Graph Domain Adaptation (GDA) transfers knowledge from labeled source graphs to unlabeled target graphs, addressing the challenge of label scarcity. However, existing GDA methods typically assume that both source and target graphs exhibit homophily, leading existing methods to perform poorly when heterophily is present. Furthermore, the lack of labels in the target graph makes it impossible to assess its homophily level beforehand. To address this challenge, we propose a novel homophily-agnostic approach that effectively transfers knowledge between graphs with varying degrees of homophily. Specifically, we adopt a divide-and-conquer strategy that first separately reconstructs highly homophilic and heterophilic variants of both the source and target graphs, and then performs knowledge alignment separately between corresponding graph variants. Extensive experiments conducted on five benchmark datasets demonstrate the superior performance of our approach, particularly highlighting its substantial advantages on heterophilic graphs.
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Towards Illumination-Aware Restoration of Metalens-Captured Images: A New Dataset and a Strong Baseline
PDF ↗Metalenses offer compelling advantages such as lightweight and ultra-thin design, making them promising alternatives to conventional lenses. However, their widespread adoption is hindered by image quality degradation caused by chromatic and angular aberrations. To mitigate this, restoration processes are often necessary to recover high-quality RGB images from metalens-captured inputs. While recent deep learning-based restoration methods show promise, they typically (1) blur or distort peripheral regions, or (2) fail entirely under unseen illumination conditions. To advance metalens image restoration, we introduce IlluMeta---the first and largest real-world, illumination-aware metalens image dataset—captured across diverse lighting environments. In addition, we propose a novel end-to-end restoration framework that directs attention to challenging regions and adaptively adjusts to varying illuminations via reinforcement learning. Experiments show that our method can be applied in a plug-and-play manner to enhance existing models, significantly improving image restoration quality, especially under unseen lighting conditions, paving the way for broader real-world deployment of metalens technologies.
Property-constrained molecular generation and editing are crucial in AI-driven drug discovery but remain hindered by two factors: (i) capturing the complex relationships between molecular structures and multiple properties remains challenging, and (ii) the narrow coverage and incomplete annotations of molecular properties weaken the effectiveness of property-based models. To tackle these limitations, we propose HSPAG, a data-efficient framework featuring hierarchical structure–property alignment. By treating SMILES and molecular properties as complementary modalities, the model learns their relationships at atom, substructure, and whole-molecule levels. Moreover, we select representative samples through scaffold clustering and hard samples via an auxiliary variational auto-encoder (VAE), substantially reducing the required pre-training data. In addition, we incorporate a property relevance-aware masking mechanism and diversified perturbation strategies to enhance generation quality under sparse annotations. Experiments demonstrate that HSPAG captures fine-grained structure–property relationships and supports controllable generation under multiple property constraints. Two real-world case studies further validate the editing capabilities of HSPAG.
Reasoning-intensive ranking models built on Large Language Models (LLMs) have made notable progress. However, existing approaches often rely on large-scale LLMs and explicit Chain-of-Thought (CoT) reasoning, resulting in high computational cost and latency that limit real-world use. To address this, we propose TFRank, an efficient pointwise reasoning ranker based on small-scale LLMs. To improve ranking performance, TFRank effectively integrates CoT data, fine-grained score supervision, and multi-task training. Furthermore, it achieves an efficient "Think-Free" reasoning capability by employing a "think-mode switch" and pointwise format constraints. Specifically, this allows the model to leverage explicit reasoning during training while delivering precise relevance scores for complex queries at inference without generating any reasoning chains. Experiments show that TFRank achieves performance comparable to models with four times more parameters on the BRIGHT benchmark, and demonstrates strong competitiveness on the BEIR benchmark. Further analysis shows that TFRank achieves an effective balance between performance and efficiency, providing a practical solution for integrating advanced reasoning into real-world systems.
Test-time adaptation (TTA) has proven effective in mitigating performance drops under single-domain distribution shifts by updating model parameters during inference. However, real-world deployments often involve mixed distribution shifts---where test samples are affected by diverse and potentially conflicting domain factors---posing significant challenges even for state-of-the-art TTA methods. A key limitation in existing approaches is their reliance on a unified adaptation path, which fails to account for the fact that optimal gradient directions can vary significantly across different domains. Moreover, current benchmarks focus only on synthetic or homogeneous shifts, failing to capture the complexity of real-world heterogeneous mixed distribution shifts. To address this, we propose MoETTA, a novel entropy-based TTA framework that integrates the Mixture-of-Experts (MoE) architecture. Rather than enforcing a single parameter update rule for all test samples, MoETTA introduces a set of structurally decoupled experts, enabling specialization along diverse gradient directions. This design allows the model to better accommodate heterogeneous shifts through flexible and disentangled parameter updates. To simulate realistic deployment conditions, we introduce two new benchmarks: potpourri and potpourri+. While classical settings focus solely on synthetic corruptions (i.e., ImageNet-C), potpourri encompasses a broader range of domain shifts—including natural, artistic, and adversarial distortions—capturing more realistic deployment challenges. On top of that, potpourri+ further includes source-domain samples to evaluate robustness against catastrophic forgetting. Extensive experiments across three mixed distribution shifts settings show that MoETTA consistently outperforms strong baselines, establishing new state-of-the-art performance and highlighting the benefit of modeling multiple adaptation directions via expert-level diversity.
Due to the continuous increase of multimedia data on the internet, online hashing has garnered considerable attention for handling multi-modal data streams. However, most existing online hashing approaches focus solely on data growth of samples, overlooking the dynamics of classes. In this paper, we simultaneously address the challenges of both sample-level and class-level growth, and propose a novel Online Hashing method with Expanding Label Space (OH-ELS) for cross-modal retrieval. In OH-ELS, multi-modal data arrives continuously, and incoming data may introduce new classes. To avoid catastrophic forgetting, we transfer the historical knowledge at both the sample and class levels. At the sample-level, a small subset of anchor codes from old data are replayed to preserve the similarities between new data and old data. At the class-level, a consistency regularizer is applied to new classifiers to leverage the priors of historical classes. To ensure both efficiency and accuracy, a discrete optimization algorithm is proposed to solve the binary-constrained optimization problem without relaxation. Experimental results illustrate the effectiveness and superiority of OH-ELS in class-incremental cross-modal retrieval compared with the state-of-the-art methods.
Multimodal large language models (LMMs) have demonstrated remarkable capabilities across diverse vision-language tasks, including image captioning, visual question answering, and text-image retrieval. However, their computational complexity and memory footprint, particularly in the key-value (KV) cache during inference, pose significant challenges for real-time deployment, especially on resource-constrained devices. In this paper, we propose Dynamic KV Cache Quantization, a novel quantization strategy tailored for multimodal LMMs. Our approach applies per-channel quantization to (K) and per-token quantization to (V), leveraging their respective statistical distributions to optimize precision allocation. Additionally, we introduce an adaptive token and channel recording mechanism that dynamically adjusts quantization parameters based on real-time distribution tracking, effectively mitigating the impact of outliers. To further enhance compression efficiency, we implement fine-grained grouping, which partitions KV tensors into localized subgroups, enabling more adaptive quantization. Experimental results on LLaVA-1.5 (7B/13B) and Qwen-VL across multiple multimodal benchmarks demonstrate that our method significantly outperforms existing KV-cache quantization approaches, achieving a superior trade-off between memory efficiency and model accuracy.
Decomposing and Composing: Towards Efficient Vision-Language Continual Learning via Rank-1 Expert Pool in a Single LoRA
PDF ↗Continual learning (CL) in vision-language models (VLMs) faces significant challenges in improving task adaptation and avoiding catastrophic forgetting. Existing methods usually have heavy inference burden or rely on external knowledge, while Low-Rank Adaptation (LoRA) has shown potential in reducing these issues by enabling parameter-efficient tuning. However, considering directly using LoRA to alleviate the catastrophic forgetting problem is non-trivial, we introduce a novel framework that restructures a single LoRA module as a decomposable Rank-1 Expert Pool. Our method learns to dynamically compose a sparse, task-specific update by selecting from this expert pool, guided by the semantics of the [CLS] token. In addition, we propose an Activation-Guided Orthogonal (AGO) loss that orthogonalizes critical parts of LoRA weights across tasks. This sparse composition and orthogonalization enable fewer parameter updates, resulting in domain-aware learning while minimizing inter-task interference and maintaining downstream task performance. Extensive experiments across multiple settings demonstrate state-of-the-art results in all metrics, surpassing zero-shot upper bounds in generalization. Notably, it reduces trainable parameters by 96.7% compared to the baseline method, eliminating reliance on external datasets or task-ID discriminators. The merged LoRAs retain less weights and incur no inference latency, making our method computationally lightweight.
Reliable prediction of train delays is essential for enhancing the robustness and efficiency of railway transportation systems. In this work, we reframe delay forecasting as a stochastic simulation task, modeling state-transition dynamics through imitation learning. We introduce Drift-Corrected Imitation Learning (DCIL), a novel self-supervised algorithm that extends DAgger by incorporating distance-based drift correction, thereby mitigating covariate shift during rollouts without requiring access to an external oracle or adversarial schemes. Our approach synthesizes the dynamical fidelity of event-driven models with the representational capacity of data-driven methods, enabling uncertainty-aware forecasting via Monte Carlo simulation. We evaluate DCIL using a comprehensive real-world dataset from \textsc{Infrabel}, the Belgian railway infrastructure manager, which encompasses over three million train movements. Our results, focused on predictions up to 30 minutes ahead, demonstrate superior predictive performance of DCIL over traditional regression models and behavioral cloning on deep learning architectures, highlighting its effectiveness in capturing the sequential and uncertain nature of delay propagation in large-scale networks.
FlorE: Integrating Full Lorentz Group and Directional Offsets for Effective Knowledge Graph Embedding
PDF ↗Knowledge Graph Embedding (KGE) aims to map entities and relationships into a continuous vector space to facilitate reasoning and downstream tasks. Although previous KGE methods based on Euclidean, complex spaces, or hyperbolic spaces have performed well, they still struggle to effectively model Z-Paradox relation patterns which account for a large proportion in each knowledge graph. To address this issue, we propose a novel KGE method **FlorE** which integrates full Lorentz Group and directional offset operation in hyperbolic space for KGE task. Specifically, we incorporates the full Lorentz Group to enable the same relation in knowledge graph (KG) to perform indefinite isometry, thus avoiding the overlapping of entities. Meanwhile, we implement directional offset operation via exponential mapping to transform the relations to the same Lorentz manifold of the entities, thus maintaining geometric consistency for the relations and entities in KG. By integrating these two techniques, FlorE can effectively model the Z-Paradox relation patterns and improve the representation learning ability for KGs. Experiments on the five benchmark datasets demonstrate that our method achieves state-of-the-art performance. For the Z-Paradox relation patterns, the improvement achieves **26.7%**, **15.6%**, **35.4%**, **33.7%**, and **31.5%** on FB15k-237, WN18RR, CoDEx-S, CoDEx-M and CoDEx-L, respectively.
Time series generation is essential for advancing data-driven modeling and decision-making across a wide range of domains. However, existing approaches primarily focus on global patterns, often failing to capture local key patterns such as abrupt changes or anomalies. These key patterns are crucial for interpretability and operational decision making, as they frequently represent intervention points with significant real-world impact. To bridge this gap, we propose Key Prototypes-Guided Diffusion (K-ProtoDiff) for time series generation , a new model that learns the global data distribution while preserving localized key patterns critical for temporal dynamics. In K-ProtoDiff, we first derive time series prototype representations through adaptive self-supervised learning. Then, a key prototype assignment module is used to extract prototype weights, forming key prototype-aware representations that serve as conditional guidance for generation. During sampling, to further enhance the fidelity of key patterns during the denoising process, we propose Reflection Sampling (R-Sampling), a step-wise refinement strategy that encourages the reverse trajectory to better align with key prototype constraints. Experiments on nine real-world datasets demonstrate that K-ProtoDiff significantly outperforms state-of-the-art baselines in key pattern retention, achieving an average 77.6% improvement in key pattern preservation.
Generalized Category Discovery (GCD) aims to classify unlabeled data by leveraging knowledge from labeled categories. While existing methods have achieved remarkable progress, they often treat images as flat feature sets, neglecting the intrinsic hierarchy: where key objects dominate meaning and backgrounds serve as context. For instance, in images of a dog either standing on grass or lying on a bed, the dog remains the central semantic element, whereas the background varies. Motivated by this, we propose LEArning Intrinsic Hierarchy (LEAH), a lightweight plug-and-play module designed to model hierarchical structure within images. LEAH consists of two components: a pruner that filters task-irrelevant tokens to extract key objects, and a constructor that embeds key objects and full images into hyperbolic space using adaptive entailment cones to capture compositional semantics. LEAH can be easily integrated into existing GCD frameworks with minimal modification. When applied to SimGCD, it achieves up to 13.2% accuracy improvement on fine-grained benchmarks, demonstrating its effectiveness in discovering subtle inter-class differences through hierarchical modeling.
Incomplete multi-view clustering (IMVC) aims to discover shared cluster structures from multi-view data with partial observations. The core challenges lie in accurately imputing missing views without introducing bias, while maintaining semantic consistency across views and compactness within clusters. To address these challenges, we propose DIMVC-HIA, a novel deep IMVC framework that integrates hierarchical imputation and alignment with four key components: (1) view-specific autoencoders for latent feature extraction, coupled with a view-shared clustering predictor to produce soft cluster assignments; (2) a hierarchical imputation module that first estimates missing cluster assignments based on cross-view contrastive similarity, and then reconstructs missing features using intra-view, intra-cluster statistics; (3) an energy-based semantic alignment module, which promotes intra-cluster compactness by minimizing energy variance around low-energy cluster anchors; and (4) a contrastive assignment alignment module, which enhances cross-view consistency and encourages confident, well-separated cluster predictions. Experiments on benchmarks demonstrate that our framework achieves superior performance under varying levels of missingness.
Concept bottleneck models (CBMs) improve neural network interpretability by introducing an intermediate layer that maps human-understandable concepts to predictions. Recent work has explored the use of vision-language models (VLMs) to automate concept selection and annotation. However, existing VLM-based CBMs typically require full model retraining when new concepts are involved, which limits their adaptability and flexibility in real-world scenarios, especially considering the rapid evolution of vision-language foundation models. To address these issues, we propose Flexible Concept Bottleneck Model (FCBM), which supports dynamic concept adaptation, including complete replacement of the original concept set. Specifically, we design a hypernetwork that generates prediction weights based on concept embeddings, allowing seamless integration of new concepts without retraining the entire model. In addition, we introduce a modified sparsemax module with a learnable temperature parameter that dynamically selects the most relevant concepts, enabling the model to focus on the most informative features. Extensive experiments on five public benchmarks demonstrate that our method achieves accuracy comparable to state-of-the-art baselines with a similar number of effective concepts. Moreover, the model generalizes well to unseen concepts with just a single epoch of fine-tuning, demonstrating its strong adaptability and flexibility.
Machine unlearning (MU) has emerged as a critical tool for removing sensitive or personal information from machine learning models, empowering individuals with the right to be forgotten. While MU has achieved success in classification and generative tasks, whether this technique can be effectively applied to segmentation foundation models remains uncertain. To address this issue, we propose an efficient method, Selective Concept Unlearning (SCU), to unlearn the segmentation capability of target concepts. SCU consists of several key aspects: (1) The Multi-level Forgetting Module, designed with a hierarchical three-level suppression strategy, including (i) distillation-level: Negative distillation steers model’s output distribution away from teacher’s correct outputs, erasing its learned concept recognition. (ii) attention-level: Attention suppression minimizes model’s attention to target regions. (iii) output-level: Directly erases predictions for the target by relabeling as background. (2) The Preservation Module ensures maintaining segmentation quality for non-target concepts. Additionally, we introduce a set of metrics to evaluate segmentation unlearning methods. Experiments demonstrate that SCU consistently outperforms existing baselines.
Graph Neural Networks (GNNs) have emerged as a dominant paradigm for graph classification. Specifically, most existing GNNs mainly rely on the message passing strategy between neighbor nodes, where the expressivity is limited by the 1-dimensional Weisfeiler-Lehman (1-WL) test. Although a number of k-WL-based GNNs have been proposed to overcome this limitation, their computational cost increases rapidly with k, significantly restricting the practical applicability. Moreover, since the k-WL models mainly operate on node tuples, these k-WL-based GNNs cannot retain fine-grained node- or edge-level semantics required by attribution methods (e.g., Integrated Gradients), leading to the less interpretable problem. To overcome the above shortcomings, in this paper, we propose a novel Line Graph Aggregation Network (LGAN), that constructs a line graph from the induced subgraph centered at each node to perform the higher-order aggregation. We theoretically prove that the LGAN not only possesses the greater expressive power than the 2-WL under injective aggregation assumptions, but also has lower time complexity. Empirical evaluations on benchmarks demonstrate that the LGAN outperforms state-of-the-art k-WL-based GNNs, while offering better interpretability.
Graph neural networks (GNNs) have demonstrated impressive performance in a broad spectrum of fields, but always suffer from the generalization problem when confronted with out-of-distribution (OOD) scenarios. Information bottleneck (IB) principle, which endeavors to learn the minimally sufficient representations for downstream tasks, has been shown to be a promising strategy in dealing with this problem. However, the IB-based methods do not inherently distinguish between causal and non-causal parts in the graph, leading to underperforming OOD generalization ability. In this paper, we develop the Graph Causal Information Bottleneck (GCIB) framework, a causal extension of the IB for graph data, which is capable of jointly compressing abundant information and capturing causal dependency from the input graph. Specifically, we endow graph IB with the ability of maintaining causal control by incorporating the underlying causal structure and introducing intervention operation. On this basis, we formulate the learning objective for GCIB and present its specific implementation. Graph representations learned by GCIB can effectively preserve causal information that fundamentally determines graph properties, resulting in outstanding OOD generalization ability. Extensive experiments on both synthetic and real-world datasets demonstrate the superiority of GCIB over state-of-the-art baselines.
Deep learning models such as MLP, Transformer, and TCN have achieved remarkable success in univariate time series forecasting, typically relying on sliding window samples from historical data for training. However, while these models implicitly compress historical information into their parameters during training, they are unable to explicitly and dynamically access this global knowledge during inference, relying only on the local context within the lookback window. This results in an underutilization of rich patterns from the global history. To bridge this gap, we propose Predicting the Future by Retrieving the Past (PFRP), a novel approach that explicitly integrates global historical data to enhance forecasting accuracy. Specifically, we construct a Global Memory Bank (GMB) to effectively store and manage global historical patterns. A retrieval mechanism is then employed to extract similar patterns from the GMB, enabling the generation of global predictions. By adaptively combining these global predictions with the outputs of any local prediction model, PFRP produces more accurate and interpretable forecasts. Extensive experiments conducted on seven real-world datasets demonstrate that PFRP enhances the average performance of advanced univariate forecasting models by 8.4%.
Closer to Biological Mechanism: Drug-Drug Interaction Prediction from the Perspective of Pharmacophore
PDF ↗Drug combinations are widely used in modern medicine but may cause severe adverse drug reactions. Therefore, making effective drug-drug interactions (DDI) prediction is crucial for pharmacovigilance. Existing DDI prediction models are typically built from a structural perspective, assuming that drugs with similar molecular structures may exhibit similar interactions. However, such approaches overlook the biological mechanisms underlying DDI in the human body. This not only weakens the generalization ability of the model, but also makes its interpretability less convincing. Inspired by this, we propose a new method called PC-DDI. Unlike structure-based models, PC-DDI utilizes pharmacophores as basic unit, and designs a complete pharmacophore feature processing framework. It further constructs a pharmacophore-based bipartite graph to model interactions between pharmacophores. This approach allows us to explore the underlying mechanisms of DDI from a functional perspective. We also design a spatial attention weight graph convolution module to optimize the message passing process by integrating pharmacophore position features with node features. Furthermore, we apply causal inference to identify key pharmacophores in pharmacophore bipartite graph, enhancing the interpretability. Compared with the SOTA, PC-DDI achieves an accuracy improvement of 1.84% under the transductive setting and consistently outperforms others in all other experiments.
Estimating counterfactual outcomes from observational data is critical for informed decision-making in domains such as personalized marketing, healthcare, and online platforms. In these contexts, decision processes frequently involve high-dimensional combinatorial interventions, including bundled channel allocation or product set recommendations. For such scenarios, both causal assessment of historical strategies and optimization of novel interventions necessitate models capable of extrapolating to intervention combinations that are underrepresented or entirely absent in observational data. Specifically, in digital marketing, companies often need to evaluate new combinations of channels or target emerging user segments that have not been previously exposed. This challenge is exacerbated by inherent biases in observational datasets, stemming from prior allocation policies and targeting mechanisms, which further aggravate coverage sparsity and compromise off-support counterfactual inference. In this work, we propose Dual-Source Counterfactual Fusion (DSCF), a scalable framework that enables accurate counterfactual prediction under high-dimensional combinatorial interventions, with improved robustness to confounding bias. DSCF jointly models observational data and proxy counterfactual samples through a dual-head mixture-of-experts architecture and domain-guided fusion. This design effectively integrates bias reduction and information diversity while enabling adaptive generalization to counterfactual inputs. Extensive experiments on both synthetic and semi-synthetic datasets demonstrate the effectiveness and robustness of DSCF across diverse scenarios.