Spiking Neural Networks (SNNs) offer an attractive and energy-efficient alternative to conventional Artificial Neural Networks (ANNs) due to their sparse binary activation. When SNN meets Transformer, it shows great potential in 2D image processing. However, their application for 3D point cloud remains underexplored. To this end, we present Spiking Point Transformer (SPT), the first transformer-based SNN framework for point cloud classification. Specifically, we first design Queue-Driven Sampling Direct Encoding for point cloud to reduce computational costs while retaining the most effective support points at each time step. We introduce the Hybrid Dynamics Integrate-and-Fire Neuron (HD-IF), designed to simulate selective neuron activation and reduce over-reliance on specific artificial neurons. SPT attains state-of-the-art results on three benchmark datasets that span both real-world and synthetic datasets in the SNN domain. Meanwhile, the theoretical energy consumption of SPT is at least 6.4x less than its ANN counterpart.
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In multi-view multi-label classification (MVML), each object is described by several heterogeneous views while annotated with multiple related labels. The key to learn from such complicate data lies in how to fuse cross-view features and explore multi-label correlations, while accordingly obtain correct assignments between each object and its corresponding labels. In this paper, we proposed an advanced MVML method named VAMS, which treats each object as a bag of views and reformulates the task of MVML as a “view-label” matching selection problem. Specifically, we first construct an object graph and a label graph respectively. In the object graph, nodes represent the multi-view representation of an object, and each view node is connected to its K-nearest neighbor within its own view. In the label graph, nodes represent the semantic representation of a label. Then, we connect each view node with all labels to generate the unified “view-label” matching graph. Afterwards, a graph network block is introduced to aggregate and update all nodes and edges on the matching graph, and further generating a structural representation that fuses multi-view heterogeneity and multi-label correlations for each view and label. Finally, we derive a prediction score for each view-label matching and select the optimal matching via optimizing a weighted cross-entropy loss. Extensive results on various datasets have verified that our proposed VAMS can achieve superior or comparable performance against state-of-the-art methods.
Multi-instance multi-label classification (MIML) is a fundamental task in machine learning, where each data sample comprises a bag containing several instances and multiple binary labels. Despite its wide applications, the data collection process involves matching multiple instances and labels, typically resulting in high annotation costs. In this paper, we study a novel yet practical crowdsourced multi-instance multi-label classification (CMIML) setup, where labels are collected from multiple crowd sources. To address this problem, we first propose a novel data generation process for CMIML, i.e., cross-label transition, where cross-label annotation error is more likely to appear rather than previous single-label transition assumption, due to the inherent similarity of localized instances from different classes. Then, we formally define the cross-label transition by cross-label transition matrices which are dependent across classes. Subsequently, we establish the first unbiased risk estimator for CMIML and further improve it through aggregation techniques, along with a rigorous generalization error bound. We also provide a practical implementation of cross-label transition matrix estimation. Comprehensive experiments on six benchmark datasets under various scenarios demonstrate that our algorithm outperforms the baselines by a large margin, validating its effectiveness in handling the CMIML problem.
Graph Neural Networks are powerful tools for modeling graph-structured data but their interpretability remains a significant challenge. Existing model-agnostic GNN explainers aim to identify critical subgraphs or node features relevant to task predictions but often rely on GNN predictions for supervision, lacking ground-truth explanations. This limitation can introduce biases, causing explanations to fail in accurately reflecting the GNN's decision-making processes. To address this, we propose a novel explainer for GNNs with graph segmentation and contrastive learning. Our model introduces a graph segmentation learning module to divide the input graph into explanatory and redundant subgraphs. Next, we implement edge perturbation to augment these subgraphs, generating multiple positive and negative pairs for contrastive learning between explanatory and redundant subgraphs. Finally, we develop a contrastive learning module to guide the learning of explanatory and redundant subgraphs by pulling positive pairs with the same explanatory subgraphs closer while pushing negative pairs with different explanatory subgraphs far away. This approach allows for a clearer distinction of critical subgraphs, enhancing the fidelity of the explanations. We conducted extensive experiments on graph classification and node classification tasks, demonstrating the effectiveness of the proposed method.
Partial Label Causal Representation Learning for Instance-Dependent Supervision and Domain Generalization
PDF ↗Partial label learning (PLL) addresses situations where each training example is associated with a set of candidate labels, among which only one corresponds to the true class label. As the candidate labels often come from crowdsourced workers, their generation is inherently dependent on the features of the instance. Existing PLL methods primarily aim to resolve these ambiguous labels to enhance classification accuracy, overlooking the opportunity to use this feature dependency for causal representation learning. This focus on accuracy can make PLL systems vulnerable to stylistic variations and shifts in domain. In this paper, we explore the learning of causal representations within an instance-dependent PLL framework, introducing a new approach that uncovers identifiable latent representations. By separating content from style in the identified causal representation, we introduce CausalPLL+, an algorithm for instance-dependent PLL based on causal representation. Our algorithm performs exceptionally well in terms of both classification accuracy and generalization robustness. Qualitative and quantitative experiments on instance-dependent PLL benchmarks and domain generalization tasks verify the effectiveness of our approach.
Partial multi-view classification (PMvC) poses a significant challenge due to the incomplete nature of multi-view data, which complicates effective information fusion and accurate classification. Existing PMvC methods typically rely on heuristic evaluations of view informativeness to achieve global alignment for downstream classification tasks. However, these approaches suffer from two critical issues: information redundancy and semantic misalignment. The complexity of missing data not only leads to over-reliance on redundant or less informative views but also exacerbates semantic misalignment across views, making it difficult for existing methods to effectively capture and discriminate the class-related features. To address these issues, this work proposes a novel GLobal-semantic Alignment Distillation (GLAD) model for partial multi-view classification without requiring imputation. Our approach incorporates a self-distillation mechanism that enables the model to extract informative features and achieve global semantic alignment across views. The key insight of GLAD is leveraging labels as semantic anchors to guide the alignment of partial multi-view features. By integrating labels with extracted features via a cross-attention mechanism, we generate ideal embeddings that consistently capture global semantics across views. These embeddings then serve as intermediate supervision for distilling the student model, ensuring robust semantic alignment even with missing views. We further introduce a margin-aware weighting strategy to enhance the model's discriminative ability. Extensive experimental results validate the effectiveness and superiority of the proposed method, showcasing significant improvements in classification performance over existing techniques.
Graph Neural Networks (GNNs) has been widely used in a variety of fields because of their great potential in representing graph-structured data. However, lacking of rigorous uncertainty estimations limits their application in high-stakes. Conformal Prediction (CP) can produce statistically guaranteed uncertainty estimates by using the classifier's probability estimates to obtain prediction sets, which contains the true class with a user-specified probability. In this paper, we propose a Rank-based CP during training framework to GNNs (RCP-GNN) for reliable uncertainty estimates to enhance the trustworthiness of GNNs in the node classification scenario. By exploiting rank information of the classifier's outcome, prediction sets with desired coverage rate can be efficiently constructed. The strategy of CP during training with differentiable rank-based conformity loss function is further explored to adapt prediction sets according to network topology information. In this way, the composition of prediction sets can be guided by the goal of jointly reducing inefficiency and probability estimation errors. Extensive experiments on several real-world datasets show that our model achieves any pre-defined target marginal coverage while significantly reducing the inefficiency compared with state-of-the-art methods.
While Large Language Models (LLMs) have shown exceptional generalization capabilities, their ability to process graph data, such as molecular structures, remains limited. To bridge this gap, this paper proposes Graph2Token, an efficient solution that aligns graph tokens to LLM tokens. The key idea is to represent a graph token with the LLM token vocabulary, without fine-tuning the LLM backbone. To achieve this goal, we first construct a molecule-text paired dataset from multi-sources, including CHEBI and HMDB, to train a graph structure encoder, which reduces the distance between graphs and texts representations in the feature space. Then, we propose a novel alignment strategy that associates a graph token with LLM tokens. To further unleash the potential of LLMs, we collect molecular IUPAC name identifiers, which are incorporated into the LLM prompts. By aligning molecular graphs as special tokens, we can activate LLMs' generalization ability to molecular few-shot learning. Extensive experiments on molecular classification and regression tasks demonstrate the effectiveness of our proposed Graph2Token.
This paper addresses generalized category discovery (GCD), the task of clustering unlabeled data from potentially known or unknown categories with the help of labeled instances from each known category. Compared to traditional semi-supervised learning, GCD is more challenging because unlabeled data could be from novel categories not appearing in labeled data. Current state-of-the-art methods typically learn a parametric classifier assisted by self-distillation. While being effective, these methods do not make use of cross-instance similarity to discover class-specific semantics which are essential for representation learning and category discovery. In this paper, we revisit the association-based paradigm and propose a Prior-constrained Association Learning method to capture and learn the semantic relations within data. In particular, the labeled data from known categories provides a unique prior for the association of unlabeled data. Unlike previous methods that only adopts the prior as a pre or post-clustering refinement, we fully incorporate the prior into the association process, and let it constrain the association towards a reliable grouping outcome. The estimated semantic groups are utilized through non-parametric prototypical contrast to enhance the representation learning. A further combination of both parametric and non-parametric classification complements each other and leads to a model that outperforms existing methods by a significant margin. On multiple GCD benchmarks, we perform extensive experiments and validate the effectiveness of our proposed method.
Graph Neural Networks (GNNs) have shown efficacy in graph node classification, but face computational challenges on large-scale graphs. Although existing graph reduction methods address these issues, they still require high computational resources and fail to prioritize robust performance on out-of-distribution data. To tackle these challenges, we introduce the subgraph invariant learning paradigm, inspired by the small-world phenomenon. This approach enables models trained on specific subgraphs to generalize across diverse subgraphs, reducing computational demands, and enhancing scalability. To promote generalization, we maximize the invariance log-likelihood by deriving a theoretical lower bound of it and formulating the InVar loss. This loss minimizes the discrepancy between node representations and their corresponding invariance representations while maximizing the entropy of the node representation. In response to InVar loss, we propose the Invariance Facilitation Model (IFM), comprising the Invariance Representation Encoder (IRE) and Node Representation Encoder (NRE). IRE, capturing the invariance representations, utilizes Invariance ATTention (InvarATT) to compress long-range dependencies, while NRE learns the node representation, by integrating invariance representations via Telematic ATTention (TeleATT) and exchanging local information within each subgraph through GNNs. Evaluations on four large-scale graph datasets demonstrate the effectiveness, computational efficiency, and interpretability of IFM for large-scale graph node classification.
From Logistic Regression to the Perceptron Algorithm: Exploring Gradient Descent with Large Step Sizes
PDF ↗We focus on the classification problem with a separable dataset, one of the most important and classical problems from machine learning. The standard approach to this task is logistic regression with gradient descent (LR+GD). Recent studies have observed that LR+GD can find a solution with arbitrarily large step sizes, defying conventional optimization theory. Our work investigates this phenomenon and makes three interconnected key observations about LR+GD with large step sizes. First, we find a remarkably simple explanation of why LR+GD with large step sizes solves the classification problem: LR+GD reduces to a batch version of the celebrated perceptron algorithm when the step size tends to infinity. Second, we observe that larger step sizes lead LR+GD to higher logistic losses when it tends to the perceptron algorithm, but larger step sizes also lead to faster convergence to a solution for the classification problem, meaning that logistic loss is an unreliable metric of the proximity to a solution. Surprisingly, high loss values can actually indicate faster convergence. Third, since the convergence rate in terms of loss function values of LR+GD is unreliable, we examine the iteration complexity required by LR+GD with large step sizes to solve the classification problem and prove that this complexity is suboptimal. To address this, we propose a new method, Normalized LR+GD – based on the connection between LR+GD and the perceptron algorithm – with much better theoretical guarantees.
Explanation for deep learning models on time series classification (TSC) tasks is an important and challenging problem. Most existing approaches use attribution maps to explain outcomes. However, they have limitations in generating explanations that are well-aligned with humans's perceptions. Recently LIME-based approaches provide a more meaningful explanation via segmenting the data. However, these approaches are still suffering from the processes of segment generations and evaluations. In this paper, we propose a novel time series explanation approach called InteDisUX to overcome these problems. Our technique utilizes the segment-level integrated gradient (SIG) for calculating importance scores for an initial set of small and equal segments before iteratively merge two consecutive ones to create better explanations under a unique greedy strategy guided by two new proposed metrics including discrimination and faithfulness gains. By this way, our method does not depend on predefined segments like others while being robusts to instability, poor local fidelity and data imbalance like LIME-based methods. Furthermore, InteDisUX is the first work to use the model's information to improve the set of segments} for time series explanation. Extensive experiments show that our method outperforms LIME-based ones in 12 datasets in terms of faithfulness and 8/12 datasets in terms of robustness.
Long-tailed (LT) data distribution is common in multi-label image classification (MLC) and can significantly impact the performance of classification models. One reason is the challenge of learning unbiased instance representations (i.e. features) for imbalanced datasets. Additionally, the co-occurrence of head/tail classes within the same instance, along with complex label dependencies, introduces further challenges. In this work, we delve into this problem through the lens of neural collapse (NC). NC refers to a phenomenon where the last-layer features and classifier of a deep neural network model exhibit a simplex Equiangular Tight Frame (ETF) structure during its terminal training phase. This structure creates an optimal linearly separable state. However, this phenomenon typically occurs in balanced datasets but rarely applies to the typical imbalanced problem. To induce NC properties under Long-tailed multi-label classification (LT-MLC) conditions, we propose an approach named MLC-NC, which aims to learn high-quality data representations and improve the model’s generalization ability. Specifically, MLC-NC accounts for the fact that different labels correspond to different feature parts located in images. MLC-NC extracts class-wise features from each instance through a cross-attention mechanism. To guide the features toward the ETF structure, we introduce visual-semantic feature alignment with a fixed ETF structured label embedding, which helps to learn evenly distributed class centers. To reduce within-class feature variation, we introduce collapse calibration within a lower-dimensional feature space. To mitigate classification bias, we concatenate features and feed them into a binarized fixed ETF classifier. As an orthogonal approach to existing methods, MLC-NC can be seamlessly integrated into various frameworks. Extensive experiments on widely-used benchmarks demonstrate the effectiveness of our method.
Deep learning has significantly advanced time series forecasting through its powerful capacity to capture sequence relationships. However, training these models with the Mean Square Error (MSE) loss often results in over-smooth predictions, making it challenging to handle the complexity and learn high-entropy features from time series data with high variability and unpredictability. In this work, we introduce a novel approach by tokenizing time series values to train forecasting models via cross-entropy loss, while considering the continuous nature of time series data. Specifically, we propose a Hierarchical Classification Auxiliary Network, HCAN, a general model-agnostic component that can be integrated with any forecasting model. HCAN is based on a Hierarchy-Aware Attention module that integrates multi-granularity high-entropy features at different hierarchy levels. At each level, we assign a class label for timesteps to train an Uncertainty-Aware Classifier. This classifier mitigates the over-confidence in softmax loss via evidence theory. We also implement a Hierarchical Consistency Loss to maintain prediction consistency across hierarchy levels. Extensive experiments integrating HCAN with state-of-the-art forecasting models demonstrate substantial improvements over baselines on several real-world datasets.
BGDB: Bernoulli-Gaussian Decision Block with Improved Denoising Diffusion Probabilistic Models
PDF ↗Generative models can enhance discriminative classifiers by constructing complex feature spaces, thereby improving performance on intricate datasets. Conventional methods typically augment datasets with more detailed feature representations or increase dimensionality to make nonlinear data linearly separable. Utilizing a generative model solely for feature space processing falls short of unlocking its full potential within a classifier and typically lacks a solid theoretical foundation. We base our approach on a novel hypothesis: the probability information (logit) derived from a single model training can be used to generate the equivalent of multiple training sessions. Leveraging the central limit theorem, this synthesized probability information is anticipated to converge toward the true probability more accurately. To achieve this goal, we propose the Bernoulli-Gaussian Decision Block (BGDB), a novel module inspired by the Central Limit Theorem and the concept that the mean of multiple Bernoulli trials approximates the probability of success in a single trial. Specifically, we utilize Improved Denoising Diffusion Probabilistic Models (IDDPM) to model the probability of Bernoulli Trials. Our approach shifts the focus from reconstructing features to reconstructing logits, transforming the logit from a single iteration into logits analogous to those from multiple experiments. We provide the theoretical foundations of our approach through mathematical analysis and validate its effectiveness through experimental evaluation using various datasets for multiple imaging tasks, including both classification and segmentation.
Training deep Convolutional Neural Networks (CNNs) presents unique challenges, including the pervasive issue of elimination singularities—consistent deactivation of nodes leading to degenerate manifolds within the loss landscape. These singularities impede efficient learning by disrupting feature propagation. To mitigate this, we introduce Pool Skip, an architectural enhancement that strategically combines a Max Pooling, a Max Unpooling, a 3 × 3 convolution, and a skip connection. This configuration helps stabilize the training process and maintain feature integrity across layers. We also propose the Weight Inertia hypothesis, which underpins the development of Pool Skip, providing theoretical insights into mitigating degradation caused by elimination singularities through dimensional and affine compensation. We evaluate our method on a variety of benchmarks, focusing on both 2D natural and 3D medical imaging applications, including tasks such as classification and segmentation. Our findings highlight Pool Skip's effectiveness in facilitating more robust CNN training and improving model performance.
Formal XAI is an emerging field that focuses on providing explanations with mathematical guarantees for the decisions made by machine learning models. A significant amount of work in this area is centered on the computation of ``sufficient reasons''. Given a model M and an input instance x, a sufficient reason for the decision x is a subset S of the features of x such that for any instance z that has the same values as x for every feature in S, it holds that M(x) = M(z). Intuitively, this means that the features in S are sufficient to fully justify the classification of x by M. For sufficient reasons to be useful in practice, they should be as small as possible, and a natural way to reduce the size of sufficient reasons is to consider a probabilistic relaxation; the probability of M(x) = M(z) must be at least some value delta in (0,1], where z is a random instance that coincides with x on the features in S. Computing small delta-sufficient reasons (delta-SRs) is known to be a theoretically hard problem; even over decision trees — traditionally deemed simple and interpretable models — strong inapproximability results make the efficient computation of small delta-SRs unlikely. We propose the notion of (delta, epsilon)-SR, a simple relaxation of delta-SRs, and show that this kind of explanations can be computed efficiently over linear models.
When trained with severely imbalanced data, deep neural networks often struggle to accurately recognize classes with few samples. Previous studies in long-tailed recognition have attempted to rebalance biased learning using known sample distributions, primarily addressing different classification difficulties at the class level. However, these approaches often overlook the instance difficulty variation within each class. In this paper, we propose a difficulty-aware balancing margin (DBM) loss, which considers both class imbalance and instance difficulty. DBM loss comprises two components: a class-wise margin to mitigate learning bias caused by imbalanced class frequencies, and an instance-wise margin assigned to hard positive samples based on their individual difficulty. DBM loss improves class discriminativity by assigning larger margins to more difficult samples. Our method effortlessly combine with existing approaches and consistently improves performance across various long-tailed recognition benchmarks.
Open-Set Cross-Network Node Classification via Unknown-Excluded Adversarial Graph Domain Alignment
PDF ↗Existing cross-network node classification methods are mainly proposed for closed-set setting, where the source network and the target network share exactly the same label space. Such a setting is restricted in real-world applications, since the target network might contain additional classes that are not present in the source. In this work, we study a more realistic open-set cross-network node classification (O-CNNC) problem, where the target network contains all the known classes in the source and further contains several target-private classes unseen in the source. Borrowing the concept from open-set domain adaptation, all target-private classes are defined as an additional “unknown” class. To address the challenging O-CNNC problem, we propose an unknown-excluded adversarial graph domain alignment (UAGA) model with a separate-adapt training strategy. Firstly, UAGA roughly separates known classes from unknown class, by training a graph neural network encoder and a neighborhood-aggregation node classifier in an adversarial framework. Then, unknown-excluded adversarial domain alignment is customized to align only target nodes from known classes with the source, while pushing target nodes from unknown class far away from the source, by assigning positive and negative domain adaptation coefficient to known class nodes and unknown class nodes. Extensive experiments on real-world datasets demonstrate significant outperformance of the proposed UAGA over state-of-the-art methods on O-CNNC.
Improving Model Probability Calibration by Integration of Large Data Sources with Biased Labels
PDF ↗Probability calibration transforms raw output of a classification model into empirically interpretable probability. When the model is purposed to detect rare event and only a small expensive data source has clean labels, it becomes extraordinarily challenging to obtain accurate probability calibration. Utilizing an additional large cheap data source is very helpful, however, such data sources oftentimes suffer from biased labels. To this end, we introduce an approximate expectation-maximization (EM) algorithm to extract useful information from the large data sources. For a family of calibration methods based on the logistic likelihood, we derive closed-form updates and call the resulting iterative algorithm CalEM. We show that CalEM inherits convergence guarantees from the approximate EM algorithm. We test the proposed model in simulation and on the real marketing datasets, where it shows significant performance increases.