Molecular docking is a fundamental technique in structure-based drug discovery, playing a critical role in predicting the binding poses of protein-ligand complexes. While traditional docking methods are generally reliable, they are often computationally expensive. Recent deep learning (DL) approaches have substantially accelerated docking and improved prediction accuracy; however, they frequently generate conformations that lack physical plausibility due to insufficient integration of physical priors. To deal with these challenges, we propose ForceFM, a novel force-guided model that integrates a force-guided network into the generation process, steering ligand poses toward low-energy, physically realistic conformations. Force guidance also halves inference cost compared with the unguided approaches. Importantly, replacing the guiding potential with diverse energy functions-including Vina, Glide, Gnina, and Confscore-preserves or improves performance, underscoring the method's generality and robustness. These results highlight ForceFM's ability to set new standards in docking accuracy and physical consistency, surpassing the limitations of previous methods.

Online Continual Learning (OCL) requires models to learn sequentially from data streams with limited memory. Rehearsal-based methods, particularly Experience Replay (ER), are commonly used in OCL scenarios. This paper revisits ER through the lens of ϵ-constraint optimization, revealing that ER implicitly employs a soft constraint on past task performance, with its weighting parameter post-hoc defining a slack variable. While effective, ER's implicit and fixed slack strategy has limitations: it can inadvertently lead to updates that negatively impact generalization, and its fixed trade-off between plasticity and stability may not optimally balance current streaming with memory retention, potentially overfitting to the memory buffer. To address these shortcomings, we propose the Gradient-Guided Epsilon Constraint (GEC) method for online continual learning. GEC explicitly formulates the OCL update as an ϵ-constraint optimization problem, which minimize the loss on the current task data and transform the stability objective as constraints and propose a gradient-guided method to dynamically adjusts the update direction based on whether the performance on memory samples violates a predefined slack tolerance ε: if forgetting exceeds this tolerance, GEC prioritizes constraint satisfaction; otherwise, it focuses on the current task while controlling the rate of increase in memory loss. Empirical evaluations on standard OCL benchmarks demonstrate GEC's ability to achieve a superior trade-off, leading to improved overall performance.

Recent research has increasingly focused on reconciling the reasoning capabilities of System 2 with the efficiency of System 1. While existing training-based and prompt-based approaches face significant challenges in terms of efficiency and stability, model merging emerges as a promising strategy to integrate the diverse capabilities of different Large Language Models (LLMs) into a unified model. However, conventional model merging methods often assume uniform importance across layers, overlooking the functional heterogeneity inherent in neural components. To address this limitation, we propose Activation-Guided Consensus Merging (ACM), a plug-and-play merging framework that determines layer-specific merging coefficients based on mutual information between activations of pre-trained and fine-tuned models. ACM effectively preserves task-specific capabilities without requiring gradient computations or additional training. Extensive experiments on Long-to-Short (L2S) and general merging tasks demonstrate that ACM consistently outperforms all baseline methods. For instance, in the case of Qwen-7B models, TIES-Merging equipped with ACM achieves a 55.3% reduction in response length while simultaneously improving reasoning accuracy by 1.3 points.

Existing methods for integrating spatial cues, such as point clouds or depth, either require specialized sensors or fail to effectively exploit depth information for higher-order reasoning. To this end, we propose a novel Spatial Sense and Reasoning method, dubbed SSR, a novel framework that transforms raw depth data into structured, interpretable textual rationales. These textual rationales serve as meaningful intermediate representations to significantly enhance spatial reasoning capabilities. Additionally, we leverage knowledge distillation to compress the generated rationales into compact latent embeddings, which facilitate resourceefficient and plug-and-play integration into existing VLMs without retraining. To enable comprehensive evaluation, we introduce a new dataset named SSR-COT, a million-scale visual-language reasoning dataset enriched with intermediate spatial reasoning annotations, and present SSRBENCH, a comprehensive multi-task benchmark. Extensive experiments on multiple benchmarks demonstrate SSR substantially improves depth utilization and enhances spatial reasoning, thereby advancing VLMs toward more human-like multi-modal understanding.

Large language models (LLMs) are inherently designed to support multi-turn interactions, which opens up new possibilities for jailbreak attacks that unfold gradually and potentially bypass safety mechanisms more effectively than singleturn attacks. However, current multi-turn jailbreak methods are still in their early stages and suffer from two key limitations. First, they all inherently require inserting sensitive phrases into the context, which makes the dialogue appear suspicious and increases the likelihood of rejection, undermining the effectiveness of the attack. Second, even when harmful content is generated, the response often fails to align with the malicious prompt due to semantic drift, where the conversation slowly moves away from its intended goal. To address these challenges, we propose an analogy-based black-box multi-turn jailbreak framework that constructs fully benign contexts to improve attack success rate while ensuring semantic alignment with the malicious intent. The method first guides the model through safe tasks that mirror the response structure of the malicious prompt, enabling it to internalize the format without exposure to sensitive content. A controlled semantic shift is then introduced in the final turn, substituting benign elements with malicious ones while preserving structural coherence. Experiments on six commercial and open-source LLMs, two benchmark datasets show that our method significantly improves attack performance, achieving an average attack success rate of 93.3% and outperforming five competitive baselines. Our code is released at AMA. WARNING: This paper contains potentially unsafe examples.

Processing structured tabular data, particularly large and lengthy tables, constitutes a fundamental yet challenging task for large language models (LLMs). However, existing long-context benchmarks like Needle-in-a-Haystack primarily focus on unstructured text, neglecting the challenge of diverse structured tables. Meanwhile, previous tabular benchmarks mainly consider downstream tasks that require highlevel reasoning abilities, and overlook models' underlying fine-grained perception of individual table cells, which is crucial for practical and robust LLM-based table applications. To address this gap, we introduce NEEDLEINATABLE (NIAT), a new long-context tabular benchmark that treats each table cell as a "needle" and requires models to extract the target cell based on cell locations or lookup questions. Our comprehensive evaluation of various LLMs and multimodal LLMs reveals a substantial performance gap between popular downstream tabular tasks and the simpler NIAT task, suggesting that they may rely on dataset-specific correlations or shortcuts to obtain better benchmark results but lack truly robust long-context understanding towards structured tables. Furthermore, we demonstrate that using synthesized NIAT training data can effectively improve performance on both NIAT task and downstream tabular tasks, which validates the importance of NIAT capability for LLMs' genuine table understanding ability.

Constrained Bayesian optimization (CBO) methods have seen significant success in black-box optimization with constraints. One of the most commonly used CBO methods is the constrained expected improvement (CEI) algorithm. CEI is a natural extension of expected improvement (EI) when constraints are incorporated. However, the theoretical convergence rate of CEI has not been established. In this work, we study the convergence rate of CEI by analyzing its simple regret upper bound.

Natural language has long enabled human cooperation, but its lossy, ambiguous, and indirect nature limits the potential of collective intelligence. While machines are not subject to these constraints, most LLM-based multi-agent systems still rely solely on natural language, exchanging tokens or their embeddings. To go beyond language, we introduce a new paradigm, thought communication, which enables agents to interact directly mind-to-mind, akin to telepathy. To uncover these latent thoughts in a principled way, we formalize the process as a general latent variable model, where agent states are generated by an unknown function of underlying thoughts. We prove that, in a nonparametric setting without auxiliary information, both shared and private latent thoughts between any pair of agents can be identified. Moreover, the global structure of thought sharing, including which agents share which thoughts and how these relationships are structured, can also be recovered with theoretical guarantees.

Clinical diagnosis is a highly specialized discipline requiring both domain expertise and strict adherence to rigorous guidelines. While current AI-driven medical research predominantly focuses on knowledge graphs or natural text pretraining paradigms to incorporate medical knowledge, these approaches primarily rely on implicitly encoded knowledge within model parameters, neglecting task-specific knowledge required by diverse downstream tasks. To address this limitation, we propose Retrieval-Augmented Diagnosis (RAD), a novel framework that explicitly injects external knowledge into multimodal models directly on downstream tasks. Specifically, RAD operates through three key mechanisms: retrieval and refinement of disease-centered knowledge from multiple medical sources, a guidelineenhanced contrastive loss that constrains the latent distance between multi-modal features and guideline knowledge, and the dual transformer decoder that employs guidelines as queries to steer cross-modal fusion, aligning the models with clinical diagnostic workflows from guideline acquisition to feature extraction and decision-making. Moreover, recognizing the lack of quantitative evaluation of interpretability for multimodal diagnostic models, we introduce a set of criteria to assess the interpretability from both image and text perspectives. Extensive evaluations across four datasets with different anatomies demonstrate RAD's generalizability, achieving state-of-the-art performance. Furthermore, RAD enables the model to concentrate more precisely on abnormal regions and critical indicators, ensuring evidence-based, trustworthy diagnosis. Our code is available at this repository.

Multimodal hallucination in multimodal large language models (MLLMs) restricts the correctness of MLLMs. However, multimodal hallucinations are multi-sourced and arise from diverse causes. Existing benchmarks fail to adequately distinguish between perception-induced hallucinations and reasoning-induced hallucinations. This failure constitutes a significant issue and hinders the diagnosis of multimodal reasoning failures within MLLMs. To address this, we propose the MIRAGE benchmark, which isolates reasoning hallucinations by constructing questions where input images are correctly perceived by MLLMs yet reasoning errors persist. MIRAGE introduces multi-granular evaluation metrics: accuracy, factuality, and LLMs hallucination score for hallucination quantification. Our analysis reveals that (1) the model scale, data scale, and training stages significantly affect the degree of logical, fabrication, and factual hallucinations; (2) current MLLMs show no effective improvement on spatial hallucinations caused by misinterpreted spatial relationships, indicating their limited visual reasoning capabilities; and (3) question types correlate with distinct hallucination patterns, highlighting targeted challenges and potential mitigation strategies. To address these challenges, we propose Logos, a method that combines curriculum reinforcement fine-tuning to encourage models to generate logic-consistent reasoning chains by stepwise reducing learning difficulty, and collaborative hint inference to reduce reasoning complexity. Logos establishes a baseline on MIRAGE, and reduces the logical hallucinations in original base models.