论文检索

Deep Learning/Graph Neural Networks

Deyu Bo, Yuan Fang, Yang Liu, Chuan Shi

Graph contrastive learning (GCL) aims to learn representations by capturing the agreements between different graph views. Traditional GCL methods generate views in the spatial domain, but it has been recently discovered that the spectral domain also plays a vital role in complementing spatial views. However, existing spectral-based graph views either ignore the eigenvectors that encode valuable positional information or suffer from high complexity when trying to address the instability of spectral features. To tackle these challenges, we first design an informative, stable, and scalable spectral encoder, termed EigenMLP, to learn effective representations from the spectral features. Theoretically, EigenMLP is invariant to the rotation and reflection transformations on eigenvectors and robust against perturbations. Then, we propose a spatial-spectral contrastive framework (Sp$^{2}$GCL) to capture the consistency between the spatial information encoded by graph neural networks and the spectral information learned by EigenMLP, thus effectively fusing these two graph views. Experiments on the node- and graph-level datasets show that our method not only learns effective graph representations but also achieves a 2--10x speedup over other spectral-based methods.

Applications/Computer Vision

Yuanhao Cai, Yuxin Zheng, Jing Lin, Xin Yuan, Yulun Zhang, Haoqian Wang

Existing deep learning models for hyperspectral image (HSI) reconstruction achieve good performance but require powerful hardwares with enormous memory and computational resources. Consequently, these methods can hardly be deployed on resource-limited mobile devices. In this paper, we propose a novel method, Binarized Spectral-Redistribution Network (BiSRNet), for efficient and practical HSI restoration from compressed measurement in snapshot compressive imaging (SCI) systems. Firstly, we redesign a compact and easy-to-deploy base model to be binarized. Then we present the basic unit, Binarized Spectral-Redistribution Convolution (BiSR-Conv). BiSR-Conv can adaptively redistribute the HSI representations before binarizing activation and uses a scalable hyperbolic tangent function to closer approximate the Sign function in backpropagation. Based on our BiSR-Conv, we customize four binarized convolutional modules to address the dimension mismatch and propagate full-precision information throughout the whole network. Finally, our BiSRNet is derived by using the proposed techniques to binarize the base model. Comprehensive quantitative and qualitative experiments manifest that our proposed BiSRNet outperforms state-of-the-art binarization algorithms. Code and models are publicly available at https://github.com/caiyuanhao1998/BiSCI

Applications/Computer Vision

Puhua Jiang, Mingze Sun, Ruqi Huang

In this paper, we propose a learning-based framework for non-rigid shape registra- tion without correspondence supervision. Traditional shape registration techniques typically rely on correspondences induced by extrinsic proximity, therefore can fail in the presence of large intrinsic deformations. Spectral mapping methods overcome this challenge by embedding shapes into, geometric or learned, high- dimensional spaces, where shapes are easier to align. However, due to the dependency on abstract, non-linear embedding schemes, the latter can be vulnerable with respect to perturbed or alien input. In light of this, our framework takes the best of both worlds. Namely, we deform source mesh towards the target point cloud, guided by correspondences induced by high-dimensional embeddings learned from deep functional maps (DFM). In particular, the correspondences are dynamically updated according to the intermediate registrations and filtered by consistency prior, which prominently robustify the overall pipeline. Moreover, in order to alleviate the requirement of extrinsically aligned input, we train an orientation regressor on a set of aligned synthetic shapes independent of the training shapes for DFM. Empirical results show that, with as few as dozens of training shapes of limited variability, our pipeline achieves state-of-the-art results on several benchmarks of non-rigid point cloud matching, but also delivers high-quality correspondences between unseen challenging shape pairs that undergo both significant extrinsic and intrinsic defor- mations, in which case neither traditional registration methods nor intrinsic methods work. The code is available at https://github.com/rqhuang88/DFR.

Applications/Climate

Anatol Garioud, Nicolas Gonthier, Loic Landrieu, Apolline De Wit, Marion Valette, Marc Poupée, Sebastien Giordano, boris Wattrelos

We introduce the French Land cover from Aerospace ImageRy (FLAIR), an extensive dataset from the French National Institute of Geographical and Forest Information (IGN) that provides a unique and rich resource for large-scale geospatial analysis. FLAIR contains high-resolution aerial imagery with a ground sample distance of 20 cm and over 20 billion individually labeled pixels for precise land-cover classification. The dataset also integrates temporal and spectral data from optical satellite time series. FLAIR thus combines data with varying spatial, spectral, and temporal resolutions across over 817 km² of acquisitions representing the full landscape diversity of France. This diversity makes FLAIR a valuable resource for the development and evaluation of novel methods for large-scale land-cover semantic segmentation and raises significant challenges in terms of computer vision, data fusion, and geospatial analysis. We also provide powerful uni- and multi-sensor baseline models that can be employed to assess algorithm's performance and for downstream applications.

Deep Learning/Graph Neural Networks

Beining Yang, Kai Wang, Qingyun Sun, Cheng Ji, Xingcheng Fu, Hao Tang, Yang You, Jianxin Li

Training on large-scale graphs has achieved remarkable results in graph representation learning, but its cost and storage have attracted increasing concerns. Existing graph condensation methods primarily focus on optimizing the feature matrices of condensed graphs while overlooking the impact of the structure information from the original graphs. To investigate the impact of the structure information, we conduct analysis from the spectral domain and empirically identify substantial Laplacian Energy Distribution (LED) shifts in previous works. Such shifts lead to poor performance in cross-architecture generalization and specific tasks, including anomaly detection and link prediction. In this paper, we propose a novel Structure-broadcasting Graph Dataset Distillation (\textbf{SGDD}) scheme for broadcasting the original structure information to the generation of the synthetic one, which explicitly prevents overlooking the original structure information. Theoretically, the synthetic graphs by SGDD are expected to have smaller LED shifts than previous works, leading to superior performance in both cross-architecture settings and specific tasks.We validate the proposed SGDD~across 9 datasets and achieve state-of-the-art results on all of them: for example, on YelpChi dataset, our approach maintains 98.6\% test accuracy of training on the original graph dataset with 1,000 times saving on the scale of the graph. Moreover, we empirically evaluate there exist 17.6\% $\sim$ 31.4\% reductions in LED shift crossing 9 datasets. Extensive experiments and analysis verify the effectiveness and necessity of the proposed designs. The code will be made public.

Miscellaneous Aspects of Machine Learning/Unsupervised and Semi-supervised Learning

Weihang Dai, Yao DU, Hanru Bai, Kwang-Ting Cheng, Xiaomeng Li

Contrastive learning methods can be applied to deep regression by enforcing label distance relationships in feature space. However, these methods are limited to labeled data only unlike for classification, where unlabeled data can be used for contrastive pretraining. In this work, we extend contrastive regression methods to allow unlabeled data to be used in a semi-supervised setting, thereby reducing the reliance on manual annotations. We observe that the feature similarity matrix between unlabeled samples still reflect inter-sample relationships, and that an accurate ordinal relationship can be recovered through spectral seriation algorithms if the level of error is within certain bounds. By using the recovered ordinal relationship for contrastive learning on unlabeled samples, we can allow more data to be used for feature representation learning, thereby achieve more robust results. The ordinal rankings can also be used to supervise predictions on unlabeled samples, which can serve as an additional training signal. We provide theoretical guarantees and empirical support through experiments on different datasets, demonstrating that our method can surpass existing state-of-the-art semi-supervised deep regression methods. To the best of our knowledge, this work is the first to explore using unlabeled data to perform contrastive learning for regression.

Optimization/Large Scale, Parallel and Distributed

Yuki Takezawa, Ryoma Sato, Han Bao, Kenta Niwa, Makoto Yamada

Decentralized learning has recently been attracting increasing attention for its applications in parallel computation and privacy preservation. Many recent studies stated that the underlying network topology with a faster consensus rate (a.k.a. spectral gap) leads to a better convergence rate and accuracy for decentralized learning. However, a topology with a fast consensus rate, e.g., the exponential graph, generally has a large maximum degree, which incurs significant communication costs. Thus, seeking topologies with both a fast consensus rate and small maximum degree is important. In this study, we propose a novel topology combining both a fast consensus rate and small maximum degree called the Base-$\left(k+1\right)$ Graph. Unlike the existing topologies, the Base-$\left(k+1\right)$ Graph enables all nodes to reach the exact consensus after a finite number of iterations for any number of nodes and maximum degree $k$. Thanks to this favorable property, the Base-$\left(k+1\right)$ Graph endows Decentralized SGD (DSGD) with both a faster convergence rate and more communication efficiency than the exponential graph. We conducted experiments with various topologies, demonstrating that the Base-$\left(k+1\right)$ Graph enables various decentralized learning methods to achieve higher accuracy with better communication efficiency than the existing topologies. Our code is available at https://github.com/yukiTakezawa/BaseGraph.

Deep Learning/Graph Neural Networks

Zeyang Zhang, Xin Wang, Ziwei Zhang, Zhou Qin, Weigao Wen, Hui Xue', Haoyang Li, Wenwu Zhu

Dynamic graph neural networks (DyGNNs) currently struggle with handling distribution shifts that are inherent in dynamic graphs.Existing work on DyGNNs with out-of-distribution settings only focuses on the time domain, failing to handle cases involving distribution shifts in the spectral domain. In this paper, we discover that there exist cases with distribution shifts unobservable in the time domain while observable in the spectral domain, and propose to study distribution shifts on dynamic graphs in the spectral domain for the first time.However, this investigation poses two key challenges: i) it is non-trivial to capture different graph patterns that are driven by various frequency components entangled in the spectral domain; and ii) it remains unclear how to handle distribution shifts with the discovered spectral patterns. To address these challenges, we propose Spectral Invariant Learning for Dynamic Graphs under Distribution Shifts (SILD), which can handle distribution shifts on dynamic graphs by capturing and utilizing invariant and variant spectral patterns. Specifically, we first design a DyGNN with Fourier transform to obtain the ego-graph trajectory spectrums, allowing the mixed dynamic graph patterns to be transformed into separate frequency components. We then develop a disentangled spectrum mask to filter graph dynamics from various frequency components and discover the invariant and variant spectral patterns. Finally, we propose invariant spectral filtering, which encourages the model to rely on invariant patterns for generalization under distribution shifts. Experimental results on synthetic and real-world dynamic graph datasets demonstrate the superiority of our method for both node classification and link prediction tasks under distribution shifts.

Optimization

Fangcheng Zhong, Kyle Fogarty, Param Hanji, Tianhao Wu, Alejandro Sztrajman, Andrew Spielberg, Andrea Tagliasacchi, Petra Bosilj, Cengiz Oztireli

While deep learning techniques have become extremely popular for solving a broad range of optimization problems, methods to enforce hard constraints during optimization, particularly on deep neural networks, remain underdeveloped. Inspired by the rich literature on meshless interpolation and its extension to spectral collocation methods in scientific computing, we develop a series of approaches for enforcing hard constraints on neural fields, which we refer to as Constrained Neural Fields (CNF). The constraints can be specified as a linear operator applied to the neural field and its derivatives. We also design specific model representations and training strategies for problems where standard models may encounter difficulties, such as conditioning of the system, memory consumption, and capacity of the network when being constrained. Our approaches are demonstrated in a wide range of real-world applications. Additionally, we develop a framework that enables highly efficient model and constraint specification, which can be readily applied to any downstream task where hard constraints need to be explicitly satisfied during optimization.

Miscellaneous Aspects of Machine Learning/Unsupervised and Semi-supervised Learning

Fangchen Yu, Runze Zhao, Zhan Shi, Yiwen Lu, Jicong Fan, Yicheng Zeng, Jianfeng Mao, Wenye Li

Spectral clustering has gained popularity for clustering non-convex data due to its simplicity and effectiveness. It is essential to construct a similarity graph using a high-quality affinity measure that models the local neighborhood relations among the data samples. However, incomplete data can lead to inaccurate affinity measures, resulting in degraded clustering performance. To address these issues, we propose an imputation-free framework with two novel approaches to improve spectral clustering on incomplete data. Firstly, we introduce a new kernel correction method that enhances the quality of the kernel matrix estimated on incomplete data with a theoretical guarantee, benefiting classical spectral clustering on pre-defined kernels. Secondly, we develop a series of affinity learning methods that equip the self-expressive framework with $\ell_p$-norm to construct an intrinsic affinity matrix with an adaptive extension. Our methods outperform existing data imputation and distance calibration techniques on benchmark datasets, offering a promising solution to spectral clustering on incomplete data in various real-world applications.

Deep Learning/Everything Else

Lorenzo Giambagli, Lorenzo Buffoni, Lorenzo Chicchi, Duccio Fanelli

In theoretical Machine Learning, the teacher-student paradigm is often employed as an effective metaphor for real-life tuition. A student network is trained on data generated by a fixed teacher network until it matches the instructor’s ability to cope with the assigned task. The above scheme proves particularly relevant when the student network is overparameterized (namely, when larger layer sizes are employed) as compared to the underlying teacher network. Under these operating conditions, it is tempting to speculate that the student ability to handle the given task could be eventually stored in a sub-portion of the whole network. This latter should be to some extent reminiscent of the frozen teacher structure, according to suitable metrics, while being approximately invariant across different architectures of the student candidate network. Unfortunately, state-of-the-art conventional learning techniques could not help in identifying the existence of such an invariant subnetwork, due to the inherent degree of non-convexity that characterizes the examined problem. In this work, we take a decisive leap forward by proposing a radically different optimization scheme which builds on a spectral representation of the linear transfer of information between layers. The gradient is hence calculated with respect to both eigenvalues and eigenvectors with negligible increase in terms of computational and complexity load, as compared to standard training algorithms. Working in this framework, we could isolate a stable student substructure, that mirrors the true complexity of the teacher in terms of computing neurons, path distribution and topological attributes. When pruning unimportant nodes of the trained student, as follows a ranking that reflects the optimized eigenvalues, no degradation in the recorded performance is seen above a threshold that corresponds to the effective teacher size. The observed behavior can be pictured as a genuine second-order phase transition that bears universality traits.

Miscellaneous Aspects of Machine Learning/Transfer, Multitask and Meta-learning

Zihan Chen, Howard Yang, Tony Quek, Kai Fong Ernest Chong

Personalized federated learning (PFL) has been widely investigated to address the challenge of data heterogeneity, especially when a single generic model is inadequate in satisfying the diverse performance requirements of local clients simultaneously. Existing PFL methods are inherently based on the idea that the relations between the generic global and personalized local models are captured by the similarity of model weights. Such a similarity is primarily based on either partitioning the model architecture into generic versus personalized components or modeling client relationships via model weights. To better capture similar (yet distinct) generic versus personalized model representations, we propose $\textit{spectral distillation}$, a novel distillation method based on model spectrum information. Building upon spectral distillation, we also introduce a co-distillation framework that establishes a two-way bridge between generic and personalized model training. Moreover, to utilize the local idle time in conventional PFL, we propose a wait-free local training protocol. Through extensive experiments on multiple datasets over diverse heterogeneous data settings, we demonstrate the outperformance and efficacy of our proposed spectral co-distillation method, as well as our wait-free training protocol.

Deep Learning/Algorithms

Yefan Zhou, TIANYU PANG, Keqin Liu, charles martin, Michael Mahoney, Yaoqing Yang

Regularization in modern machine learning is crucial, and it can take various forms in algorithmic design: training set, model family, error function, regularization terms, and optimizations. In particular, the learning rate, which can be interpreted as a temperature-like parameter within the statistical mechanics of learning, plays a crucial role in neural network training. Indeed, many widely adopted training strategies basically just define the decay of the learning rate over time. This process can be interpreted as decreasing a temperature, using either a global learning rate (for the entire model) or a learning rate that varies for each parameter. This paper proposes TempBalance, a straightforward yet effective layer-wise learning rate method. TempBalance is based on Heavy-Tailed Self-Regularization (HT-SR) Theory, an approach which characterizes the implicit self-regularization of different layers in trained models. We demonstrate the efficacy of using HT-SR-motivated metrics to guide the scheduling and balancing of temperature across all network layers during model training, resulting in improved performance during testing. We implement TempBalance on CIFAR10, CIFAR100, SVHN, and TinyImageNet datasets using ResNets, VGGs and WideResNets with various depths and widths. Our results show that TempBalance significantly outperforms ordinary SGD and carefully-tuned spectral norm regularization. We also show that TempBalance outperforms a number of state-of-the-art optimizers and learning rate schedulers.

Probabilistic Methods/Gaussian Processes

Austin Tripp, Sergio Bacallado, Sukriti Singh, José Miguel Hernández-Lobato

The Tanimoto coefficient is commonly used to measure the similarity between molecules represented as discrete fingerprints,either as a distance metric or a positive definite kernel. While many kernel methods can be accelerated using random feature approximations, at present there is a lack of such approximations for the Tanimoto kernel. In this paper we propose two kinds of novel random features to allow this kernel to scale to large datasets, and in the process discover a novel extension of the kernel to real-valued vectors. We theoretically characterize these random features, and provide error bounds on the spectral norm of the Gram matrix. Experimentally, we show that these random features are effective at approximating the Tanimoto coefficient of real-world datasetsand are useful for molecular property prediction and optimization tasks. Future updates to this work will be available at http://arxiv.org/abs/2306.14809.

Deep Learning/Graph Neural Networks

Vignesh Kothapalli, Tom Tirer, Joan Bruna

Graph neural networks (GNNs) have become increasingly popular for classification tasks on graph-structured data. Yet, the interplay between graph topology and feature evolution in GNNs is not well understood. In this paper, we focus on node-wise classification, illustrated with community detection on stochastic block model graphs, and explore the feature evolution through the lens of the "Neural Collapse" (NC) phenomenon. When training instance-wise deep classifiers (e.g. for image classification) beyond the zero training error point, NC demonstrates a reduction in the deepest features' within-class variability and an increased alignment of their class means to certain symmetric structures. We start with an empirical study that shows that a decrease in within-class variability is also prevalent in the node-wise classification setting, however, not to the extent observed in the instance-wise case. Then, we theoretically study this distinction. Specifically, we show that even an "optimistic" mathematical model requires that the graphs obey a strict structural condition in order to possess a minimizer with exact collapse. Furthermore, by studying the gradient dynamics of this model, we provide reasoning for the partial collapse observed empirically. Finally, we present a study on the evolution of within- and between-class feature variability across layers of a well-trained GNN and contrast the behavior with spectral methods.

Deep Learning/Robustness

Kelsey Lieberman, James Diffenderfer, Charles Godfrey, Bhavya Kailkhura

Recent advances in neural image compression (NIC) have produced models that are starting to outperform classic codecs. While this has led to growing excitement about using NIC in real-world applications, the successful adoption of any machine learning system in the wild requires it to generalize (and be robust) to unseen distribution shifts at deployment. Unfortunately, current research lacks comprehensive datasets and informative tools to evaluate and understand NIC performance in real-world settings. To bridge this crucial gap, first, this paper presents a comprehensive benchmark suite to evaluate the out-of-distribution (OOD) performance of image compression methods. Specifically, we provide CLIC-C and Kodak-C by introducing 15 corruptions to the popular CLIC and Kodak benchmarks. Next, we propose spectrally-inspired inspection tools to gain deeper insight into errors introduced by image compression methods as well as their OOD performance. We then carry out a detailed performance comparison of several classic codecs and NIC variants, revealing intriguing findings that challenge our current understanding of the strengths and limitations of NIC. Finally, we corroborate our empirical findings with theoretical analysis, providing an in-depth view of the OOD performance of NIC and its dependence on the spectral properties of the data. Our benchmarks, spectral inspection tools, and findings provide a crucial bridge to the real-world adoption of NIC. We hope that our work will propel future efforts in designing robust and generalizable NIC methods. Code and data will be made available at https://github.com/klieberman/ood_nic.

Miscellaneous Aspects of Machine Learning/Unsupervised and Semi-supervised Learning

Dong Qiao, Chris Ding, Jicong Fan

Federated learning has a significant advantage in protecting information privacy. Many scholars proposed various secure learning methods within the framework of federated learning but the study on secure federated unsupervised learning especially clustering is limited. We in this work propose a secure kernelized factorization method for federated spectral clustering on distributed dataset. The method is non-trivial because the kernel or similarity matrix for spectral clustering is computed by data pairs, which violates the principle of privacy protection. Our method implicitly constructs an approximation for the kernel matrix on distributed data such that we can perform spectral clustering under the constraint of privacy protection. We provide a convergence guarantee of the optimization algorithm, reconstruction error bounds of the Gaussian kernel matrix, and the sufficient condition of correct clustering of our method. We also present some results of differential privacy. Numerical results on synthetic and real datasets demonstrate that the proposed method is efficient and accurate in comparison to the baselines.

Deep Learning/Graph Neural Networks

George Ma, Yifei Wang, Yisen Wang

Spectral embedding is a powerful graph embedding technique that has received a lot of attention recently due to its effectiveness on Graph Transformers. However, from a theoretical perspective, the universal expressive power of spectral embedding comes at the price of losing two important invariance properties of graphs, sign and basis invariance, which also limits its effectiveness on graph data. To remedy this issue, many previous methods developed costly approaches to learn new invariants and suffer from high computation complexity. In this work, we explore a minimal approach that resolves the ambiguity issues by directly finding canonical directions for the eigenvectors, named Laplacian Canonization (LC). As a pure pre-processing method, LC is light-weighted and can be applied to any existing GNNs. We provide a thorough investigation, from theory to algorithm, on this approach, and discover an efficient algorithm named Maximal Axis Projection (MAP) that works for both sign and basis invariance and successfully canonizes more than 90\% of all eigenvectors. Experiments on real-world benchmark datasets like ZINC, MOLTOX21, and MOLPCBA show that MAP consistently outperforms existing methods while bringing minimal computation overhead. Code is available at https://github.com/PKU-ML/LaplacianCanonization.

Optimization/Non-Convex

Rufeng Xiao, Yuze Ge, Rujun Jiang, Yifan Yan

The empirical loss, commonly referred to as the average loss, is extensively utilized for training machine learning models. However, in order to address the diverse performance requirements of machine learning models, the use of the rank-based loss is prevalent, replacing the empirical loss in many cases. The rank-based loss comprises a weighted sum of sorted individual losses, encompassing both convex losses like the spectral risk, which includes the empirical risk and conditional value-at-risk, and nonconvex losses such as the human-aligned risk and the sum of the ranked range loss. In this paper, we introduce a unified framework for the optimization of the rank-based loss through the utilization of a proximal alternating direction method of multipliers. We demonstrate the convergence and convergence rate of the proposed algorithm under mild conditions. Experiments conducted on synthetic and real datasets illustrate the effectiveness and efficiency of the proposed algorithm.

Deep Learning/Theory

Xinyu Mao, Jiapeng Zhang

A popular heuristic method for improving clustering results is to apply dimensionality reduction before running clustering algorithms.It has been observed that spectral-based dimensionality reduction tools, such as PCA or SVD, improve the performance of clustering algorithms in many applications. This phenomenon indicates that spectral method not only serves as a dimensionality reduction tool, but also contributes to the clustering procedure in some sense. It is an interesting question to understand the behavior of spectral steps in clustering problems.As an initial step in this direction, this paper studies the power of vanilla-SVD algorithm in the stochastic block model (SBM). We show that, in the symmetric setting, vanilla-SVD algorithm recovers all clusters correctly. This result answers an open question posed by Van Vu (Combinatorics Probability and Computing, 2018) in the symmetric setting.