AAAI 2026 论文列表

Retrieving molecular structures from tandem mass spectra is a crucial step in rapid compound identification. Existing retrieval methods, such as traditional mass spectral library matching, suffer from limited spectral library coverage, while recent cross-modal representation learning frameworks often encounter modality misalignment, resulting in suboptimal retrieval accuracy and generalization. To address these limitations, we propose GLMR, a Generative Language Model-based Retrieval framework that mitigates the cross-modal misalignment through a two-stage process. In the pre-retrieval stage, a contrastive learning-based model identifies top candidate molecules as contextual priors for the input mass spectrum. In the generative retrieval stage, these candidate molecules are integrated with the input mass spectrum to guide a generative model in producing refined molecular structures, which are then used to re-rank the candidates based on molecular similarity. Experiments on both MassSpecGym and the proposed MassRET-20k dataset demonstrate that GLMR significantly outperforms existing methods, achieving over 40% improvement in top-1 accuracy and exhibiting strong generalizability.

The challenge in WiFi-based cross-domain Behavior Recognition lies in the significant interference of domain-specific signals on gesture variation. However, previous methods alleviate this interference by mapping the phase from multiple domains into a common feature space. If the Doppler Frequency Shift (DFS) signal is used to dynamically supplement the phase features to achieve better generalization, it enables the model to not only explore a wider feature space but also to avoid potential degradation of gesture semantic information. Specifically, we propose a novel Salient-aware Adaptive WiFi Sensing for Cross-domain Behavior Recognition (Wi-CBR), which constructs a dual-branch self-attention module that captures temporal features from phase information reflecting dynamic path length variations while extracting kinematic features from DFS correlated with motion velocity. Moreover, we design a Saliency Guidance Module that employs group attention mechanisms to mine critical activity features and utilizes gating mechanisms to optimize information entropy, facilitating feature fusion and enabling effective interaction between salient and non-salient behavioral characteristics. Extensive experiments on two large-scale public datasets (Widar3.0 and XRF55) demonstrate the superior performance of our method in both in-domain and cross-domain scenarios.

Simulating microstructure evolution (MicroEvo) is vital for materials design but demands high numerical accuracy, efficiency, and physical fidelity. Although recent studies on deep learning (DL) offers a promising alternative to traditional solvers, the field lacks standardized benchmarks. Existing studies are flawed due to a lack of comparing specialized MicroEvo DL models with state-of-the-art spatio-temporal architectures, an overemphasis on numerical accuracy over physical fidelity, and a failure to analyze error propagation over time. To address these gaps, we introduce MicroEvoEval, the first comprehensive benchmark for image-based microstructure evolution prediction. We evaluate 14 models, encompassing both domain-specific and general-purpose architectures, across four representative MicroEvo tasks with datasets specifically structured for both short- and long-term assessment. Our multi-faceted evaluation framework goes beyond numerical accuracy and computational cost, incorporating a curated set of structure-preserving metrics to assess physical fidelity. Our extensive evaluations yield several key insights. Notably, we find that modern architectures (e.g., VMamba), not only achieve superior long-term stability and physical fidelity but also operate with an order-of-magnitude greater computational efficiency. The results highlight the necessity of holistic evaluation and identify these modern architectures as a highly promising direction for developing efficient and reliable surrogate models in data-driven materials science.

Fluid–structure interaction (FSI) systems involve distinct physical domains, fluid and solid, governed by different partial differential equations and coupled at a dynamic interface. While learning-based solvers offer a promising alternative to costly numerical simulations, existing methods struggle to capture the heterogeneous dynamics of FSI within a unified framework. This challenge is further exacerbated by inconsistencies in response across domains due to interface coupling and by disparities in learning difficulty across fluid and solid regions, leading to instability during prediction. To address these challenges, we propose the Heterogeneous Graph Attention Solver (HGATSolver). HGATSolver encodes the system as a heterogeneous graph, embedding physical structure directly into the model via distinct node and edge types for fluid, solid, and interface regions. This enables specialized message-passing mechanisms tailored to each physical domain. To stabilize explicit time stepping, we introduce a novel physics-conditioned gating mechanism that serves as a learnable, adaptive relaxation factor. Furthermore, an Inter-domain Gradient-Balancing Loss dynamically balances the optimization objectives across domains based on predictive uncertainty. Extensive experiments on two constructed FSI benchmarks and a public dataset demonstrate that HGATSolver achieves state-of-the-art performance, establishing an effective framework for surrogate modeling of coupled multi-physics systems.

Protein subcellular localization prediction is essential for understanding protein function and cellular organization. However, existing methods exhibit two major limitations: (1) they overlook the critical role of evolutionarily conserved protein domains, which are fundamental functional and structural units that significantly influence functions and subcellular localization, and (2) they rarely learn residue order and backbone coordinates simultaneously, neglecting the complementary information inherent in multi-modal representations. In this paper, we propose a novel Domain-Aware Multi-View Contrastive Representation Learning for Protein Subcellular Localization prediction, named DMVCL. Firstly, it devises domain-sequence/structure attention modules, which identify functionally significant regions in protein structures/sequences that critically determine subcellular localization. Secondly, it introduces a multi-view contrastive learning framework that unites inter-view and intra-view objectives. Inter-view contrastive learning aligns protein sequences with their corresponding structures by maximizing mutual information, thereby capturing the consistency of protein residue order and backbone coordinates. Intra-view contrastive learning enhances the representation discriminability of each modality by explicitly separating proteins with no common location and attracting those with any shared localization. Extensive experiments demonstrate that DMVCL significantly outperforms existing baselines. Ablation studies and visualizations further highlight the contributions of domain-sequence/structure attention and multi-view contrastive learning in achieving superior predictive performance.

Social bot detection is pivotal for safeguarding the integrity of online information ecosystems. Although recent graph neural network (GNN) solutions achieve strong results, they remain hindered by two practical challenges: (i) severe class imbalance arising from the high cost of generating bots, and (ii) topological noise introduced by bots that skillfully mimic human behavior and forge deceptive links. We propose the Reinforcement-guided graph Augmentation social Bot detector (RABot), a multi-granularity graph-augmentation framework that addresses both issues in a unified manner. RABot employs a neighborhood-aware oversampling strategy that linearly interpolates minority-class embeddings within local subgraphs, thereby stabilizing the decision boundary under low-resource regimes. Concurrently, a reinforcement-learning-driven edge-filtering module combines similarity-based edge features with adaptive threshold optimization to excise spurious interactions during message passing, yielding a cleaner topology. Extensive experiments on three real-world benchmarks and four GNN backbones demonstrate that RABot consistently surpasses state-of-the-art baselines. In addition, since its augmentation and filtering modules are orthogonal to the underlying architecture, RABot can be seamlessly integrated into existing GNN pipelines to boost performance with minimal overhead.

Multimodal Large Language Models (MLLMs) have shown promise in single-agent vision tasks, yet benchmarks for evaluating multi-agent collaborative perception remain scarce. This gap is critical, as multi-drone systems provide enhanced coverage, robustness, and collaboration compared to single-sensor setups. Existing multi-image benchmarks mainly target basic perception tasks using high-quality single-agent images, thus failing to evaluate MLLMs in more complex, egocentric collaborative scenarios, especially under real-world degraded perception conditions. To address these challenges, we introduce AirCopBench, the first comprehensive benchmark designed to evaluate MLLMs in embodied aerial collaborative perception under challenging perceptual conditions. AirCopBench includes 14.6k+ questions derived from both simulator and real-world data, spanning four key task dimensions: Scene Understanding, Object Understanding, Perception Assessment, and Collaborative Decision, across 14 task types. We construct the benchmark using data from challenging degraded-perception scenarios with annotated collaborative events, generating large-scale questions through model-, rule-, and human-based methods under rigorous quality control. Evaluations on 40 MLLMs show significant performance gaps in collaborative perception tasks, with the best model trailing humans by 24.38% on average and exhibiting inconsistent results across tasks. Fine-tuning experiments further confirm the feasibility of sim-to-real transfer in aerial collaborative perception.

Generative image steganography has attracted significant attention for its exceptional resistance to steganalysis. However, current generative steganography methods still face limitations in terms of the lack of provable security guarantees under statistical analysis and vulnerability to real-world, unforeseen channel attacks. To address these issues, this paper proposes a novel generative image steganography framework that leverages the Latent Diffusion Model (LDM). Notably, we have uncover a consistent trend: regardless of whether an image has undergone attacks such as compression or noise addition, the sign pattern of values in its latent vector encoded by the LDM remains largely invariant. Capitalizing on this trend, we have devised an adaptive distribution-preserving mapping (ADPM) mechanism, capable of converting a secret message into a latent vector that follows standard normal distribution in an adjustable way. Since both the secret latent vector and the latent vector randomly generated during regular image generation follow the same distribution, satisfying the optimal input conditions for the diffusion model, the proposed method can achieve provable security. Experimental results demonstrate the outstanding performance of our approach in terms of robustness, security, and extraction accuracy.

Semi-supervised singing melody extraction (SSME) is one of the key tasks in the field of music information retrieval (MIR). Recently, several SSME methods have been proposed and achieved remarkable successes. However, existing methods are still facing two critical issues: firstly, there is a lack of an effective data augmentation method for SSME, which results in insufficient utilization of unlabeled data. Secondly, existing SSME methods discards too much unlabeled data in the stage of consistency regularization, which hinders the further improvements of SSME task. In this paper, we present \emph{ELH-SME}, a novel framework that better utilizes the unlabeled musical data for SSME task. Specifically, our proposed ELH-SME framework consists of three modules: (1) we first propose a diffusion-based multi-bands augmentation (DMA) method to increase the amounts of training data. The proposed DMA methods employs a diffusion model to generate perturbation at the specific frequency bands in an end-to-end manner, thereby avoiding sharply perturbations to the spectrogram. (2) To improve the utilization rate of unlabeled data, we suggest a global-class confidence (GCC) module. During the phase of consistency regularization, we consider both the global-wise and class-wise confidence values, improving the utilization rate of unlabeled data. (3) To further improve the utilization of unlabeled data, we also propose to enhance the representation capability of unlabeled data by extracting channel-level features from labeled data via channel cross attention (CCA). We evaluate our proposed framework on several well-known public available datasets, and the conducted experiments demonstrate the effectiveness of our method.

Log parsing converts semi-structured logs into structured templates, forming a critical foundation for downstream analysis. Traditional syntax and semantic-based parsers often struggle with semantic variations in evolving logs and data scarcity stemming from their limited domain coverage. Recent large language model (LLM)-based parsers leverage in-context learning (ICL) to extract semantics from examples, demonstrating superior accuracy. However, LLM-based parsers face two main challenges: 1) underutilization of ICL capabilities, particularly in dynamic example selection and cross-domain generalization, leading to inconsistent performance; 2) time-consuming and costly LLM querying. To address these challenges, we present MicLog, the first progressive meta in-context learning (ProgMeta-ICL) log parsing framework that combines meta-learning with ICL on small open-source LLMs (i.e., Qwen-2.5-3B). Specifically, MicLog: i) enhances LLMs' ICL capability through a zero-shot to k-shot ProgMeta-ICL paradigm, employing weighted DBSCAN candidate sampling and enhanced BM25 demonstration selection; ii) accelerates parsing via a multi-level pre-query cache that dynamically matches and refines recently parsed templates. Evaluated on Loghub-2.0, MicLog achieves 10.3% higher parsing accuracy than the state-of-the-art parser while reducing parsing time by 42.4%.

Document image tampering detection faces significant challenges due to the subtle and spatially dispersed nature of tampering traces, which are often confined to localized regions within tampered text. While existing methods leverage frequency domain information to reveal hidden artifacts, they fail to fully exploit the rich frequency spectrum and lack effective mechanisms for aggregating scattered tampering evidence across extended text regions. To overcome these limitations, we propose the Text Aggregation and multi-Frequency Enhancement Network (TAFE-Net). Specifically, to capture more subtle tampering traces, we design a Multi-Frequency Feature Extractor that comprehensively utilizes various proven effective frequency information. In addition, the Visual-Frequency Integration Module and Direction-aware Frequency Decoupling Enhancement module are introduced to aggregate text features in both horizontal and vertical directions within the frequency domain, from coarse to fine granularity, addressing the incomplete detection of tampered text caused by dispersed tampering traces. Experiments on the DocTamper and RTM datasets demonstrate that our approach establishes new state-of-the-art results and maintains superior robustness against various degradations.

We present CrystalDiT, a diffusion transformer for crystal structure generation that achieves state-of-the-art performance by challenging the trend of architectural complexity. Instead of intricate, multi-stream designs, CrystalDiT employs a unified transformer that imposes a powerful inductive bias: treating lattice and atomic properties as a single, interdependent system. Combined with a periodic table-based atomic representation and a balanced training strategy, our approach achieves 8.78% SUN (Stable, Unique, Novel) rate on MP-20, substantially outperforming recent methods including FlowMM (4.21%) and MatterGen (3.66%). Notably, CrystalDiT generates 63.28% unique and novel structures while maintaining comparable stability rates, demonstrating that architectural simplicity can be more effective than complexity for materials discovery. Our results suggest that in data-limited scientific domains, carefully designed simple architectures outperform sophisticated alternatives that are prone to overfitting.

Synthesizing realistic 12-lead electrocardiogram (ECG) data is a complex task due to the intricate spatial and temporal dynamics of cardiac electrophysiology. Traditional generative models often struggle to capture the nuanced interdependencies among ECG leads, which are essential for accurate medical analysis. In this paper, we propose Physics-Inspired Partial Differential Equation GAN for Multilead ECG Synthesis (PhysioPDE-GAN), a generative framework designed to model the spatiotemporal structure of multilead ECG signals by incorporating physiological priors and spatial constraints directly into the generative process. By embedding PDE-based representations directly into the generative process, our approach effectively captures both the temporal evolution and spatial relationships between ECG leads. We conduct extensive experiments to evaluate the performance of various base classifiers trained on the synthetic 12-lead ECG data generated by PhysioPDE-GAN. These classifiers outperform those trained on data produced by other conventional methods, achieving statistically significant improvements in detecting cardiac abnormalities. Our work highlights the potential of combining PDE-driven cardiac models with advanced generative techniques to enhance the quality and utility of synthetic biomedical datasets.

Dataset distillation (DD) condenses large datasets into smaller synthetic ones to enhance training efficiency and reducing bandwidth. DD enables models to achieve comparable performance to those trained on the raw full dataset, making it popular for data sharing. Existing work shows that injecting backdoors during the distillation process can threaten downstream models. However, these studies assume attackers can have access to the raw dataset and interfere with the entire distillation process, which is unrealistic. In contrast, this work is the first to address a more realistic and concerning threat: attackers may intercept the dataset distribution process, inject backdoors into the distilled datasets, and redistribute them to users. While distilled datasets were previously considered resistant to backdoor attacks, we demonstrate that they remain vulnerable to such attacks. Furthermore, we show that attackers do not even require access to any raw data to inject the backdoors successfully within one minute. Specifically, our approach reconstructs conceptual archetypes for each class from the model trained on the distilled dataset. Backdoors are then injected into these archetypes to update the distilled dataset. Moreover, we ensure the updated dataset not only retains the backdoor but also preserves the original optimization trajectory, thus maintaining the knowledge of the raw dataset. To achieve this, a hybrid loss is designed to integrate backdoor information along the benign optimization trajectory, ensuring that previously learned information is not forgotten. Extensive experiments demonstrate that distilled datasets are highly vulnerable to our attack, with risks pervasive across various raw datasets, distillation methods, and downstream training strategies.

Recent advances in software vulnerability detection have been driven by Language Model (LM)-based approaches. However, these models remain vulnerable to adversarial attacks that exploit lexical and syntax perturbations, allowing critical flaws to evade detection. Existing black-box attacks on LM-based vulnerability detectors primarily rely on isolated perturbation strategies, limiting their ability to efficiently explore the adversarial code space for optimal perturbations. To bridge this gap, we propose HogVul, a black-box adversarial code generation framework that integrates both lexical and syntax perturbations under a unified dual-channel optimization strategy driven by Particle Swarm Optimization (PSO). By systematically coordinating two-level perturbations, HogVul effectively expands the search space for adversarial examples, enhancing the attack efficacy. Extensive experiments on four benchmark datasets demonstrate that HogVul achieves an average attack success rate improvement of 26.05% over state-of-the-art baseline methods. These findings highlight the potential of hybrid optimization strategies in exposing model vulnerabilities.

Deep Neural Networks (DNNs), as valuable intellectual property, face unauthorized use. Existing protections, such as digital watermarking, are largely passive; they provide only post-hoc ownership verification and cannot actively prevent the illicit use of a stolen model. This work proposes a proactive protection scheme, dubbed ``Authority Backdoor," which embeds access constraints directly into the model. In particular, the scheme utilizes a backdoor learning framework to intrinsically lock a model's utility, such that it performs normally only in the presence of a specific trigger (e.g., a hardware fingerprint). But in its absence, the DNN's performance degrades to be useless. To further enhance the security of the proposed authority scheme, the certifiable robustness is integrated to prevent an adaptive attacker from removing the implanted backdoor. The resulting framework establishes a secure authority mechanism for DNNs, combining access control with certifiable robustness against adversarial attacks. Extensive experiments on diverse architectures and datasets validate the effectiveness and certifiable robustness of the proposed framework.

In modern software development workflows, the open-source software supply chain significantly contributes to efficient and convenient engineering practices. With increasing system complexity, it has become a common practice to use open-source software as third-party dependencies. However, due to the lack of maintenance for underlying dependencies and insufficient community auditing, ensuring the security of source code and the legitimacy of repository maintainers has become a challenge, particularly in the context of high-stealth backdoor attacks such as the XZ-Util incident. To address these problems, we propose a fine-grained project evaluation framework for backdoor risk assessment in open-source software. Our evaluation framework models highly stealthy backdoor attacks from the attacker’s perspective and defines targeted metrics for each attack stage. Moreover, to overcome the limitations of static analysis in assessing the reliability of repository maintenance activities, such as irregular committer privilege escalation and insufficient review participation, we employ large language models (LLMs) to perform semantic evaluation of code repositories while avoiding reliance on manually crafted patterns. The effectiveness of our framework is validated on 66 high-priority packages in the Debian ecosystem, and the experimental results reveal that the current open-source software supply chain is exposed to a series of security risks.

Advanced Persistent Threats (APTs) are difficult to detect due to their complexity and stealthiness. To mitigate such attacks, many approaches model entities and their relationship using provenance graphs to detect the stealthy and persistent characteristics of APTs. However, existing detection methods suffer from the flaws of missing indirect dependencies, noisy complex scenarios, and missing behavioral logical associations, which make it difficult to detect complex scenarios and effectively identify stealthy threats. In this paper, we propose Sentient, an APT detection method that combines pre-training and intent analysis. It employs a graph transformer to learn structural and semantic information from provenance graphs to avoid missing indirect dependencies. We mitigate scenario noise by combining global and local information. Additionally, we design an Intent Analysis Module (IAM) to associate logical relationships between behaviors. Sentient is trained solely on easily obtainable benign data to detect malicious behaviors that deviate from benign behavioral patterns. We evaluated Sentient on three widely-used datasets covering real-world attacks and simulated attacks. Notably, compared to six state-of-the-art methods, Sentient achieved an average reduction of 44% in false positive rate(FPR) for detection.

Exploring how genetic sequences shape phenotypes is a fundamental challenge in biology and a key step toward scalable, hypothesis-driven experimentation. The task is complicated by the large modality gap between sequences and phenotypes, as well as the pleiotropic nature of gene–phenotype relationships. Existing sequence-based efforts focus on the degree to which variants of specific genes alter a limited set of phenotypes, while general gene knockout-induced phenotype abnormality prediction methods heavily rely on curated genetic information as inputs, which limits scalability and generalizability. As a result, the task of broadly predicting the presence of multiple phenotype abnormalities under gene knockout directly from gene sequences remains underexplored. We introduce GenePheno, the first interpretable multi-label prediction framework that predicts knockout-induced phenotypic abnormalities from gene sequences. GenePheno employs a contrastive multi-label learning objective that captures inter-phenotype correlations, complemented by an exclusive regularization that enforces biological consistency. It further incorporates a gene function bottleneck layer, offering human-interpretable concepts that reflect functional mechanisms behind phenotype formation. To support progress in this area, we curate four datasets with canonical gene sequences as input and multi-label phenotypic abnormalities induced by gene knockouts as targets. Across these datasets, GenePheno achieves state-of-the-art gene-centric Fmax and phenotype-centric AUC, and case studies demonstrate its ability to reveal gene functional mechanisms.