our experimental results support that SimPSI considerably enhances the performance of time series data augmentations by preserving core spectral information. The source code used in the paper is available at https://github.com/Hyun-Ryu/simpsi.

The success of deep neural networks for pan-sharpening is commonly in a form of black box, lacking transparency and interpretability. To alleviate this issue, we propose a novel model-driven deep unfolding framework with image reasoning prior tailored for the pan-sharpening task. Different from existing unfolding solutions that deliver the proximal operator networks as the uncertain and vague priors, our framework is motivated by the content reasoning ability of masked autoencoders (MAE) with insightful designs. Specifically, the pre-trained MAE with spatial masking strategy, acting as intrinsic reasoning prior, is embedded into unfolding architecture. Meanwhile, the pre-trained MAE with spatial-spectral masking strategy is treated as the regularization term within loss function to constrain the spatial-spectral consistency. Such designs penetrate the image reasoning prior into deep unfolding networks while improving its interpretability and representation capability. The uniqueness of our framework is that the holistic learning process is explicitly integrated with the inherent physical mechanism underlying the pan-sharpening task. Extensive experiments on multiple satellite datasets demonstrate the superiority of our method over the existing state-of-the-art approaches. Code will be released at https://manman1995.github.io/.

In this paper, we propose a new measure to gauge the complexity of image classification problems. Given an annotated image dataset, our method computes a complexity measure called the cumulative spectral gradient (CSG) which strongly correlates with the test accuracy of convolutional neural networks (CNN). The CSG measure is derived from the probabilistic divergence between classes in a spectral clustering framework. We show that this metric correlates with the overall separability of the dataset and thus its inherent complexity. As will be shown, our metric can be used for dataset reduction, to assess which classes are more difficult to disentangle, and approximate the accuracy one could expect to get with a CNN. Results obtained on 11 datasets and three CNN models reveal that our method is more accurate and faster than previous complexity measures.

In this paper, we propose the Self-Attention Generative Adversarial Network (SAGAN) which allows attention-driven, long-range dependency modeling for image generation tasks. Traditional convolutional GANs generate high-resolution details as a function of only spatially local points in lower-resolution feature maps. In SAGAN, details can be generated using cues from all feature locations. Moreover, the discriminator can check that highly detailed features in distant portions of the image are consistent with each other. Furthermore, recent work has shown that generator conditioning affects GAN performance. Leveraging this insight, we apply spectral normalization to the GAN generator and find that this improves training dynamics. The proposed SAGAN achieves the state-of-the-art results, boosting the best published Inception score from 36.8 to 52.52 and reducing Frechet Inception distance from 27.62 to 18.65 on the challenging ImageNet dataset. Visualization of the attention layers shows that the generator leverages neighborhoods that correspond to object shapes rather than local regions of fixed shape.

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.

Existing methods of pruning deep neural networks focus on removing unnecessary parameters of the trained network and fine tuning the model afterwards to find a good solution that recovers the initial performance of the trained model. Unlike other works, our method pays special attention to the quality of the solution in the compressed model and inference computation time by pruning neurons. The proposed algorithm directs the parameters of the compressed model toward a flatter solution by exploring the spectral radius of Hessian which results in better generalization on unseen data. Moreover, the method does not work with a pre-trained network and performs training and pruning simultaneously. Our result shows that it improves the state-of-the-art results on neuron compression. The method is able to achieve very small networks with small accuracy degradation across different neural network models.

Although Kolmogorov-Arnold based interpretable networks (KAN) have strong theoretical expressiveness, they face significant parameter explosion and high-frequency feature capture challenges in high-dimensional tasks. To address this issue, we propose the Kolmogorov-Arnold-Fourier Network (KAF), which effectively integrates trainable Random Fourier Features (RFF) and a novel hybrid GELU-Fourier activation mechanism to balance parameter efficiency and spectral representation capabilities. Our key technical contributions include: (1) merging KAN's dual-matrix structure through matrix association properties to substantially reduce parameters; (2) introducing learnable RFF initialization strategies to eliminate spectral distortion in high-dimensional approximation tasks; (3) implementing an adaptive hybrid activation function that progressively enhances frequency representation during the training process. Comprehensive experiments demonstrate the superiority of our KAF across various domains including vision, NLP, audio processing, and differential equation-solving tasks, effectively combining theoretical interpretability with practical utility and computational efficiency.

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.

Harmonic retrieval techniques are the foundation of radio channel sounding, estimation and modeling. This paper introduces a Deep Learning approach for two-dimensional spectral estimation from frequency and time samples of a radio channel transfer function. Our work can estimate two-dimensional parameters from a signal containing an unknown number of paths. In contrast to existing deep learning-based methods, the signal parameters are not estimated via classification but instead in a quasi-grid-free manner. This alleviates the bias, spectral leakage, and ghost targets that grid-based approaches inherently produce. The proposed architecture also reliably estimates the number of spectral components in the measurement. Hence, the architecture jointly solves the model order selection problem and the parameter estimation task. Additionally, we propose a multi-channel windowing of the data during preprocessing, increasing the resulting estimator's robustness. We verify the performance compared to existing harmonic retrieval methods and also show how it can be integrated into an existing maximum likelihood estimator for efficient initialization of a gradient-based iteration.

In this paper we propose a new method of speaker diarization that employs a deep learning architecture to learn speaker embeddings. In contrast to the traditional approaches that build their speaker embeddings using manually hand-crafted spectral features, we propose to train for this purpose a recurrent convolutional neural network applied directly on magnitude spectrograms. To compare our approach with the state of the art, we collect and release for the public an additional dataset of over 6 hours of fully annotated broadcast material. The results of our evaluation on the new dataset and three other benchmark datasets show that our proposed method significantly outperforms the competitors and reduces diarization error rate by a large margin of over 30% with respect to the baseline.

Recent success in training deep neural networks have prompted active investigation into the features learned on their intermediate layers. Such research is difficult because it requires making sense of non-linear computations performed by millions of parameters, but valuable because it increases our ability to understand current models and create improved versions of them. In this paper we investigate the extent to which neural networks exhibit what we call convergent learning, which is when the representations learned by multiple nets converge to a set of features which are either individually similar between networks or where subsets of features span similar low-dimensional spaces. We propose a specific method of probing representations: training multiple networks and then comparing and contrasting their individual, learned representations at the level of neurons or groups of neurons. We begin research into this question using three techniques to approximately align different neural networks on a feature level: a bipartite matching approach that makes one-to-one assignments between neurons, a sparse prediction approach that finds one-to-many mappings, and a spectral clustering approach that finds many-to-many mappings. This initial investigation reveals a few previously unknown properties of neural networks, and we argue that future research into the question of convergent learning will yield many more. The insights described here include (1) that some features are learned reliably in multiple networks, yet other features are not consistently learned; (2) that units learn to span low-dimensional subspaces and, while these subspaces are common to multiple networks, the specific basis vectors learned are not; (3) that the representation codes show evidence of being a mix between a local code and slightly, but not fully, distributed codes across multiple units.

Pixel-wise predictions are required in a wide variety of tasks such as image restoration, image segmentation, or disparity estimation. Common models involve several stages of data resampling, in which the resolution of feature maps is first reduced to aggregate information and then increased to generate a high-resolution output. Previous works have shown that resampling operations are subject to artifacts such as aliasing. During downsampling, aliases have been shown to compromise the prediction stability of image classifiers. During upsampling, they have been leveraged to detect generated content. Yet, the effect of aliases during upsampling has not yet been discussed w.r.t. the stability and robustness of pixel-wise predictions. While falling under the same term (aliasing), the challenges for correct upsampling in neural networks differ significantly from those during downsampling: when downsampling, some high frequencies can not be correctly represented and have to be removed to avoid aliases. However, when upsampling for pixel-wise predictions, we actually require the model to restore such high frequencies that can not be encoded in lower resolutions. The application of findings from signal processing is therefore a necessary but not a sufficient condition to achieve the desirable output. In contrast, we find that the availability of large spatial context during upsampling allows to provide stable, high-quality pixel-wise predictions, even when fully learning all filter weights.

Recently proposed Graph Neural Networks (GNNs) for vertex clustering are trained with an unsupervised minimum cut objective, approximated by a Spectral Clustering (SC) relaxation. However, the SC relaxation is loose and, while it offers a closed-form solution, it also yields overly smooth cluster assignments that poorly separate the vertices. In this paper, we propose a GNN model that computes cluster assignments by optimizing a tighter relaxation of the minimum cut based on graph total variation (GTV). The cluster assignments can be used directly to perform vertex clustering or to implement graph pooling in a graph classification framework. Our model consists of two core components: i) a message-passing layer that minimizes the ell_1 distance in the features of adjacent vertices, which is key to achieving sharp transitions between clusters; ii) an unsupervised loss function that minimizes the GTV of the cluster assignments while ensuring balanced partitions. Experimental results show that our model outperforms other GNNs for vertex clustering and graph classification.

Designing effective strategies for controlling epidemic spread by vaccination is an important question in epidemiology, especially in the early stages when vaccines are limited. This is a challenging question when the contact network is very heterogeneous, and strategies based on controlling network properties, such as the degree and spectral radius, have been shown to be effective. Implementation of such strategies requires detailed information on the contact structure, which might be sensitive in many applications. Our focus here is on choosing effective vaccination strategies when the edges are sensitive and differential privacy guarantees are needed. Our main contributions are (varepsilon,delta)-differentially private algorithms for designing vaccination strategies by reducing the maximum degree and spectral radius. Our key technique is a private algorithm for the multi-set multi-cover problem, which we use for controlling network properties. We evaluate privacy-utility tradeoffs of our algorithms on multiple synthetic and real-world networks, and show their effectiveness.

In this work we address the problem of landmark-based segmentation for anatomical structures. We propose HybridGNet, an encoder-decoder neural architecture which combines standard convolutions for image feature encoding, with graph convolutional neural networks to decode plausible representations of anatomical structures. We benchmark the proposed architecture considering other standard landmark and pixel-based models for anatomical segmentation in chest x-ray images, and found that HybridGNet is more robust to image occlusions. We also show that it can be used to construct landmark-based segmentations from pixel level annotations. Our experimental results suggest that HybridGNet produces accurate and anatomically plausible landmark-based segmentations, by naturally incorporating shape constraints within the decoding process via spectral convolutions.

Attention mechanism, especially channel attention, has gained great success in the computer vision field. Many works focus on how to design efficient channel attention mechanisms while ignoring a fundamental problem, i.e., channel attention mechanism uses scalar to represent channel, which is difficult due to massive information loss. In this work, we start from a different view and regard the channel representation problem as a compression process using frequency analysis. Based on the frequency analysis, we mathematically prove that the conventional global average pooling is a special case of the feature decomposition in the frequency domain. With the proof, we naturally generalize the compression of the channel attention mechanism in the frequency domain and propose our method with multi-spectral channel attention, termed as FcaNet. FcaNet is simple but effective. We can change a few lines of code in the calculation to implement our method within existing channel attention methods. Moreover, the proposed method achieves state-of-the-art results compared with other channel attention methods on image classification, object detection, and instance segmentation tasks. Our method could consistently outperform the baseline SENet, with the same number of parameters and the same computational cost. Our code and models will are publicly available at https://github.com/cfzd/FcaNet.

Recent advancements in visualizing deep neural networks provide insights into their structures and mesh extraction from Continuous Piecewise Affine (CPWA) functions. Meanwhile, developments in neural surface representation learning incorporate non-linear positional encoding, addressing issues like spectral bias; however, this poses challenges in applying mesh extraction techniques based on CPWA functions. Focusing on trilinear interpolating methods as positional encoding, we present theoretical insights and an analytical mesh extraction, showing the transformation of hypersurfaces to flat planes within the trilinear region under the eikonal constraint. Moreover, we introduce a method for approximating intersecting points among three hypersurfaces contributing to broader applications. We empirically validate correctness and parsimony through chamfer distance and efficiency, and angular distance, while examining the correlation between the eikonal loss and the planarity of the hypersurfaces.

Recent years have witnessed the great success of Graph Neural Networks (GNNs) in handling graph-related tasks. However, MLPs remain the primary workhorse for practical industrial applications due to their desirable inference efficiency and scalability. To reduce their gaps, one can directly distill knowledge from a well-designed teacher GNN to a student MLP, which is termed as GNN-to-MLP distillation. However, the process of distillation usually entails a loss of information, and ``which knowledge patterns of GNNs are more likely to be left and distilled into MLPs?" becomes an important question. In this paper, we first factorize the knowledge learned by GNNs into low- and high-frequency components in the spectral domain and then derive their correspondence in the spatial domain. Furthermore, we identified a potential information drowning problem for existing GNN-to-MLP distillation, i.e., the high-frequency knowledge of the pre-trained GNNs may be overwhelmed by the low-frequency knowledge during distillation; we have described in detail what it represents, how it arises, what impact it has, and how to deal with it. In this paper, we propose an efficient Full-Frequency GNN-to-MLP (FF-G2M) distillation framework, which extracts both low-frequency and high-frequency knowledge from GNNs and injects it into MLPs. Extensive experiments show that FF-G2M improves over the vanilla MLPs by 12.6% and outperforms its corresponding teacher GNNs by 2.6% averaged over six graph datasets and three common GNN architectures.

This work presents dyGRASS, an efficient dynamic algorithm for spectral sparsification of large undirected graphs that undergo streaming edge insertions and deletions. At its core, dyGRASS employs a random-walk-based method to efficiently estimate node-to-node distances in both the original graph (for decremental update) and its sparsifier (for incremental update). For incremental updates, dyGRASS enables the identification of spectrally critical edges among the updates to capture the latest structural changes. For decremental updates, dyGRASS facilitates the recovery of important edges from the original graph back into the sparsifier. To further enhance computational efficiency, dyGRASS employs a GPU-based non-backtracking random walk scheme that allows multiple walkers to operate simultaneously across various target updates. This parallelization significantly improves both the performance and scalability of the proposed dyGRASS framework. Our comprehensive experimental evaluations reveal that dyGRASS achieves approximately a 10x speedup compared to the state-of-the-art incremental sparsification (inGRASS) algorithm while eliminating the setup overhead and improving solution quality in incremental spectral sparsification tasks. Moreover, dyGRASS delivers high efficiency and superior solution quality for fully dynamic graph sparsification, accommodating both edge insertions and deletions across a diverse range of graph instances originating from integrated circuit simulations, finite element analysis, and social networks.

The advent of Large Models marks a new era in machine learning, significantly outperforming smaller models by leveraging vast datasets to capture and synthesize complex patterns. Despite these advancements, the exploration into scaling, especially in the audio generation domain, remains limited, with previous efforts didn't extend into the high-fidelity (HiFi) 44.1kHz domain and suffering from both spectral discontinuities and blurriness in the high-frequency domain, alongside a lack of robustness against out-of-domain data. These limitations restrict the applicability of models to diverse use cases, including music and singing generation. Our work introduces Enhanced Various Audio Generation via Scalable Generative Adversarial Networks (EVA-GAN), yields significant improvements over previous state-of-the-art in spectral and high-frequency reconstruction and robustness in out-of-domain data performance, enabling the generation of HiFi audios by employing an extensive dataset of 36,000 hours of 44.1kHz audio, a context-aware module, a Human-In-The-Loop artifact measurement toolkit, and expands the model to approximately 200 million parameters. Demonstrations of our work are available at https://double-blind-eva-gan.cc.

Detecting fake images is becoming a major goal of computer vision. This need is becoming more and more pressing with the continuous improvement of synthesis methods based on Generative Adversarial Networks (GAN), and even more with the appearance of powerful methods based on Diffusion Models (DM). Towards this end, it is important to gain insight into which image features better discriminate fake images from real ones. In this paper we report on our systematic study of a large number of image generators of different families, aimed at discovering the most forensically relevant characteristics of real and generated images. Our experiments provide a number of interesting observations and shed light on some intriguing properties of synthetic images: (1) not only the GAN models but also the DM and VQ-GAN (Vector Quantized Generative Adversarial Networks) models give rise to visible artifacts in the Fourier domain and exhibit anomalous regular patterns in the autocorrelation; (2) when the dataset used to train the model lacks sufficient variety, its biases can be transferred to the generated images; (3) synthetic and real images exhibit significant differences in the mid-high frequency signal content, observable in their radial and angular spectral power distributions.

The Copernicus Sentinel-2 program now provides multispectral images at a global scale with a high revisit rate. In this paper we explore the usage of convolutional neural networks for urban change detection using such multispectral images. We first present the new change detection dataset that was used for training the proposed networks, which will be openly available to serve as a benchmark. The Onera Satellite Change Detection (OSCD) dataset is composed of pairs of multispectral aerial images, and the changes were manually annotated at pixel level. We then propose two architectures to detect changes, Siamese and Early Fusion, and compare the impact of using different numbers of spectral channels as inputs. These architectures are trained from scratch using the provided dataset.

One of the decisions that arise when designing a neural network for any application is how the data should be represented in order to be presented to, and possibly generated by, a neural network. For audio, the choice is less obvious than it seems to be for visual images, and a variety of representations have been used for different applications including the raw digitized sample stream, hand-crafted features, machine discovered features, MFCCs and variants that include deltas, and a variety of spectral representations. This paper reviews some of these representations and issues that arise, focusing particularly on spectrograms for generating audio using neural networks for style transfer.

Recent successful applications of convolutional neural networks (CNNs) to audio classification and speech recognition have motivated the search for better input representations for more efficient training. Visual displays of an audio signal, through various time-frequency representations such as spectrograms offer a rich representation of the temporal and spectral structure of the original signal. In this letter, we compare various popular signal processing methods to obtain this representation, such as short-time Fourier transform (STFT) with linear and Mel scales, constant-Q transform (CQT) and continuous Wavelet transform (CWT), and assess their impact on the classification performance of two environmental sound datasets using CNNs. This study supports the hypothesis that time-frequency representations are valuable in learning useful features for sound classification. Moreover, the actual transformation used is shown to impact the classification accuracy, with Mel-scaled STFT outperforming the other discussed methods slightly and baseline MFCC features to a large degree. Additionally, we observe that the optimal window size during transformation is dependent on the characteristics of the audio signal and architecturally, 2D convolution yielded better results in most cases compared to 1D.

In solving partial differential equations (PDEs), Fourier Neural Operators (FNOs) have exhibited notable effectiveness compared to Convolutional Neural Networks (CNNs). This paper presents clear empirical evidence through spectral analysis to elucidate the superiority of FNO over CNNs: FNO is significantly more capable of learning low-frequencies. This empirical evidence also unveils FNO's distinct low-frequency bias, which limits FNO's effectiveness in learning high-frequency information from PDE data. To tackle this challenge, we introduce SpecBoost, an ensemble learning framework that employs multiple FNOs to better capture high-frequency information. Specifically, a secondary FNO is utilized to learn the overlooked high-frequency information from the prediction residual of the initial FNO. Experiments demonstrate that SpecBoost noticeably enhances FNO's prediction accuracy on diverse PDE applications, achieving an up to 71% improvement.

Deep learning is widely used in wireless communications but struggles with fixed neural network sizes, which limit their adaptability in environments where the number of users and antennas varies. To overcome this, this paper introduced a generalization strategy for precoding and power allocation in scalable wireless networks. Initially, we employ an innovative approach to abstract the wireless network into a homogeneous graph. This primarily focuses on bypassing the heterogeneous features between transmitter (TX) and user entities to construct a virtual homogeneous graph serving optimization objectives, thereby enabling all nodes in the virtual graph to share the same neural network. This "TX entity" is known as a base station (BS) in cellular networks and an access point (AP) in cell-free networks. Subsequently, we design a universal graph neural network, termed the information carrying graph neural network (ICGNN), to capture and integrate information from this graph, maintaining permutation invariance. Lastly, using ICGNN as the core algorithm, we tailor the neural network's input and output for specific problem requirements and validate its performance in two scenarios: 1) in cellular networks, we develop a matrix-inverse-free multi-user multi-input multi-output (MU-MIMO) precoding scheme using the conjugate gradient (CG) method, adaptable to varying user and antenna numbers; 2) in a cell-free network, facing dynamic variations in the number of users served by APs, the number of APs serving each user, and the number of antennas per AP, we propose a universal power allocation scheme. Simulations demonstrate that the proposed approach not only significantly reduces computational complexity but also achieves, and potentially exceeds, the spectral efficiency (SE) of conventional algorithms.

Graph Neural Networks (GNNs) are popular models for graph learning problems. GNNs show strong empirical performance in many practical tasks. However, the theoretical properties have not been completely elucidated. In this paper, we investigate whether GNNs can exploit the graph structure from the perspective of the expressive power of GNNs. In our analysis, we consider graph generation processes that are controlled by hidden (or latent) node features, which contain all information about the graph structure. A typical example of this framework is kNN graphs constructed from the hidden features. In our main results, we show that GNNs can recover the hidden node features from the input graph alone, even when all node features, including the hidden features themselves and any indirect hints, are unavailable. GNNs can further use the recovered node features for downstream tasks. These results show that GNNs can fully exploit the graph structure by themselves, and in effect, GNNs can use both the hidden and explicit node features for downstream tasks. In the experiments, we confirm the validity of our results by showing that GNNs can accurately recover the hidden features using a GNN architecture built based on our theoretical analysis.

Recent studies have drawn attention to the untapped potential of the "star operation" (element-wise multiplication) in network design. While intuitive explanations abound, the foundational rationale behind its application remains largely unexplored. Our study attempts to reveal the star operation's ability to map inputs into high-dimensional, non-linear feature spaces -- akin to kernel tricks -- without widening the network. We further introduce StarNet, a simple yet powerful prototype, demonstrating impressive performance and low latency under compact network structure and efficient budget. Like stars in the sky, the star operation appears unremarkable but holds a vast universe of potential. Our work encourages further exploration across tasks, with codes available at https://github.com/ma-xu/Rewrite-the-Stars.

Large sky spectroscopic surveys have reached the scale of photometric surveys in terms of sample sizes and data complexity. These huge datasets require efficient, accurate, and flexible automated tools for data analysis and science exploitation. We present the Galaxy Spectra Network/GaSNet-II, a supervised multi-network deep learning tool for spectra classification and redshift prediction. GaSNet-II can be trained to identify a customized number of classes and optimize the redshift predictions for classified objects in each of them. It also provides redshift errors, using a network-of-networks that reproduces a Monte Carlo test on each spectrum, by randomizing their weight initialization. As a demonstration of the capability of the deep learning pipeline, we use 260k Sloan Digital Sky Survey spectra from Data Release 16, separated into 13 classes including 140k galactic, and 120k extragalactic objects. GaSNet-II achieves 92.4% average classification accuracy over the 13 classes (larger than 90% for the majority of them), and an average redshift error of approximately 0.23% for galaxies and 2.1% for quasars. We further train/test the same pipeline to classify spectra and predict redshifts for a sample of 200k 4MOST mock spectra and 21k publicly released DESI spectra. On 4MOST mock data, we reach 93.4% accuracy in 10-class classification and an average redshift error of 0.55% for galaxies and 0.3% for active galactic nuclei. On DESI data, we reach 96% accuracy in (star/galaxy/quasar only) classification and an average redshift error of 2.8% for galaxies and 4.8% for quasars, despite the small sample size available. GaSNet-II can process ~40k spectra in less than one minute, on a normal Desktop GPU. This makes the pipeline particularly suitable for real-time analyses of Stage-IV survey observations and an ideal tool for feedback loops aimed at night-by-night survey strategy optimization.

Neural networks have achieved tremendous success in a large variety of applications. However, their memory footprint and computational demand can render them impractical in application settings with limited hardware or energy resources. In this work, we propose a novel algorithm to find efficient low-rank subnetworks. Remarkably, these subnetworks are determined and adapted already during the training phase and the overall time and memory resources required by both training and evaluating them are significantly reduced. The main idea is to restrict the weight matrices to a low-rank manifold and to update the low-rank factors rather than the full matrix during training. To derive training updates that are restricted to the prescribed manifold, we employ techniques from dynamic model order reduction for matrix differential equations. This allows us to provide approximation, stability, and descent guarantees. Moreover, our method automatically and dynamically adapts the ranks during training to achieve the desired approximation accuracy. The efficiency of the proposed method is demonstrated through a variety of numerical experiments on fully-connected and convolutional networks.

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%.

Deep learning has revolutionized many machine learning tasks in recent years, ranging from image classification and video processing to speech recognition and natural language understanding. The data in these tasks are typically represented in the Euclidean space. However, there is an increasing number of applications where data are generated from non-Euclidean domains and are represented as graphs with complex relationships and interdependency between objects. The complexity of graph data has imposed significant challenges on existing machine learning algorithms. Recently, many studies on extending deep learning approaches for graph data have emerged. In this survey, we provide a comprehensive overview of graph neural networks (GNNs) in data mining and machine learning fields. We propose a new taxonomy to divide the state-of-the-art graph neural networks into four categories, namely recurrent graph neural networks, convolutional graph neural networks, graph autoencoders, and spatial-temporal graph neural networks. We further discuss the applications of graph neural networks across various domains and summarize the open source codes, benchmark data sets, and model evaluation of graph neural networks. Finally, we propose potential research directions in this rapidly growing field.

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.

Hyperspectral pansharpening has received much attention in recent years due to technological and methodological advances that open the door to new application scenarios. However, research on this topic is only now gaining momentum. The most popular methods are still borrowed from the more mature field of multispectral pansharpening and often overlook the unique challenges posed by hyperspectral data fusion, such as i) the very large number of bands, ii) the overwhelming noise in selected spectral ranges, iii) the significant spectral mismatch between panchromatic and hyperspectral components, iv) a typically high resolution ratio. Imprecise data modeling especially affects spectral fidelity. Even state-of-the-art methods perform well in certain spectral ranges and much worse in others, failing to ensure consistent quality across all bands, with the risk of generating unreliable results. Here, we propose a hyperspectral pansharpening method that explicitly addresses this problem and ensures uniform spectral quality. To this end, a single lightweight neural network is used, with weights that adapt on the fly to each band. During fine-tuning, the spatial loss is turned on and off to ensure a fast convergence of the spectral loss to the desired level, according to a hysteresis-like dynamic. Furthermore, the spatial loss itself is appropriately redefined to account for nonlinear dependencies between panchromatic and spectral bands. Overall, the proposed method is fully unsupervised, with no prior training on external data, flexible, and low-complexity. Experiments on a recently published benchmarking toolbox show that it ensures excellent sharpening quality, competitive with the state-of-the-art, consistently across all bands. The software code and the full set of results are shared online on https://github.com/giu-guarino/rho-PNN.

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.

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.

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.

Random walks are widely used for mining networks due to the computational efficiency of computing them. For instance, graph representation learning learns a d-dimensional embedding space, so that the nodes that tend to co-occur on random walks (a proxy of being in the same network neighborhood) are close in the embedding space. Specific local network topology (i.e., structure) influences the co-occurrence of nodes on random walks, so random walks of limited length capture only partial topological information, hence diminishing the performance of downstream methods. We explicitly capture all topological neighborhood information and improve performance by introducing orbit adjacencies that quantify the adjacencies of two nodes as co-occurring on a given pair of graphlet orbits, which are symmetric positions on graphlets (small, connected, non-isomorphic, induced subgraphs of a large network). Importantly, we mathematically prove that random walks on up to k nodes capture only a subset of all the possible orbit adjacencies for up to k-node graphlets. Furthermore, we enable orbit adjacency-based analysis of networks by developing an efficient GRaphlet-orbit ADjacency COunter (GRADCO), which exhaustively computes all 28 orbit adjacency matrices for up to four-node graphlets. Note that four-node graphlets suffice, because real networks are usually small-world. In large networks on around 20,000 nodes, GRADCOcomputesthe28matricesinminutes. Onsixrealnetworksfromvarious domains, we compare the performance of node-label predictors obtained by using the network embeddings based on our orbit adjacencies to those based on random walks. We find that orbit adjacencies, which include those unseen by random walks, outperform random walk-based adjacencies, demonstrating the importance of the inclusion of the topological neighborhood information that is unseen by random walks.

Node features and structural information of a graph are both crucial for semi-supervised node classification problems. A variety of graph neural network (GNN) based approaches have been proposed to tackle these problems, which typically determine output labels through feature aggregation. This can be problematic, as it implies conditional independence of output nodes given hidden representations, despite their direct connections in the graph. To learn the direct influence among output nodes in a graph, we propose the Explicit Pairwise Factorized Graph Neural Network (EPFGNN), which models the whole graph as a partially observed Markov Random Field. It contains explicit pairwise factors to model output-output relations and uses a GNN backbone to model input-output relations. To balance model complexity and expressivity, the pairwise factors have a shared component and a separate scaling coefficient for each edge. We apply the EM algorithm to train our model, and utilize a star-shaped piecewise likelihood for the tractable surrogate objective. We conduct experiments on various datasets, which shows that our model can effectively improve the performance for semi-supervised node classification on graphs.

We propose a novel spectral generative modeling framework for natural language processing that jointly learns a global time varying Fourier dictionary and per token mixing coefficients, replacing the ubiquitous self attention mechanism in transformer architectures. By enforcing reconstruction losses in both the time domain (embedding reconstruction) and the frequency domain (via Short Time Fourier Transform magnitude matching) alongside a standard language modeling objective, and fitting a Gaussian Mixture Model (GMM) prior over the learned mixing vectors, our approach achieves competitive perplexity and generation quality on standard benchmarks such as WikiText2 and Penn Treebank. In contrast to the quadratic computation complexity of self attention, our method operates with linear complexity, delivering substantial efficiency gains. We demonstrate that spectral dictionary models can achieve competitive performance compared to transformer baselines while significantly reducing inference latency and memory footprint, offering a compelling alternative for scalable language modeling.

Graphs are essential data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which predict properties or classes for the entire graph, are critical for applications, such as molecular property prediction and subgraph counting. Graph Neural Networks (GNNs) have shown promise in these tasks, but their evaluations are often limited to narrow datasets, tasks, and inconsistent experimental setups, restricting their generalizability. To address these limitations, we propose a unified evaluation framework for graph-level GNNs. This framework provides a standardized setting to evaluate GNNs across diverse datasets, various graph tasks (e.g., graph classification and regression), and challenging scenarios, including noisy, imbalanced, and few-shot graphs. Additionally, we propose a novel GNN model with enhanced expressivity and generalization capabilities. Specifically, we enhance the expressivity of GNNs through a k-path rooted subgraph approach, enabling the model to effectively count subgraphs (e.g., paths and cycles). Moreover, we introduce a unified graph contrastive learning algorithm for graphs across diverse domains, which adaptively removes unimportant edges to augment graphs, thereby significantly improving generalization performance. Extensive experiments demonstrate that our model achieves superior performance against fourteen effective baselines across twenty-seven graph datasets, establishing it as a robust and generalizable model for graph-level tasks.

We present Neural Spectral Methods, a technique to solve parametric Partial Differential Equations (PDEs), grounded in classical spectral methods. Our method uses orthogonal bases to learn PDE solutions as mappings between spectral coefficients. In contrast to current machine learning approaches which enforce PDE constraints by minimizing the numerical quadrature of the residuals in the spatiotemporal domain, we leverage Parseval's identity and introduce a new training strategy through a spectral loss. Our spectral loss enables more efficient differentiation through the neural network, and substantially reduces training complexity. At inference time, the computational cost of our method remains constant, regardless of the spatiotemporal resolution of the domain. Our experimental results demonstrate that our method significantly outperforms previous machine learning approaches in terms of speed and accuracy by one to two orders of magnitude on multiple different problems. When compared to numerical solvers of the same accuracy, our method demonstrates a 10times increase in performance speed.

Modeling radio propagation is essential for wireless network design and performance optimization. Traditional methods rely on physics models of radio propagation, which can be inaccurate or inflexible. In this work, we propose using graph neural networks to learn radio propagation behaviors directly from real-world network data. Our approach converts the radio propagation environment into a graph representation, with nodes corresponding to locations and edges representing spatial and ray-tracing relationships between locations. The graph is generated by converting images of the environment into a graph structure, with specific relationships between nodes. The model is trained on this graph representation, using sensor measurements as target data. We demonstrate that the graph neural network, which learns to predict radio propagation directly from data, achieves competitive performance compared to traditional heuristic models. This data-driven approach outperforms classic numerical solvers in terms of both speed and accuracy. To the best of our knowledge, we are the first to apply graph neural networks to real-world radio propagation data to generate coverage maps, enabling generative models of signal propagation with point measurements only.

We introduce a convolutional neural network that operates directly on graphs. These networks allow end-to-end learning of prediction pipelines whose inputs are graphs of arbitrary size and shape. The architecture we present generalizes standard molecular feature extraction methods based on circular fingerprints. We show that these data-driven features are more interpretable, and have better predictive performance on a variety of tasks.

In this work we develop a new method, named Sub-graph Permutation Equivariant Networks (SPEN), which provides a framework for building graph neural networks that operate on sub-graphs, while using a base update function that is permutation equivariant, that are equivariant to a novel choice of automorphism group. Message passing neural networks have been shown to be limited in their expressive power and recent approaches to over come this either lack scalability or require structural information to be encoded into the feature space. The general framework presented here overcomes the scalability issues associated with global permutation equivariance by operating more locally on sub-graphs. In addition, through operating on sub-graphs the expressive power of higher-dimensional global permutation equivariant networks is improved; this is due to fact that two non-distinguishable graphs often contain distinguishable sub-graphs. Furthermore, the proposed framework only requires a choice of k-hops for creating ego-network sub-graphs and a choice of representation space to be used for each layer, which makes the method easily applicable across a range of graph based domains. We experimentally validate the method on a range of graph benchmark classification tasks, demonstrating statistically indistinguishable results from the state-of-the-art on six out of seven benchmarks. Further, we demonstrate that the use of local update functions offers a significant improvement in GPU memory over global methods.

Cycle consistency has long been exploited as a powerful prior for jointly optimizing maps within a collection of shapes. In this paper, we investigate its utility in the approaches of Deep Functional Maps, which are considered state-of-the-art in non-rigid shape matching. We first justify that under certain conditions, the learned maps, when represented in the spectral domain, are already cycle consistent. Furthermore, we identify the discrepancy that spectrally consistent maps are not necessarily spatially, or point-wise, consistent. In light of this, we present a novel design of unsupervised Deep Functional Maps, which effectively enforces the harmony of learned maps under the spectral and the point-wise representation. By taking advantage of cycle consistency, our framework produces state-of-the-art results in mapping shapes even under significant distortions. Beyond that, by independently estimating maps in both spectral and spatial domains, our method naturally alleviates over-fitting in network training, yielding superior generalization performance and accuracy within an array of challenging tests for both near-isometric and non-isometric datasets. Codes are available at https://github.com/rqhuang88/Spatiallyand-Spectrally-Consistent-Deep-Functional-Maps.

Adapting large-scale pre-trained generative models in a parameter-efficient manner is gaining traction. Traditional methods like low rank adaptation achieve parameter efficiency by imposing constraints but may not be optimal for tasks requiring high representation capacity. We propose a novel spectrum-aware adaptation framework for generative models. Our method adjusts both singular values and their basis vectors of pretrained weights. Using the Kronecker product and efficient Stiefel optimizers, we achieve parameter-efficient adaptation of orthogonal matrices. We introduce Spectral Orthogonal Decomposition Adaptation (SODA), which balances computational efficiency and representation capacity. Extensive evaluations on text-to-image diffusion models demonstrate SODA's effectiveness, offering a spectrum-aware alternative to existing fine-tuning methods.

Graph generation with Machine Learning is an open problem with applications in various research fields. In this work, we propose to cast the generative process of a graph into a sequential one, relying on a node ordering procedure. We use this sequential process to design a novel generative model composed of two recurrent neural networks that learn to predict the edges of graphs: the first network generates one endpoint of each edge, while the second network generates the other endpoint conditioned on the state of the first. We test our approach extensively on five different datasets, comparing with two well-known baselines coming from graph literature, and two recurrent approaches, one of which holds state of the art performances. Evaluation is conducted considering quantitative and qualitative characteristics of the generated samples. Results show that our approach is able to yield novel, and unique graphs originating from very different distributions, while retaining structural properties very similar to those in the training sample. Under the proposed evaluation framework, our approach is able to reach performances comparable to the current state of the art on the graph generation task.

Graph neural networks (GNNs), in general, are built on the assumption of a static set of features characterizing each node in a graph. This assumption is often violated in practice. Existing methods partly address this issue through feature imputation. However, these techniques (i) assume uniformity of feature set across nodes, (ii) are transductive by nature, and (iii) fail to work when features are added or removed over time. In this work, we address these limitations through a novel GNN framework called GRAFENNE. GRAFENNE performs a novel allotropic transformation on the original graph, wherein the nodes and features are decoupled through a bipartite encoding. Through a carefully chosen message passing framework on the allotropic transformation, we make the model parameter size independent of the number of features and thereby inductive to both unseen nodes and features. We prove that GRAFENNE is at least as expressive as any of the existing message-passing GNNs in terms of Weisfeiler-Leman tests, and therefore, the additional inductivity to unseen features does not come at the cost of expressivity. In addition, as demonstrated over four real-world graphs, GRAFENNE empowers the underlying GNN with high empirical efficacy and the ability to learn in continual fashion over streaming feature sets.

Graph neural networks have shown significant success in the field of graph representation learning. Graph convolutions perform neighborhood aggregation and represent one of the most important graph operations. Nevertheless, one layer of these neighborhood aggregation methods only consider immediate neighbors, and the performance decreases when going deeper to enable larger receptive fields. Several recent studies attribute this performance deterioration to the over-smoothing issue, which states that repeated propagation makes node representations of different classes indistinguishable. In this work, we study this observation systematically and develop new insights towards deeper graph neural networks. First, we provide a systematical analysis on this issue and argue that the key factor compromising the performance significantly is the entanglement of representation transformation and propagation in current graph convolution operations. After decoupling these two operations, deeper graph neural networks can be used to learn graph node representations from larger receptive fields. We further provide a theoretical analysis of the above observation when building very deep models, which can serve as a rigorous and gentle description of the over-smoothing issue. Based on our theoretical and empirical analysis, we propose Deep Adaptive Graph Neural Network (DAGNN) to adaptively incorporate information from large receptive fields. A set of experiments on citation, co-authorship, and co-purchase datasets have confirmed our analysis and insights and demonstrated the superiority of our proposed methods.

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of accounting for the symmetries and geometry of parameter spaces. However, those works developed architectures tailored to specific networks such as MLPs and CNNs without normalization layers, and generalizing such architectures to other types of networks can be challenging. In this work, we overcome these challenges by building new metanetworks - neural networks that take weights from other neural networks as input. Put simply, we carefully build graphs representing the input neural networks and process the graphs using graph neural networks. Our approach, Graph Metanetworks (GMNs), generalizes to neural architectures where competing methods struggle, such as multi-head attention layers, normalization layers, convolutional layers, ResNet blocks, and group-equivariant linear layers. We prove that GMNs are expressive and equivariant to parameter permutation symmetries that leave the input neural network functions unchanged. We validate the effectiveness of our method on several metanetwork tasks over diverse neural network architectures.

In the graph node embedding problem, embedding spaces can vary significantly for different data types, leading to the need for different GNN model types. In this paper, we model the embedding update of a node feature as a Hamiltonian orbit over time. Since the Hamiltonian orbits generalize the exponential maps, this approach allows us to learn the underlying manifold of the graph in training, in contrast to most of the existing literature that assumes a fixed graph embedding manifold with a closed exponential map solution. Our proposed node embedding strategy can automatically learn, without extensive tuning, the underlying geometry of any given graph dataset even if it has diverse geometries. We test Hamiltonian functions of different forms and verify the performance of our approach on two graph node embedding downstream tasks: node classification and link prediction. Numerical experiments demonstrate that our approach adapts better to different types of graph datasets than popular state-of-the-art graph node embedding GNNs. The code is available at https://github.com/zknus/Hamiltonian-GNN.

Attention-based graph neural networks (GNNs), such as graph attention networks (GATs), have become popular neural architectures for processing graph-structured data and learning node embeddings. Despite their empirical success, these models rely on labeled data and the theoretical properties of these models have yet to be fully understood. In this work, we propose a novel attention-based node embedding framework for graphs. Our framework builds upon a hierarchical kernel for multisets of subgraphs around nodes (e.g. neighborhoods) and each kernel leverages the geometry of a smooth statistical manifold to compare pairs of multisets, by "projecting" the multisets onto the manifold. By explicitly computing node embeddings with a manifold of Gaussian mixtures, our method leads to a new attention mechanism for neighborhood aggregation. We provide theoretical insights into generalizability and expressivity of our embeddings, contributing to a deeper understanding of attention-based GNNs. We propose both efficient unsupervised and supervised methods for learning the embeddings. Through experiments on several node classification benchmarks, we demonstrate that our proposed method outperforms existing attention-based graph models like GATs. Our code is available at https://github.com/BorgwardtLab/fisher_information_embedding.

Conventional self-attention mechanisms incur quadratic complexity, limiting their scalability on long sequences. We introduce FFTNet, an adaptive spectral filtering framework that leverages the Fast Fourier Transform (FFT) to achieve global token mixing in O(nlog n) time. By transforming inputs into the frequency domain, FFTNet exploits the orthogonality and energy preservation guaranteed by Parseval's theorem to capture long-range dependencies efficiently. A learnable spectral filter and modReLU activation dynamically emphasize salient frequency components, providing a rigorous and adaptive alternative to traditional self-attention. Experiments on the Long Range Arena and ImageNet benchmarks validate our theoretical insights and demonstrate superior performance over fixed Fourier and standard attention models.

Deep learning has been successful in automating the design of features in machine learning pipelines. However, the algorithms optimizing neural network parameters remain largely hand-designed and computationally inefficient. We study if we can use deep learning to directly predict these parameters by exploiting the past knowledge of training other networks. We introduce a large-scale dataset of diverse computational graphs of neural architectures - DeepNets-1M - and use it to explore parameter prediction on CIFAR-10 and ImageNet. By leveraging advances in graph neural networks, we propose a hypernetwork that can predict performant parameters in a single forward pass taking a fraction of a second, even on a CPU. The proposed model achieves surprisingly good performance on unseen and diverse networks. For example, it is able to predict all 24 million parameters of a ResNet-50 achieving a 60% accuracy on CIFAR-10. On ImageNet, top-5 accuracy of some of our networks approaches 50%. Our task along with the model and results can potentially lead to a new, more computationally efficient paradigm of training networks. Our model also learns a strong representation of neural architectures enabling their analysis.

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.