AAAI 2026 论文列表

Computational fluid dynamics (CFD) simulations traditionally require extensive computational resources, limiting their utility in many scientific and engineering applications at scale. We introduce Physically-Informed Flow Matching Graph Networks (PIFM-GN), a novel generative framework that directly samples fluid states under specified physical conditions without requiring expensive time-stepping simulations. The key innovation of our approach is the incorporation of incompressibility constraints directly into the flow matching transport process by parameterizing velocity fields through vector potentials, with graph-based curl operators ensuring divergence-free predictions without requiring global pressure-Poisson solves. Experiments on diverse fluid dynamics problems -- ranging from two-dimensional surface pressure distributions and complete flow fields, to complex three-dimensional airflow fields -- demonstrate that PIFM-GN generates high-fidelity samples with significantly fewer sampling steps than diffusion-based alternatives. Most notably, our model maintains competitive performance even with a single sampling step, a regime where diffusion models completely fail. Our generated samples accurately reproduce the statistical characteristics of target flows, successfully capturing multi-modal pressure distributions across various flow conditions, while achieving significant computational speedups compared to diffusion-based methods. PIFM-GN thus enables efficient generation of fluid states for downstream analysis and design tasks in scientific and engineering applications.

With the rapid advancement of generative models, high-fidelity AI-generated images have become increasingly indistinguishable from real images, posing significant challenges to traditional detection methods that rely on explicit artifacts or uniform feature learning. We hypothesize that detection ambiguity originates from pattern coexistence: synthetic images simultaneously embed (a) authentic patterns inherited from real-image distributions and (b) synthetic patterns induced by generative architectures, whereas real images maintain consistent patterns. We validate this hypothesis through SHAP-based quantitative analysis, demonstrating that synthetic images inherently exhibit a dual distribution—simultaneously containing authentic patterns and synthetic traces—while real images show a unimodal distribution. Building on this insight, this paper proposes a Dual-Branch Asymmetric Discrepancy Learning (DADL) framework. The DADL leverages multi-scale feature extraction and Asymmetric Feature Discrepancy Loss to capture and amplify such pattern differences across multiple scales. Extensive experiments on three benchmarks (AIGCDetectBenchmark, GenImage, and Chameleon) show that DADL achieves state-of-the-art performance, with particular strengths in detecting high-fidelity synthetic images from diffusion models (e.g., Midjourney, SDv1.4, SDv1.5) and enhancing generalization across diverse generative paradigms. This study not only offers an effective approach for AIGI detection but also sheds light on the intrinsic properties of synthetic images, providing a new perspective for advancing AIGI forensics.

RNA inverse folding, designing sequences to form specific 3D structures, is critical for therapeutics, gene regulation, and synthetic biology. Current methods, focused on sequence recovery, struggle to address structural objectives like secondary structure consistency (SS), minimum free energy (MFE), and local distance difference test (LDDT), leading to suboptimal structural accuracy. To tackle this, we propose a reinforcement learning (RL) framework integrated with a latent diffusion model (LDM). Drawing inspiration from the success of diffusion models in RNA inverse folding, which adeptly model complex sequence-structure interactions, we develop an LDM incorporating pre-trained RNA-FM embeddings from a large-scale RNA model. These embeddings capture co-evolutionary patterns, markedly improving sequence recovery accuracy. However, existing approaches, including diffusion-based methods, cannot effectively handle non-differentiable structural objectives. By contrast, RL excels in this task by using policy-driven reward optimization to navigate complex, non-gradient-based objectives, offering a significant advantage over traditional methods. In summary, we propose the Step-wise Optimization of Latent Diffusion Model (SOLD), a novel RL framework that optimizes single-step noise without sampling the full diffusion trajectory, achieving efficient refinement of multiple structural objectives. Experimental results demonstrate SOLD surpasses its LDM baseline and state-of-the-art methods across all metrics, establishing a robust framework for RNA inverse folding with profound implications for biotechnological and therapeutic applications.

Alpha factor mining is pivotal in quantitative investment for identifying predictive signals from complex financial data. While traditional formulaic alpha mining relies on human expertise, contemporary automated methods, such as those based on genetic programming or reinforcement learning, often struggle with search inefficiency or yield alpha factors that are difficult to interpret. This paper introduces a novel framework that integrates Large Language Models (LLMs) with Monte Carlo Tree Search (MCTS) to overcome these limitations. Our framework leverages the LLM's instruction-following and reasoning capability to iteratively generate and refine symbolic alpha formulas within an MCTS-driven exploration. A key innovation is the guidance of MCTS exploration by rich, quantitative feedback from financial backtesting of each candidate factor, enabling efficient navigation of the vast search space. Furthermore, a frequent subtree avoidance mechanism is introduced to enhance search diversity and prevent formulaic homogenization, further improving performance. Experimental results on real-world stock market data demonstrate that our LLM-based framework outperforms existing methods by mining alphas with superior predictive accuracy and trading performance. The resulting formulas are also more amenable to human interpretation, establishing a more effective and efficient paradigm for formulaic alpha mining.

Image forgery localization aims to precisely identify tampered regions within images, but it commonly depends on costly pixel-level annotations. To alleviate this annotation burden, weakly supervised image forgery localization (WSIFL) has emerged, yet existing methods still achieve limited localization performance as they mainly exploit intra-image consistency clues and lack external semantic guidance to compensate for insufficient supervision information. In this paper, we propose ViLaCo, a vision-language collaborative reasoning framework that introduces auxiliary semantic supervision derived from pre-trained vision-language models (VLMs), enabling accurate pixel-level localization using only image-level labels. Specifically, we first employ a vision-language feature modeling network to jointly extract textual semantics and visual features by leveraging pre-trained VLMs. Next, an adaptive vision-language reasoning network aligns these features through mutual interactions, producing semantically aligned representations. Subsequently, these representations are passed into dual prediction heads, where the coarse head performs image-level classification and the fine head generates pixel-level localization masks, allowing the coarse-grained task to provide guidance for the fine-grained localization. Moreover, a contrastive patch consistency module is introduced to cluster tampered features while separating authentic ones, facilitating more reliable forgery discrimination. Extensive experiments on multiple public datasets demonstrate that ViLaCo substantially outperforms existing WSIFL methods, achieving state-of-the-art performance in both detection and localization accuracy.

Molecular representation learning, a cornerstone for downstream tasks like molecular captioning and molecular property prediction, heavily relies on Graph Neural Networks (GNN). However, GNN suffers from the over-smoothing problem, where node-level features collapse in deep GNN layers. While existing feature projection methods with cross-attention have been introduced to mitigate this issue, they still perform poorly in deep features. This motivated our exploration of using Mamba as an alternative projector for its ability to handle complex sequences. However, we observe that while Mamba excels at preserving global topological information from deep layers, it neglects fine-grained details in shallow layers. The capabilities of Mamba and cross-attention exhibit a global-local trade-off. To resolve this critical global-local trade-off, we propose Hierarchical and Structure-Aware Network (HSA-Net), a novel framework with two modules that enables a hierarchical feature projection and fusion. Firstly, a Hierarchical Adaptive Projector (HAP) module is introduced to process features from different graph layers. It learns to dynamically switch between a cross-attention projector for shallow layers and a structure-aware Graph-Mamba projector for deep layers, producing high-quality, multi-level features. Secondly, to adaptively merge these multi-level features, we design a Source-Aware Fusion (SAF) module, which flexibly selects fusion experts based on the characteristics of the aggregation features, ensuring a precise and effective final representation fusion. Extensive experiments demonstrate that our HSA-Net framework quantitatively and qualitatively outperforms current state-of-the-art (SOTA) methods.

Monte Carlo random walk methods are widely used in capacitance extraction for their mesh-free formulation and inherent parallelism. However, modern semiconductor technologies with densely packed structures present significant challenges in unbiasedly sampling transition domains in walk steps with multiple high-contrast dielectric materials. We present DeepRWCap, a machine learning-guided random walk solver that predicts the transition quantities required to guide each step of the walk. These include Poisson kernels, gradient kernels, signs and magnitudes of weight. DeepRWCap employs a two-stage neural architecture that decomposes structured outputs into face-wise distributions and spatial kernels on cube faces. It uses 3D convolutional networks to capture volumetric dielectric interactions and 2D depthwise separable convolutions to model localized kernel behavior. The design incorporates grid-based positional encodings and structural design choices informed by cube symmetries to reduce learning redundancy and improve generalization. Trained on 100,000 procedurally generated dielectric configurations, DeepRWCap achieves a mean relative error of 1.24±0.53% when benchmarked against the commercial Raphael solver on the self-capacitance estimation of 10 industrial designs spanning 12 to 55 nm nodes. Compared to the state-of-the-art stochastic difference method Microwalk, DeepRWCap achieves an average 23% speedup. On complex designs with runtimes over 10s, it reaches an average 49% acceleration.

Long-tail motion forecasting is a core challenge for autonomous driving, where rare yet safety-critical events-such as abrupt maneuvers and dense multi-agent interactions-dominate real-world risk. Existing approaches struggle in these scenarios because they rely on either non-interpretable clustering or model-dependent error heuristics, providing neither a differentiable notion of “tailness” nor a mechanism for rapid adaptation. We propose SAML, a Semantic-Aware Meta-Learning framework that introduces the first differentiable definition of tailness for motion forecasting. SAML quantifies motion rarity via semantically meaningful intrinsic (kinematic, geometric, temporal) and interactive (local and global risk) properties, which are fused by a Bayesian Tail Perceiver into a continuous, uncertainty-aware Tail Index. This Tail Index drives a meta-memory adaptation module that couples a dynamic prototype memory with an MAML-based cognitive set mechanism, enabling fast adaptation to rare or evolving patterns. Experiments on nuScenes, NGSIM, and HighD show that SAML achieves state-of-the-art overall accuracy and substantial gains on top 1-5% worst-case events, while maintaining high efficiency. Our findings highlight semantic meta-learning as a pathway toward robust and safety-critical motion forecasting.

Tandem mass spectrometry (MS/MS) is a critical tool for identifying molecular structures. By efficiently separating molecular fragments based on their mass-to-charge (m/z) ratios, it facilitates molecular generation and subsequent scientific discoveries. However, de novo molecular generation from MS/MS spectra remains fundamentally constrained by two paramount challenges: the vast chemical space requires effective structural constraints, and the absence of fine-grained substructural generation weakens the correspondences between spectral features and molecular structures. In this work, we propose MSAnchor, a novel two-stage framework for MS/MS-based molecular structure generation. We mitigate the search space challenge through the introduction of Anchor-Extended Molecular Scaffold (AEMS) representation that explicitly encodes side-chain anchoring points, thereby dramatically reducing combinatorial complexity. Leveraging the explicit attachment sites provided by AEMS, we develop anchor-specific priors that establish effective alignments between spectral features and molecular substructures. This fine-grained substructural correspondence is further enhanced by a modified Conditional Information Bottleneck (CIB) module that extracts the most informative spectral components in a structure-aware manner. These innovations enable MSAnchor to generate molecular structures that closely reflect spectral characteristics while constraining combinatorial complexity. Extensive experiments on the CANOPUS and MassSpecGym datasets demonstrate that MSAnchor achieves state-of-the-art performance in molecular structure prediction from MS/MS spectra, with performance improvements that are particularly more pronounced for molecules with higher complexity.

Social media has fundamentally transformed how people access information and form social connections, with content expression playing a critical role in driving information diffusion. While prior research has focused largely on network structures and tipping point identification, it provides limited tools for automatically generating content tailored for virality within a specific audience. To fill this gap, we propose the novel task of Diffusion-Oriented Content Generation (DOCG) and introduce an information enhancement algorithm for generating content optimized for diffusion. Our method includes an influence indicator that enables content-level diffusion assessment without requiring access to network topology, and an information editor that employs reinforcement learning to explore interpretable editing strategies. The editor leverages generative models to produce semantically faithful, audience-aware textual or visual content. Experiments on real-world social media datasets and user study demonstrate that our approach significantly improves diffusion effectiveness while preserving the core semantics of the original content.

Classes, as fundamental elements of Computer Vision, have been extensively studied within incremental learning frameworks. In contrast, tokens, which play essential roles in many research fields, exhibit similar characteristics of growth, yet investigations into their incremental learning remain significantly scarce. This research gap primarily stems from the holistic nature of tokens in language, which imposes significant challenges on the design of incremental learning frameworks for them. To overcome this obstacle, in this work, we turn to a type of token, gene, for a large-scale biological dataset—single-cell transcriptomics—to formulate a pipeline for gene incremental learning and establish corresponding evaluations. We found that the forgetting problem also exists in gene incremental learning, thus we adapted existing class incremental learning methods to mitigate the forgetting of genes. Through extensive experiments, we demonstrated the soundness of our framework design and evaluations, as well as the effectiveness of the method adaptations. Finally, we provide a complete benchmark for gene incremental learning in single-cell transcriptomics.

As embodied intelligence emerges as a core frontier in artificial intelligence research, simulation platforms must evolve beyond low-level physical interactions to capture complex, human-centered social behaviors. We introduce FreeAskWorld, an interactive simulation framework that integrates large language models (LLMs) for high-level behavior planning and semantically grounded interaction, informed by theories of intention and social cognition. Our framework supports scalable, realistic human-agent simulations and includes a modular data generation pipeline tailored for diverse embodied tasks.To validate the framework, we extend the classic Vision-and-Language Navigation (VLN) task into a semantically enriched Direction Inquiry setting, wherein agents can actively seek and interpret navigational guidance. We present and publicly release FreeAskWorld, a large-scale benchmark dataset comprising reconstructed environments, six diverse task types, 16 core object categories, 63,429 annotated sample frames, and more than 17 hours of interaction data to support training and evaluation of embodied AI systems. We benchmark VLN models, and human participants under both open-loop and closed-loop settings. Experimental results demonstrate that models fine-tuned on FreeAskWorld outperform their original counterparts, achieving enhanced semantic understanding and interaction competency. These findings underscore the efficacy of socially grounded simulation frameworks in advancing embodied AI systems toward sophisticated high-level planning and more naturalistic human-agent interaction.

To address partial node failures in unmanned aerial vehicle swarms, self-healing communication techniques are commonly employed to restore backbone connectivity while preserving area coverage. However, existing heuristic methods struggle to scale under large-scale failures and dynamic conditions, while learning-based approaches often suffer from spatial collapse, resulting in significant coverage loss. To overcome these limitations, we propose a resilient self-healing framework that enables rapid connectivity recovery and wide-area coverage through a divide-and-conquer strategy. First, we introduce a buffered dynamic virtual force expansion mechanism that categorizes pairwise distances into repulsive, neutral, and attractive zones, allowing nodes to disperse appropriately while preserving communication links and maintaining safety buffers. Subsequently, we design a multipartite graph convolution module to reason over subnetwork-level interactions and facilitate cross-subnetwork reconnection with global structural awareness. Finally, we develop an adaptive fusion strategy that combines both outputs with time-aware weighting to generate the final motion decisions. Experimental results in both random and uniform deployment scenarios demonstrate that our approach outperforms many state-of-the-art methods in terms of connectivity restoration speed and communication coverage.

Unsupervised cell type identification is crucial for uncovering and characterizing heterogeneous populations in single cell omics studies. Although a range of clustering methods have been developed, most focus exclusively on intrinsic cellular structure and ignore the pivotal role of cell-gene associations, which limits their ability to distinguish closely related cell types. To this end, we propose a Refinement Contrastive Learning framework (scRCL) that explicitly incorporates cell-gene interactions to derive more informative representations. Specifically, we introduce two contrastive distribution alignment components that reveal reliable intrinsic cellular structures by effectively exploiting cell-cell structural relationships. Additionally, we develop a refinement module that integrates gene-correlation structure learning to enhance cell embeddings by capturing underlying cell-gene associations. This module strengthens connections between cells and their associated genes, refining the representation learning to exploiting biologically meaningful relationships. Extensive experiments on several single-cell RNA-seq and spatial transcriptomics benchmark datasets demonstrate that our method consistently outperforms state-of-the-art baselines in cell-type identification accuracy. Moreover, downstream biological analyses confirm that the recovered cell populations exhibit coherent gene-expression signatures, further validating the biological relevance of our approach.

Large language models (LLMs) have demonstrated their instruction-following capabilities and achieved powerful performance on various tasks. Inspired by their success, recent works in the molecular domain have led to the development of large molecular language models (LMLMs) that integrate 1D molecular strings or 2D molecular graphs into the language models. However, existing LMLMs often suffer from hallucination and limited robustness, largely due to inadequate integration of diverse molecular modalities such as 1D sequences, 2D molecular graphs, and 3D conformations. To address these limitations, we propose CoLLaMo, a large language model-based molecular assistant equipped with a multi-level molecular modality-collaborative projector. The relation-aware modality-collaborative attention mechanism in the projector facilitates fine-grained and relation-guided information exchange between atoms by incorporating 2D structural and 3D spatial relations. Furthermore, we present a molecule-centric new automatic measurement, including a hallucination assessment metric and GPT-based caption quality evaluation to address the limitations of token-based generic evaluation metrics (i.e., BLEU) widely used in assessing molecular comprehension of LMLMs. Our extensive experiments demonstrate that our CoLLaMo enhances the molecular modality generalization capabilities of LMLMs, achieving the best performance on multiple tasks, including molecule captioning, computed property QA, descriptive property QA, motif counting, and IUPAC name prediction.

The multi-lead electrocardiogram (ECG) stands as a cornerstone of cardiac diagnosis. Recent strides in electrocardiogram self-supervised learning (eSSL) have brightened prospects for enhancing representation learning without relying on high-quality annotations. Yet earlier eSSL methods suffer a key limitation: they focus on consistent patterns across leads and beats, overlooking the inherent differences in heartbeats rooted in cardiac conduction processes, while subtle but significant variations carry unique physiological signatures. Moreover, representation learning for ECG analysis should align with ECG diagnostic guidelines, which progress from individual heartbeats to single leads and ultimately to lead combinations. This sequential logic, however, is often neglected when applying pre-trained models to downstream tasks. To address these gaps, we propose CLEAR-HUG, a two-stage framework designed to capture subtle variations in cardiac conduction across leads while adhering to ECG diagnostic guidelines. In the first stage, we introduce an eSSL model termed Conduction-LEAd Reconstructor (CLEAR), which captures both specific variations and general commonalities across heartbeats. Treating each heartbeat as a distinct entity, CLEAR employs a simple yet effective sparse attention mechanism to reconstruct signals without interference from other heartbeats. In the second stage, we implement a Hierarchical lead-Unified Group head (HUG) for disease diagnosis, mirroring clinical workflow. Experimental results across six tasks show a 6.84% improvement, validating the effectiveness of CLEAR-HUG. This highlights its ability to enhance representations of cardiac conduction and align patterns with expert diagnostic guidelines.

To identify the root causes of attacks, behavior abstraction (BA) converts audit logs into multiple behavior graphs and finds similar ones, which has proven effective in bridging the semantic gap and reducing manual workload. Existing works fail to achieve both interpretability and generalization, while also exhibiting limited robustness when facing adversarial attacks. In this paper, we give the first attempt at interpretable and robust behavior abstraction and propose a novel method called Environment-Disentangled Heterogeneous Graph Neural Network (EDHGNN). Motivated by Information Bottleneck (IB) principle, we propose a Heterogeneous Subgraph Disentanglement (HSD) module to disentangle label-relevant and environmental subgraphs through single optimization. We also introduce an Adapted Graph-Level Attention (AGLA) module to extract minimal sufficient representations from label-relevant subgraphs, a Label-Guided Graph Reconstructor (LGGR) to maximize environmental information coverage via reconstruction, and a Relevance Discriminator (RD) to enhance disentanglement quality. Additionally, we construct a new dataset contains ground-truth explanations and 4,160 behavior graphs. Extensive experiments demonstrate that EDHGNN outperforms the state-of-the-art methods in terms of interpretability and robustness against adversarial attacks.

Cellular reprogramming, the artificial transformation of one cell type into another, has been attracting increasing research attention due to its therapeutic potential for complex diseases. However, identifying effective reprogramming strategies through classical wet-lab experiments is hindered by long time commitments and high costs. Although computational methods have been proposed to address this challenge, exact state-of-the-art techniques suffer from limited scalability owing to the notorious state space explosion problem. To overcome this limitation, we explore deep reinforcement learning (DRL) for controlling holistic Boolean network models of complex biological systems, such as gene regulatory and signalling pathway networks. We formulate a novel control problem for Boolean network models operating under the asynchronous update mode, specifically tailored to the context of cellular reprogramming. To solve it, we devise GATTACA - a DRL-based computational framework explicitly designed for scalability, capable of handling large and complex network models where exact methods fail. To facilitate scalability of our framework, we consider our previously introduced concept of a pseudo-attractor and improve the procedure for effective identification of pseudo-attractor states. We incorporate graph neural networks with graph convolution operations into the artificial neural network approximator of the DRL agent's action-value function. The new architecture allows us to leverage the available knowledge on the structure of a biological system and to indirectly, yet effectively, encode the system's dynamics into a latent representation. Experiments on several large-scale, real-world biological networks from the literature demonstrate the scalability and effectiveness of our approach.

Binary Decision Diagrams (BDDs) are instrumental in many electronic design automation (EDA) tasks thanks to their compact representation of Boolean functions. In BDD‑based reversible‑circuit synthesis, which is critical for quantum computing, the chosen variable ordering governs the number of BDD nodes and thus the key metrics of resource consumption, such as Quantum Cost. Because finding an optimal variable ordering for BDDs is an NP‑complete problem, existing heuristics often degrade as circuit complexity grows. We introduce BDD2Seq, a graph‑to‑sequence framework that couples a Graph Neural Network encoder with a Pointer‑Network decoder and Diverse Beam Search to predict high‑quality orderings. By treating the circuit netlist as a graph, BDD2Seq learns structural dependencies that conventional heuristics overlooked, yielding smaller BDDs and faster synthesis. Extensive experiments on three public benchmarks show that BDD2Seq achieves around 1.4 times lower Quantum Cost and 3.7 times faster synthesis than modern heuristic algorithms. To the best of our knowledge, this is the first work to tackle the variable‑ordering problem in BDD‑based reversible‑circuit synthesis with a graph‑based generative model and diversity‑promoting decoding.