AI 速览：该论文提出首个面向通用多模态大语言模型的分子毒性修复基准任务ToxiMol及自动评估框架ToxiEval，并系统评测43个主流模型。
Toxicity remains a leading cause of early-stage drug development failure. Despite advances in molecular design and property prediction, the task of molecular toxicity repair, generating structurally valid molecular alternatives with reduced toxicity, has not yet been systematically defined or benchmarked. To fill this gap, we introduce ToxiMol, the first benchmark task for general-purpose Multimodal Large Language Models (MLLMs) focused on molecular toxicity repair. We construct a standardized dataset covering 11 primary tasks and 660 representative toxic molecules spanning diverse mechanisms and granularities. We design a prompt annotation pipeline with mechanism-aware and task-adaptive capabilities, informed by expert toxicological knowledge. In parallel, we propose an automated evaluation framework, ToxiEval, which integrates toxicity endpoint prediction, synthetic accessibility, drug-likeness, and structural similarity into a high-throughput evaluation chain for repair success. We systematically assess 43 mainstream general-purpose MLLMs and conduct multiple ablation studies to analyze key issues, including evaluation metrics, candidate diversity, and failure attribution. Experimental results show that although current MLLMs still face significant challenges on this task, they begin to demonstrate promising capabilities in toxicity understanding, semantic constraint adherence, and structure-aware editing.
Enhancing the moral alignment of Large Language Models (LLMs) is a critical challenge in AI safety. Current alignment techniques often act as superficial guardrails, leaving the intrinsic moral representations of LLMs largely untouched. In this paper, we bridge this gap by leveraging Moral Foundations Theory (MFT) to map and manipulate the fine-grained moral landscape of LLMs. Through cross-lingual linear probing, we validate the shared nature of moral representations in middle layers and uncover a shared yet different moral subspace between English and Chinese. Building upon this, we extract steerable Moral Vectors and successfully validate their efficacy at both internal and behavioral levels. Leveraging the high generalizability of morality, we propose Adaptive Moral Fusion (AMF), a dynamic inference-time intervention that synergizes probe detection with vector injection to tackle the safety-helpfulness trade-off. Empirical results confirm that our approach acts as a targeted intrinsic defense, effectively reducing incorrect refusals on benign queries while minimizing jailbreak success rates compared to standard baselines.
Jingjie Zeng, Huayang Li, Liang Yang Dalian University of Technology, Yuanyuan Sun Dalian University of Technology, Shaowu Zhang Dalian University of Technology, Hongfei Lin
Human cognition excels at extending knowledge through analogy, where word meanings evolve along structured pathways from concrete prototypes to abstract senses via metaphor and metonymy. Do Large Language Models (LLMs) internalize this generative logic, or merely mimic statistical patterns? To investigate this, we introduce CogEvolve, a cognitive linguistic benchmark designed to test these evolutionary pathways across textual and visual modalities. Our evaluation reveals a distinct cognitive profile: models function as “Super-Associators” expert at static recognition yet fail at causal reasoning. In text, they exhibit a Frequency-Primacy Conflation, confusing statistical prevalence with cognitive basicness. Crucially, this reasoning collapses further in the visual domain. We term this deficit the Ungrounded Arrow: models possess high-fidelity concept representations (the “dots”) but lack the transformational operators (the “arrows”) essential for true relational understanding.
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cs.CL · cs.CV
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表
Zekun Wang, Jingjie Zeng, Yingxu Li, Hongfei Lin, Liang Yang Dalian University of Technology
Multimodal Large Language Models (MLLMs) face critical privacy challenges due to the indiscriminate memorization of sensitive data. Existing unlearning methods, largely adapted from Euclidean paradigms, suffer from a geometric mismatch: they fail to disentangle specific instances from general concepts, causing catastrophic forgetting or unsafe substitution. We introduce LOTUS (Lorentz Transport for Unlearning Strategies), a framework for surgical semantic pruning within the Lorentz manifold. Leveraging hyperbolic geometry’s hierarchical nature, LOTUS employs an Inverted Entailment Cone Loss to sever the inheritance of sensitive concepts and a Lorentz Transport mechanism to align pruned features within the tangent space, ensuring compatibility with Euclidean backbones via a safety refusal prior. Experiments on MLLMU-Bench with LLaVA and Qwen show that LOTUS significantly outperforms baselines, effectively erasing targeted visual data while preserving general utility.
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cs.CL · cs.CV
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表
Siru Ouyang, Jun Yan, I-Hung Hsu, Yanfei Chen, Ke Jiang, Zifeng Wang, Rujun Han, Long T. Le 等 17 位作者
With the growing adoption of large language model agents in persistent real-world roles, they naturally encounter continuous streams of tasks. A key limitation, however, is their failure to learn from the accumulated interaction history, forcing them to discard valuable insights and repeat past errors. We propose ReasoningBank, a novel memory framework that distills generalizable reasoning strategies from an agent's self-judged successful and failed experiences. At test time, an agent retrieves relevant memories from ReasoningBank to inform its interaction and then integrates new learnings back, enabling it to become more capable over time. Building on this powerful experience learner, we further introduce memory-aware test-time scaling (MaTTS), which accelerates and diversifies this learning process by scaling up the agent's interaction experience. By allocating more compute to each task, the agent generates abundant, diverse experiences that provide rich contrastive signals for synthesizing higher-quality memory. The better memory in turn guides more effective scaling, establishing a powerful synergy between memory and test-time scaling. Across web browsing and software engineering benchmarks, ReasoningBank consistently outperforms existing memory mechanisms that store raw trajectories or only successful task routines, improving both effectiveness and efficiency; MaTTS further amplifies these gains. These findings establish memory-driven experience scaling as a new scaling dimension, enabling agents to self-evolve with emergent behaviors naturally arise. Our code can be found at https://github.com/google-research/reasoning-bank.