Graph neural networks (GNNs) have found widespread application in modeling graph data across diverse domains. While GNNs excel in scenarios where the testing data shares the distribution of their training counterparts (in distribution, ID), they often exhibit incorrect predictions when confronted with samples from an unfamiliar distribution (out-of-distribution, OOD). To identify and reject OOD samples with GNNs, recent studies have explored graph OOD detection, often focusing on training a specific model or modifying the data on top of a well-trained GNN. Despite their effectiveness, these methods come with heavy training resources and costs, as they need to optimize the GNN-based models on training data. Moreover, their reliance on modifying the original GNNs and accessing training data further restricts their universality. To this end, this paper introduces a method to detect Graph Out-of-Distribution At Test-time (namely GOODAT), a data-centric, unsupervised, and plug-and-play solution that operates independently of training data and modifications of GNN architecture. With a lightweight graph masker, GOODAT can learn informative subgraphs from test samples, enabling the capture of distinct graph patterns between OOD and ID samples. To optimize the graph masker, we meticulously design three unsupervised objective functions based on the graph information bottleneck principle, motivating the masker to capture compact yet informative subgraphs for OOD detection. Comprehensive evaluations confirm that our GOODAT method outperforms state-of-the-art benchmarks across a variety of real-world datasets.
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Self-supervised learning on graphs can be bifurcated into contrastive and generative methods. Contrastive methods, also known as graph contrastive learning (GCL), have dominated graph self-supervised learning in the past few years, but the recent advent of graph masked autoencoder (GraphMAE) rekindles the momentum behind generative methods. Despite the empirical success of GraphMAE, there is still a dearth of theoretical understanding regarding its efficacy. Moreover, while both generative and contrastive methods have been shown to be effective, their connections and differences have yet to be thoroughly investigated. Therefore, we theoretically build a bridge between GraphMAE and GCL, and prove that the node-level reconstruction objective in GraphMAE implicitly performs context-level GCL. Based on our theoretical analysis, we further identify the limitations of the GraphMAE from the perspectives of alignment and uniformity, which have been considered as two key properties of high-quality representations in GCL. We point out that GraphMAE's alignment performance is restricted by the masking strategy, and the uniformity is not strictly guaranteed. To remedy the aforementioned limitations, we propose an Alignment-Uniformity enhanced Graph Masked AutoEncoder, named AUG-MAE. Specifically, we propose an easy-to-hard adversarial masking strategy to provide hard-to-align samples, which improves the alignment performance. Meanwhile, we introduce an explicit uniformity regularizer to ensure the uniformity of the learned representations. Experimental results on benchmark datasets demonstrate the superiority of our model over existing state-of-the-art methods. The code is available at: https://github.com/AzureLeon1/AUG-MAE.
Deep Multi-view Graph Clustering (DMGC) aims to partition instances into different groups using the graph information extracted from multi-view data. The mainstream framework of DMGC methods applies graph neural networks to embed structure information into the view-specific representations and fuse them for the consensus representation. However, on one hand, we find that the graph learned in advance is not ideal for clustering as it is constructed by original multi-view data and localized connecting. On the other hand, most existing methods learn the consensus representation in a late fusion manner, which fails to propagate the structure relations across multiple views. Inspired by the observations, we propose a Structure-adaptive Unified gRaph nEural network for multi-view clusteRing (SURER), which can jointly learn a heterogeneous multi-view unified graph and robust graph neural networks for multi-view clustering. Specifically, we first design a graph structure learning module to refine the original view-specific attribute graphs, which removes false edges and discovers the potential connection. According to the view-specific refined attribute graphs, we integrate them into a unified heterogeneous graph by linking the representations of the same sample from different views. Furthermore, we use the unified heterogeneous graph as the input of the graph neural network to learn the consensus representation for each instance, effectively integrating complementary information from various views. Extensive experiments on diverse datasets demonstrate the superior effectiveness of our method compared to other state-of-the-art approaches.
Towards Stability and Generalization Bounds in Decentralized Minibatch Stochastic Gradient Descent
PDF ↗Decentralized Stochastic Gradient Descent (D-SGD) represents an efficient communication approach tailored for mastering insights from vast, distributed datasets. Inspired by parallel optimization paradigms, the incorporation of minibatch serves to diminish variance, consequently expediting the optimization process. Nevertheless, as per our current understanding, the existing literature has not thoroughly explored the learning theory foundation of Decentralized Minibatch Stochastic Gradient Descent (DM-SGD). In this paper, we try to address this theoretical gap by investigating the generalization properties of DM-SGD. We establish the sharper generalization bounds for the DM-SGD algorithm with replacement (without replacement) on (non)convex and (non)smooth cases. Moreover, our results consistently recover to the results of Centralized Stochastic Gradient Descent (C-SGD). In addition, we derive generalization analysis for Zero-Order (ZO) version of DM-SGD.
The Machine-Learning-as-a-Service (MLaaS) framework allows one to grab low-hanging fruit of machine learning techniques and data science, without either much expertise for this sophisticated sphere or provision of specific infrastructures. However, the requirement of revealing all training data to the service provider raises new concerns in terms of privacy leakage, storage consumption, efficiency, bandwidth, etc. In this paper, we propose a lightweight privacy-preserving MLaaS framework by combining Compressive Sensing (CS) and Generative Networks. It’s constructed on the favorable facts observed in recent works that general inference tasks could be fulfilled with generative networks and classifier trained on compressed measurements, since the generator could model the data distribution and capture discriminative information which are useful for classification. To improve the performance of the MLaaS framework, the supervised generative models of the server are trained and optimized with prior knowledge provided by the client. In order to prevent the service provider from recovering the original data as well as identifying the queried results, a noise-addition mechanism is designed and adopted into the compressed data domain. Empirical results confirmed its performance superiority in accuracy and resource consumption against the state-of-the-art privacy preserving MLaaS frameworks.
V2A-Mapper: A Lightweight Solution for Vision-to-Audio Generation by Connecting Foundation Models
PDF ↗Building artificial intelligence (AI) systems on top of a set of foundation models (FMs) is becoming a new paradigm in AI research. Their representative and generative abilities learnt from vast amounts of data can be easily adapted and transferred to a wide range of downstream tasks without extra training from scratch. However, leveraging FMs in cross-modal generation remains under-researched when audio modality is involved. On the other hand, automatically generating semantically-relevant sound from visual input is an important problem in cross-modal generation studies. To solve this vision-to-audio (V2A) generation problem, existing methods tend to design and build complex systems from scratch using modestly sized datasets. In this paper, we propose a lightweight solution to this problem by leveraging foundation models, specifically CLIP, CLAP, and AudioLDM. We first investigate the domain gap between the latent space of the visual CLIP and the auditory CLAP models. Then we propose a simple yet effective mapper mechanism (V2A-Mapper) to bridge the domain gap by translating the visual input between CLIP and CLAP spaces. Conditioned on the translated CLAP embedding, pretrained audio generative FM AudioLDM is adopted to produce high-fidelity and visually-aligned sound. Compared to previous approaches, our method only requires a quick training of the V2A-Mapper. We further analyze and conduct extensive experiments on the choice of the V2A-Mapper and show that a generative mapper is better at fidelity and variability (FD) while a regression mapper is slightly better at relevance (CS). Both objective and subjective evaluation on two V2A datasets demonstrate the superiority of our proposed method compared to current state-of-the-art approaches - trained with 86% fewer parameters but achieving 53% and 19% improvement in FD and CS, respectively. Supplementary materials such as audio samples are provided at our demo website: https://v2a-mapper.github.io/.
Multimodal learning with incomplete input data (missing modality) is very practical and challenging. In this work, we conduct an in-depth analysis of this challenge and find that modality dominance has a significant negative impact on the model training, greatly degrading the missing modality performance. Motivated by Grad-CAM, we introduce a novel indicator, gradients, to monitor and reduce modality dominance which widely exists in the missing-modality scenario. In aid of this indicator, we present a novel Gradient-guided Modality Decoupling (GMD) method to decouple the dependency on dominating modalities. Specifically, GMD removes the conflicted gradient components from different modalities to achieve this decoupling, significantly improving the performance. In addition, to flexibly handle modal-incomplete data, we design a parameter-efficient Dynamic Sharing (DS) framework which can adaptively switch on/off the network parameters based on whether one modality is available. We conduct extensive experiments on three popular multimodal benchmarks, including BraTS 2018 for medical segmentation, CMU-MOSI, and CMU-MOSEI for sentiment analysis. The results show that our method can significantly outperform the competitors, showing the effectiveness of the proposed solutions. Our code is released here: https://github.com/HaoWang420/Gradient-guided-Modality-Decoupling.
Knowledge distillation (KD), a technique widely employed in computer vision, has emerged as a de facto standard for improving the performance of small neural networks. However, prevailing KD-based approaches in video tasks primarily focus on designing loss functions and fusing cross-modal information. This overlooks the spatial-temporal feature semantics, resulting in limited advancements in model compression. Addressing this gap, our paper introduces an innovative knowledge distillation framework, with the generative model for training a lightweight student model. In particular, the framework is organized into two steps: the initial phase is Feature Representation, wherein a generative model-based attention module is trained to represent feature semantics; Subsequently, the Generative-based Feature Distillation phase encompasses both Generative Distillation and Attention Distillation, with the objective of transferring attention-based feature semantics with the generative model. The efficacy of our approach is demonstrated through comprehensive experiments on diverse popular datasets, proving considerable enhancements in video action recognition task. Moreover, the effectiveness of our proposed framework is validated in the context of more intricate video action detection task. Our code is available at https://github.com/aaai-24/Generative-based-KD.
Particle-based Variational Inference (ParVI) methods approximate the target distribution by iteratively evolving finite weighted particle systems. Recent advances of ParVI methods reveal the benefits of accelerated position update strategies and dynamic weight adjustment approaches. In this paper, we propose the first ParVI framework that possesses both accelerated position update and dynamical weight adjustment simultaneously, named the General Accelerated Dynamic-Weight Particle-based Variational Inference (GAD-PVI) framework. Generally, GAD-PVI simulates the semi-Hamiltonian gradient flow on a novel Information-Fisher-Rao space, which yields an additional decrease on the local functional dissipation. GAD-PVI is compatible with different dissimilarity functionals and associated smoothing approaches under three information metrics. Experiments on both synthetic and real-world data demonstrate the faster convergence and reduced approximation error of GAD-PVI methods over the state-of-the-art.
Attaining the equilibrium geometry of a catalyst-adsorbate system is key to fundamentally assessing its effective properties, such as adsorption energy. While machine learning methods with advanced representation or supervision strategies have been applied to boost and guide the relaxation processes of catalysis systems, existing methods that produce linearly aggregated geometry predictions are susceptible to edge representations ambiguity, and are therefore vulnerable to graph variations. In this paper, we present a novel graph neural network (GNN) supervision and prediction strategy DR-Label. Our approach mitigates the multiplicity of solutions in edge representation and encourages model predictions that are independent of graph structural variations. DR-Label first Deconstructs finer-grained equilibrium state information to the model by projecting the node-level supervision signal to each edge. Reversely, the model Reconstructs a more robust equilibrium state prediction by converting edge-level predictions to node-level via a sphere-fitting algorithm. When applied to three fundamentally different models, DR-Label consistently enhanced performance. Leveraging the graph structure invariance of the DR-Label strategy, we further propose DRFormer, which applied explicit intermediate positional update and achieves a new state-of-the-art performance on the Open Catalyst 2020 (OC20) dataset and the Cu-based single-atom alloys CO adsorption (SAA) dataset. We expect our work to highlight vital principles for advancing geometric GNN models for catalysis systems and beyond. Our code is available at https://github.com/bowenwang77/DR-Label
Imitation learning aims to solve the problem of defining reward functions in real-world decision-making tasks. The current popular approach is the Adversarial Imitation Learning (AIL) framework, which matches expert state-action occupancy measures to obtain a surrogate reward for forward reinforcement learning. However, the traditional discriminator is a simple binary classifier and doesn't learn an accurate distribution, which may result in failing to identify expert-level state-action pairs induced by the policy interacting with the environment. To address this issue, we propose a method named diffusion adversarial imitation learning (DiffAIL), which introduces the diffusion model into the AIL framework. Specifically, DiffAIL models the state-action pairs as unconditional diffusion models and uses diffusion loss as part of the discriminator's learning objective, which enables the discriminator to capture better expert demonstrations and improve generalization. Experimentally, the results show that our method achieves state-of-the-art performance and significantly surpasses expert demonstration on two benchmark tasks, including the standard state-action setting and state-only settings.
Learning from noisy data has attracted much attention, where most methods focus on closed-set label noise. However, a more common scenario in the real world is the presence of both open-set and closed-set noise. Existing methods typically identify and handle these two types of label noise separately by designing a specific strategy for each type. However, in many real-world scenarios, it would be challenging to identify open-set examples, especially when the dataset has been severely corrupted. Unlike the previous works, we explore how models behave when faced with open-set examples, and find that a part of open-set examples gradually get integrated into certain known classes, which is beneficial for the separation among known classes. Motivated by the phenomenon, we propose a novel two-step contrastive learning method CECL (Class Expansion Contrastive Learning) which aims to deal with both types of label noise by exploiting the useful information of open-set examples. Specifically, we incorporate some open-set examples into closed-set classes to enhance performance while treating others as delimiters to improve representative ability. Extensive experiments on synthetic and real-world datasets with diverse label noise demonstrate the effectiveness of CECL.
Federated Graph Learning is a privacy-preserving collaborative approach for training a shared model on graph-structured data in the distributed environment. However, in real-world scenarios, the client graph data usually originate from diverse domains, this unavoidably hinders the generalization performance of the final global model. To address this challenge, we start the first attempt to investigate this scenario by learning a well-generalizable model. In order to improve the performance of the global model from different perspectives, we propose a novel framework called Federated Graph Learning with Generalizable Prototypes (FGGP). It decouples the global model into two levels and bridges them via prototypes. These prototypes, which are semantic centers derived from the feature extractor, can provide valuable classification information. At the classification model level, we innovatively eschew the traditional classifiers, then instead leverage clustered prototypes to capture fruitful domain information and enhance the discriminative capability of the classes, improving the performance of multi-domain predictions. Furthermore, at the feature extractor level, we go beyond traditional approaches by implicitly injecting distinct global knowledge and employing contrastive learning to obtain more powerful prototypes while enhancing the feature extractor generalization ability. Experimental results on various datasets are presented to validate the effectiveness of the proposed method.
Data Disparity and Temporal Unavailability Aware Asynchronous Federated Learning for Predictive Maintenance on Transportation Fleets
PDF ↗Predictive maintenance has emerged as a critical application in modern transportation, leveraging sensor data to forecast potential damages proactively using machine learning. However, privacy concerns limit data sharing, making Federated learning an appealing approach to preserve data privacy. Nevertheless, challenges arise due to disparities in data distribution and temporal unavailability caused by individual usage patterns in transportation. In this paper, we present a novel asynchronous federated learning approach to address system heterogeneity and facilitate machine learning for predictive maintenance on transportation fleets. The approach introduces a novel data disparity aware aggregation scheme and a federated early stopping method for training. To validate the effectiveness of our approach, we evaluate it on two independent real-world datasets from the transportation domain: 1) oil dilution prediction of car combustion engines and 2) remaining lifetime prediction of plane turbofan engines. Our experiments show that we reliably outperform five state-of-the-art baselines, including federated and classical machine learning models. Moreover, we show that our approach generalises to various prediction model architectures.
We study the problem of agent selection in causal strategic learning under multiple decision makers and address two key challenges that come with it. Firstly, while much of prior work focuses on studying a fixed pool of agents that remains static regardless of their evaluations, we consider the impact of selection procedure by which agents are not only evaluated, but also selected. When each decision maker unilaterally selects agents by maximising their own utility, we show that the optimal selection rule is a trade-off between selecting the best agents and providing incentives to maximise the agents' improvement. Furthermore, this optimal selection rule relies on incorrect predictions of agents' outcomes. Hence, we study the conditions under which a decision maker's optimal selection rule will not lead to deterioration of agents' outcome nor cause unjust reduction in agents' selection chance. To that end, we provide an analytical form of the optimal selection rule and a mechanism to retrieve the causal parameters from observational data, under certain assumptions on agents' behaviour. Secondly, when there are multiple decision makers, the interference between selection rules introduces another source of biases in estimating the underlying causal parameters. To address this problem, we provide a cooperative protocol which all decision makers must collectively adopt to recover the true causal parameters. Lastly, we complement our theoretical results with simulation studies. Our results highlight not only the importance of causal modeling as a strategy to mitigate the effect of gaming, as suggested by previous work, but also the need of a benevolent regulator to enable it.
Approximate value iteration (AVI) is a family of algorithms for reinforcement learning (RL) that aims to obtain an approximation of the optimal value function. Generally, AVI algorithms implement an iterated procedure where each step consists of (i) an application of the Bellman operator and (ii) a projection step into a considered function space. Notoriously, the Bellman operator leverages transition samples, which strongly determine its behavior, as uninformative samples can result in negligible updates or long detours, whose detrimental effects are further exacerbated by the computationally intensive projection step. To address these issues, we propose a novel alternative approach based on learning an approximate version of the Bellman operator rather than estimating it through samples as in AVI approaches. This way, we are able to (i) generalize across transition samples and (ii) avoid the computationally intensive projection step. For this reason, we call our novel operator projected Bellman operator (PBO). We formulate an optimization problem to learn PBO for generic sequential decision-making problems, and we theoretically analyze its properties in two representative classes of RL problems. Furthermore, we theoretically study our approach under the lens of AVI and devise algorithmic implementations to learn PBO in offline and online settings by leveraging neural network parameterizations. Finally, we empirically showcase the benefits of PBO w.r.t. the regular Bellman operator on several RL problems.
Deep clustering with attribute-missing graphs, where only a subset of nodes possesses complete attributes while those of others are missing, is an important yet challenging topic in various practical applications. It has become a prevalent learning paradigm in existing studies to perform data imputation first and subsequently conduct clustering using the imputed information. However, these ``two-stage" methods disconnect the clustering and imputation processes, preventing the model from effectively learning clustering-friendly graph embedding. Furthermore, they are not tailored for clustering tasks, leading to inferior clustering results. To solve these issues, we propose a novel Attribute-Missing Graph Clustering (AMGC) method to alternately promote clustering and imputation in a unified framework, where we iteratively produce the clustering-enhanced nearest neighbor information to conduct the data imputation process and utilize the imputed information to implicitly refine the clustering distribution through model optimization. Specifically, in the imputation step, we take the learned clustering information as imputation prompts to help each attribute-missing sample gather highly correlated features within its clusters for data completion, such that the intra-class compactness can be improved. Moreover, to support reliable clustering, we maximize inter-class separability by conducting cost-efficient dual non-contrastive learning over the imputed latent features, which in turn promotes greater graph encoding capability for clustering sub-network. Extensive experiments on five datasets have verified the superiority of AMGC against competitors.
Graph Neural Networks (GNNs), despite achieving remarkable performance across different tasks, are theoretically bounded by the 1-Weisfeiler-Lehman test, resulting in limitations in terms of graph expressivity. Even though prior works on topological higher-order GNNs overcome that boundary, these models often depend on assumptions about sub-structures of graphs. Specifically, topological GNNs leverage the prevalence of cliques, cycles, and rings to enhance the message-passing procedure. Our study presents a novel perspective by focusing on simple paths within graphs during the topological message-passing process, thus liberating the model from restrictive inductive biases. We prove that by lifting graphs to path complexes, our model can generalize the existing works on topology while inheriting several theoretical results on simplicial complexes and regular cell complexes. Without making prior assumptions about graph sub-structures, our method outperforms earlier works in other topological domains and achieves state-of-the-art results on various benchmarks.
Data valuation is concerned with determining a fair valuation of data from data sources to compensate them or to identify training examples that are the most or least useful for predictions. With the rising interest in personal data ownership and data protection regulations, model owners will likely have to fulfil more data deletion requests. This raises issues that have not been addressed by existing works: Are the data valuation scores still fair with deletions? Must the scores be expensively recomputed? The answer is no. To avoid recomputations, we propose using our data valuation framework DeRDaVa upfront for valuing each data source's contribution to preserving robust model performance after anticipated data deletions. DeRDaVa can be efficiently approximated and will assign higher values to data that are more useful or less likely to be deleted. We further generalize DeRDaVa to Risk-DeRDaVa to cater to risk-averse/seeking model owners who are concerned with the worst/best-cases model utility. We also empirically demonstrate the practicality of our solutions.
N-gram Unsupervised Compoundation and Feature Injection for Better Symbolic Music Understanding
PDF ↗The first step to apply deep learning techniques for symbolic music understanding is to transform musical pieces (mainly in MIDI format) into sequences of predefined tokens like note pitch, note velocity, and chords. Subsequently, the sequences are fed into a neural sequence model to accomplish specific tasks. Music sequences exhibit strong correlations between adjacent elements, making them prime candidates for N-gram techniques from Natural Language Processing (NLP). Consider classical piano music: specific melodies might recur throughout a piece, with subtle variations each time. In this paper, we propose a novel method, NG-Midiformer, for understanding symbolic music sequences that leverages the N-gram approach. Our method involves first processing music pieces into word-like sequences with our proposed unsupervised compoundation, followed by using our N-gram Transformer encoder, which can effectively incorporate N-gram information to enhance the primary encoder part for better understanding of music sequences. The pre-training process on large-scale music datasets enables the model to thoroughly learn the N-gram information contained within music sequences, and subsequently apply this information for making inferences during the fine-tuning stage. Experiment on various datasets demonstrate the effectiveness of our method and achieved state-of-the-art performance on a series of music understanding downstream tasks. The code and model weights will be released at https://github.com/CinqueOrigin/NG-Midiformer.