Retrosynthesis prediction is a cornerstone of drug discovery, enabling the synthesis of novel therapeutic candidates. However, current deep learning models falter when navigating the unexplored chemical space essential for innovation. In these realistic scenarios, models face a challenging mixed out-of-distribution (OOD) shift: they must handle both novel molecular scaffolds (covariate shift) and unseen reaction templates (label shift), leading to severe performance degradation. To address this, we propose AgentRetro, a framework integrating spectral domain generalization with Large Language Model (LLM) agents. It features a Spectral Domain Enhancer (SDE) that partitions chemical space via spectral clustering to capture diverse domain structures, and a Multi-Knowledge Agent (MKA) that enriches data with LLM-generated OOD reactions and textual rationales. These components are unified by a dual training strategy: meta-learning for template adaptability and adversarial learning for structural invariance. Crucially, our analysis reveals that explicitly decoupling structural invariance from mechanistic adaptability is essential for overcoming the interference between conflicting distribution shifts. Experiments show AgentRetro consistently improves state-of-the-art baselines, notably boosting EditRetro’s OOD Top-10 accuracy from 41.7% to 50.1%. The source code is available at https://github.com/jiahangshen/IJCAI26-AgentRetro.
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Computation Tree Logic (CTL) is a fundamental formalism for specifying and reasoning about the behavior of non-terminating systems. Due to the lack of uniform interpolation (UI) property, CTL is usually limited in modular reasoning and system abstraction. This paper studies uniform interpolation in CTL fragments with restricted temporal operators from the point of knowledge forgetting, aiming to identify the minimal logic extensions of these fragments that preserve UI property (referred to as their uniform interpolation closure). Our results demonstrate that: (1) CTL(X), the fragment of CTL allowing only the “neXt” operator, enjoys the UI property; (2) the UI closure of the fragment CTL(F<, X) is the bisimulation-invariant fragment of quantified CTL in prenex-normal-form, where F< is the operator “next Future”; (3) CTL(F<) fails to possess Craig interpolation, and every extension of CTL(F<) that possesses the Craig interpolation property is necessarily an extension of CTL(U) which contains only the “Until” operator. These findings provide a precise characterization of the expressive power required to achieve modularity in CTL.
Gait recognition has achieved remarkable success in constrained environments, yet its performance often degrades significantly in cross-domain and cross-vertical-view scenarios. This is primarily due to the fact that domain-specific silhouette geometry causes models to overfit to extrinsic geometric characteristics rather than learning generalizable motion patterns. To address this issue, we present ViSA-Gait, which utilizes Vision Foundation Models (VFMs) as a “Semantic Compass” for stable universal human body knowledge guidance, enabling a lightweight backbone to robustly capture fine-grained gait dynamics. Specifically, we introduce a token-based distillation mechanism where a Spatial Token Learner (STL) and a Temporal Token Learner (TTL) filter dense VFM features into motion-consistent descriptors. These descriptors are then adaptively injected into a lightweight 3D-CNN backbone via a Gated Cross-Attention (GCA) mechanism, functioning as “Semantic Anchors” that regularize the feature space and guide the model to focus on intrinsic body motion. Extensive experiments demonstrate that ViSA-Gait achieves SOTA performance on cross-domain and cross-vertical-view benchmarks while remaining competitive within-domain, offering a new perspective on bridging the gap between geometry-based analysis and universal semantic understanding.
Multimodal clustering (MMC) focuses on learning consistent representations through fusing discriminative features from each modality in an unsupervised fashion. Recently, information bottleneck-based MMC methods transform the representation learning into a non-redundant multimodal feature puzzle process. However, they depend on manually setting the trade-off parameter β to compress task-irrelevant features while preserving task-relevant features, which severely impairs final clustering results. In addition, manually setting β overlooks both the information quality balance and the information quantity balance, hindering the learning of compact and meaningful representations for discovering cluster patterns. In this work, we propose a novel βqq-guided information bottleneck (βqq IB) for addressing the aforementioned problems. The core of βqq IB is a self-balance mechanism that consists of a βquality component and a βquantity component. The βquality component aims to achieve an information quality balance by modeling the relation between task characteristics and data sample scale. Meanwhile, the βquantity component intends to realize information quantity balance through modeling the dynamic changes of data scale within the deep variational architect. Experiments on six benchmark datasets demonstrate the superiority of βqq IB method. To the best of our knowledge, this is the first work to investigate self-balance learning in IB-based multimodal clustering.
Recent writing assistants are increasingly shifting from passive, prompt-driven interaction to proactive, suggestion-based completion, which integrates localized continuations into the writing flow and reduces coordination burden. However, existing evaluations simply focus on output quality, failing to capture how users accept, edit, or repair suggestions in real-time interaction, and thus obscuring the true usability of proactive co-writing systems. To address this gap, we adopt a sequential, behavior-centered view of interactive writing and formalize co-writing as a Human-in-the-Loop Markov Decision Process, modeling writing as an interaction shaped by user acceptance and editing decisions. Based on this formulation, we introduce the Co-Writing Fidelity Suite, an interaction-aware metric suite that captures both user–assistant alignment and cognitive editing effort, including Hierarchical Acceptance Rate and Knowledge-aware Editing Distance. We conduct a large-scale simulation study across 16 writing domains, using 1,688 controlled continuation queries sampled from different writing stages. Our analysis reveals systematic effects of interaction structure on acceptance behavior and editing cost. A follow-up user study with 30 participants confirms that these behavioral patterns align with real user experience. Together, our findings demonstrate that interaction-aware evaluation provides insights beyond output-only metrics and informs the design of more effective proactive writing assistants.
Knowledge Compilation transforms propositional formulas into tractable structures like decision-DNNF to support efficient reasoning. However, these representations often suffer from exponential size, and standard minimization via SAT sweeping is computationally prohibitive for large instances. In this paper, we propose a scalable minimization framework for decision-DNNF that eliminates the need for SAT solvers. We introduce a semantic hashing technique leveraging polynomial-time model counting to rapidly filter redundancies, followed by a polynomial-time verification strategy based on CNF projection. Our experimental evaluation demonstrates that this approach efficiently compresses decision-DNNF circuits while avoiding the bottleneck of NP-hard equivalence checks.
Large language models have shown promising potential in chemistry, with prior work exploring molecular recognition, classification, and property prediction. Despite the achieved progress, LLMs are still far from satisfactory when dealing with complex chemical multi-step reaction pathway inference task due to the lack of domain knowledge and limited ability to maintain consistent multi-step reasoning. To address these challenges, we propose ChemKGL, a novel multi-step reasoning framework enhanced by knowledge graph retrieval. We reformulate the task as a knowledge graph retrieval problem to better control LLM generation, and leverage graph technologies to integrate textual descriptions, reaction conditions, and materials. Based on this reformulation, we design a novel multi-retrieval strategy to improve the performance of reaction pathway inference, which includes forward retrieval, reverse retrieval, and historical retrieval. An entropy-based pruning mechanism is further introduced to alleviate cold-start issues caused by retrieval failure. In addition, we construct a comprehensive chemical knowledge graph and corresponding dataset to support model training and analysis. Finally, we employ multiple evaluation methods to assess our proposed ChemKGL, and the experimental results demonstrate its superiority. Our code and dataset can be obtained at https://github.com/Double-Sail/ChemKGL.
Capturing global context through attention is essential for reasoning over knowledge graphs, especially when relevant entities are distant or disconnected. To scale attention to large graphs, recent methods replace Softmax with kernel feature mappings, reducing computational complexity to linear in the number of nodes. While efficient, these approximations tend to produce overly smooth attention scores, which can reduce discrimination between correct triplets and hard negative samples. Moreover, they exhibit scale-dependent shifts in attention entropy, making them sensitive to changes in graph size during inductive inference. In this paper, we introduce LaGR, a novel approach for integrating global information in knowledge graph reasoning. Rather than approximating interactions among all nodes, LaGR compresses the graph into a fixed, compact set of latent summaries and applies exact self-attention within this latent space. This change yields scale-invariant attention and stable performance across diverse data settings. In addition, we propose a node-adaptive residual fusion mechanism that dynamically balances local and global information at the node level, leading to more expressive representations. Extensive experiments on both transductive and inductive benchmarks show that LaGR substantially outperforms state-of-the-art baselines, demonstrating that exact attention over latent summaries is an efficient and effective way to capture global context in knowledge graph reasoning. Our implementation is available at https://github.com/XMU-KG/LaGR.
Human experts often struggle to select the best option from a large set of items with multiple competing objectives, a process bottlenecked by the difficulty of formalizing complex, implicit preferences. To address this, we introduce LISTEN (LLM-based Iterative Selection with Trade-off Evaluation from Natural-language), an agentic LLM-based framework that treats the LLM as a decision-making agent capable of iteratively refining its internal preference model and taking actions (e.g., proposing utilities or selecting candidates) to maximize alignment with a user's implicit goals. To operate within LLM constraints like context windows and inference costs, we propose two iterative algorithms: LISTEN-U, which uses the LLM to refine a parametric utility function, and LISTEN-T, a non-parametric method that performs tournament-style selections over small batches of solutions. Evaluated on diverse tasks including flight booking, shopping, and exam scheduling, our results show LISTEN-U excels when preferences are parametrically aligned (a property we measure with a novel concordance metric), while LISTEN-T offers more robust performance overall. This work explores a promising direction for steering complex multi-objective decisions directly with natural language, reducing the cognitive burden of traditional preference elicitation. Code is available at https://github.com/AdamJovine/LISTEN.
Driver gaze estimation serves as a fundamental metric for evaluating driver attentiveness in modern monitoring systems. Beyond being vulnerable to sudden lighting changes and sensor noise, spatial-domain models struggle to disentangle authentic gaze cues from irrelevant visual attributes. In this paper, we propose LISA, a Language-guided Interference-aware Spatial-Frequency Attention framework that combines frequency-domain priors with vision-language knowledge. Observing that the amplitude spectrum remains relatively stable even under spatial perturbations, we design a dual-domain fusion mechanism. It integrates stable low-frequency semantics into high-frequency details, employing spatial attention to precisely target ocular regions. To reduce semantic ambiguity, we also introduce a training-time disentanglement strategy. Using a frozen CLIP encoder and orthogonal regularization, we explicitly separate gaze features from appearance interference. Experiments on two benchmarks show that LISA achieves state-of-the-art performance, with significantly improved robustness against occlusions and lighting variations. The code repository is available at https://github.com/Mason-bupt/LISA.
Model editing updates a pre-trained LLM with new facts or rules without retraining while preserving unrelated behavior. In real deployment, edits arrive as long streams, creating a plasticity–stability dilemma: repeated locate-then-edit “hard writes” can accumulate interference over time, while rigid preservation constraints may protect only explicitly constrained directions, allowing past edits or unconstrained behaviors to deviate. We propose RLSEdit, a recursive least-squares editor for long sequential editing. RLSEdit formulates editing as an online quadratic optimization with soft constraints, minimizing a cumulative key-value fitting objective together with two regularizers that control deviation from the pre-trained weights and from a designated anchor mapping. This objective admits an efficient Woodbury-based online recursion, with per-edit cost independent of history length and scaling only with the current edit size. We further provide deviation bounds and an asymptotic characterization of the adherence–preservation trade-off in the many-edits regime. Experiments on CounterFact and ZsRE across multiple model families show stable scaling to 10K edits, outperforming strong baselines in both edit success and holistic stability, while retaining early edits and preserving general capabilities on GLUE and held-out reasoning/code benchmarks. Code will be at here.
Generating high-quality adversarial texts with low query budgets remains a challenging problem in the hard-label scenario. Most existing approaches rely on greedy algorithms, where one position in the text is selected for substitution, followed by the substitutions of other positions. This local search approach may fail to discover high-quality adversarial examples and often leads to excessive query costs. Ideally, an optimal adversarial sample would consider all possible position combinations in the text, but exhaustive search is computationally impractical. To address this challenge, we propose a sampling-based method called LBA, which constructs an approximate distribution of high-quality adversarial examples by integrating both prior and posterior knowledge, and utilizes this distribution for sampling. As sampling progresses, posterior knowledge updates the approximate distribution, which in turn guides more effective sampling. Extensive experiments on six language models, ranging from small-scale to large-scale architectures across four datasets, demonstrate that LBA significantly outperforms state-of-the-art baselines on all evaluation metrics. Additionally, LLM-based assessment indicates that LBA generates more semantically preserved and comprehensible adversarial texts.
Backdoor attacks pose a serious threat to deep reinforcement learning (DRL). Current defenses typically rely on reward anomalies to reverse-engineer triggers and model finetuning to remove backdoors. However, complex trigger patterns undermine their robustness, and fine-tuning entails high costs, limiting practical utility. To this end, we shift defense concerns to trigger-agnostic backdoor output behaviors and propose BehaviorGuard, an online behavior-based backdoor detection and mitigation framework for DRL. Specifically, we find that regardless of attacks, backdoored policies induce consistent shifts in action distributions to ensure reliable activation, leaving detectable traces in high-quantile regions and distribution tails, even in the absence of triggers. Based on this, we design a novel metric that captures behavioral drift in action distributions to identify and suppress backdoor actions at runtime. To our knowledge, this is the first online backdoor defense that counters attacks both in single- and multi-agent DRL. Evaluated across diverse benchmarks with different backdoor attacks, BehaviorGuard consistently surpasses prior methods in both efficacy and efficiency.
Traffic forecasting is fundamentally challenging due to the complex and dynamic spatiotemporal dependencies inherent in road networks. Although existing prediction models are able to achieve certain results on this task, existing Transformer-based models usually rely on simple embedding strategies and do not fully utilize the prior knowledge embedded in traffic patterns and network topology. To address these limitations, we propose ASTPKEformer, a prior knowledge-guided Transformer framework for traffic prediction. Based on the pure Transformer spatiotemporal self-attention mechanism, this model first uses a multi-scale temporal channel alignment module to generate discriminative feature embeddings. Then, it incorporates temporal prior embeddings and spatial graph structure prior embeddings to provide learning guidance for the model in both temporal and spatial dimensions. To further enhance the representation capability, an embedding cross-fusion mechanism is introduced to strengthen the interaction between the previous embeddings and the adaptive spatiotemporal embedding. Extensive experiments on six real-world traffic datasets demonstrate that ASTPKEformer consistently outperforms state-of-the-art (SOTA) baselines, validating its effectiveness and strong generalization ability.
Domain Generalization (DG) for medical image segmentation is both highly challenging and critically important. However, existing medical DG methods largely overlook the issue of Catastrophic Forgetting (CF): Models often sacrifice their ability to retain source-domain knowledge while pursuing cross-domain robustness. This can directly threaten diagnostic safety in already-deployed clinical scenarios. To address this, we investigate data augmentation strategies and catastrophic forgetting for medical image DG segmentation. First, we propose a structure-guided style diffusion augmentation method. Constrained by anatomical structure consistency in the frequency domain, this method performs cross-domain diffusion on the amplitude spectrum, generating samples with more diverse and broader style coverage to better support domain generalization. Then, we design a collaborative learning network with a dual-branch interactive architecture (CoDG-Net), together with a novel learning bias-guided strategy that adaptively regulates knowledge transfer at both the layer level and the task level, thereby effectively mitigating catastrophic forgetting on the source domain. Experiments and ablation studies on single-source and multi-source medical DG benchmark datasets demonstrate that CoDG-Net not only outperforms existing state-of-the-art methods in target-domain segmentation performance, but also achieves a lower forgetting rate on the source-domain data. The code is available at: https://github.com/wangprocess/CoDG-Net.
Image clustering aims to partition unlabeled image datasets into distinct groups. A core aspect of this task is constructing and leveraging prior knowledge to guide the clustering process. Recent approaches introduce semantic descriptions as prior information, most of which typically relying on matching-based techniques with predefined vocabularies. However, the limited matching space restricts their adaptability to downstream clustering tasks. Moreover, these methods primarily focus on reducing bias to improve performance, frequently overlooking the importance of variance reduction. To address these limitations, we propose GSEC (Image Clustering based on Generative Semantic Guidance and Bi-Layer Ensemble), a framework designed to reduce bias through generative semantic guidance and mitigate variance via ensemble learning. Our method employs Multimodal Large Language Models to generate semantic descriptions and derive image embeddings via weighted averaging. Additionally, a bi-layer ensemble strategy integrates cross-modal information through BatchEnsemble in the inner layer and aligns outputs via an alignment mechanism in the outer layer. Comparative experiments demonstrate that GSEC outperforms 20 state-of-the-art methods across six benchmark datasets, while further analysis confirms its effectiveness in simultaneously reducing both bias and variance.
Trajectory generation is a pivotal technique for mitigating data sparsity, but existing methods struggle to simultaneously achieve strict road network alignment and capture realistic movement characteristics. To bridge this gap, we propose RNTrajGen, a two-stage fine-grained trajectory generation framework constrained by road networks. Specifically, we first develop a Road Network Knowledge-Enhanced Encoder (RNKEE) to provide semantically rich representations for trajectory generation. By leveraging graph attention networks, RNKEE encodes static prior knowledge of the road network while integrating self-supervised learning to extract latent movement patterns from real-world trajectories. Subsequently, RNTrajGen follows a two-stage generation strategy: it first generates a sequence of road segments to ensure strict topological alignment, and then infers the moving ratios of trajectory points along road segments to capture fine-grained movement characteristics. Extensive experiments on two real-world datasets demonstrate that RNTrajGen significantly outperforms state-of-the-art baselines, and the generated trajectories exhibit high utility in downstream prediction tasks. Our code is available at https://github.com/jkzh986/RNTrajGen.
Federated unlearning (FU) is critical for complying with legal mandates like the right to be forgotten in decentralized systems, yet current methods face a persistent dilemma between non-target knowledge loss and high request latency. To resolve these issues, we propose FedUP, a one-shot federated unlearning framework utilizing lightweight pluggable filters that act as a "knowledge funnel" to screen out target data while preserving original model performance. By freezing original model parameters and training filters at the server side using differentially private (DP)-protected class centroid samples, FedUP bypasses the need for multi-round client-server communication and complex retraining, reducing unlearning latency from minutes to mere seconds. Additionally, the framework's pluggable architecture ensures inherent reversibility, enabling the seamless restoration of forgotten knowledge by simply removing the filters. Extensive experiments on diverse image and text tasks demonstrate that FedUP effectively reduces non-target knowledge loss and achieves superior unlearning precision and efficiency across various scenarios. Code is available at: https://github.com/suows/FedUP-code.
We propose a modular logical framework for both reasoning with and measuring inconsistency in propositional knowledge bases. The framework extends propositional logic with markers attached to occurrences of atoms and interpreted as pointers to worlds. This allows different occurrences of the same atom to be evaluated in different contexts unless they share a marker. We define paraconsistent entailment relations via abnormality functions that associate each model with a set of deviations from a preferred behavior. Each entailment relation is then defined with respect to models that are minimal under set inclusion. We show that suitable markings and abnormality functions capture several existing forms of inconsistency-tolerant reasoning, including entailment based on maximal satisfiable subsets and the minimally inconsistent Logic of Paradox. We also show how a range of inconsistency measures can be expressed in the same setting. Thus our framework provides a uniform basis for diverse approaches to inconsistency handling and measurement.
Bounded fitting is an attractive paradigm for learning logical formulas from labeled data examples that offers PAC-style generalization guarantees and can often be implemented leveraging SAT solvers. It has been successfully applied to learning concepts of the description logic ALC. We study bounded fitting for learning concepts in expressive description logics that extend ALC with inverse roles, qualified number restrictions, and feature comparisons. We investigate under which conditions bounded fitting keeps its favorable theoretical properties in this setting, and implement is using a SAT solver. We compare our implementation against state-of-the-art concept learners with encouraging results, demonstrating that it is a practical approach to expressive concept learning.