Zhengyu Hu, Jianxun Lian, Zheyuan Xiao, Max Xiong, Tianfu Wang, Teng Xiao, Yuxuan Lei, Fengqing Jiang 等 13 位作者
Recent advances in large language models (LLMs) have enabled large-scale, high-fidelity social simulations, creating new opportunities for computational social science. However, constructing persona sets that faithfully reflect real-world population diversity remains a key challenge. Existing studies often emphasize agentic frameworks and simulation environments, while paying less attention to persona generation and the biases introduced by unrepresentative persona sets. In this paper, we propose a systematic framework for synthesizing high-quality, population-aligned persona sets for LLM-driven social simulation. Our approach begins by leveraging LLMs to generate narrative personas from long-term social media data, followed by rigorous quality assessment to filter out low-fidelity profiles. We then apply importance sampling to achieve global alignment with reference psychometric distributions, such as the Big Five personality traits. To address the needs of specific simulation contexts, we further introduce a task-specific module that adapts the globally aligned persona set to targeted subpopulations. Extensive experiments demonstrate that our method significantly reduces population-level bias and enables accurate, flexible social simulation for a wide range of research and policy applications.
Junjun Pan, Yixin Liu Griffith University, Rui Miao, Kaize Ding Northwestern University, Yu Zheng Griffith University, Quoc Viet Hung Nguyen Griffith University, Alan Wee-Chung Liew Griffith University, Shirui Pan Griffith University
Large language model (LLM)-based multi-agent systems (MAS) have shown strong capabilities in solving complex tasks. As MAS become increasingly autonomous in various safety-critical tasks, detecting malicious agents has become a critical security concern. Although existing graph anomaly detection (GAD)-based defenses can identify anomalous agents, they mainly rely on coarse sentence-level information and overlook fine-grained lexical cues, leading to suboptimal performance. Moreover, the lack of interpretability in these methods limits their reliability and real-world applicability. To address these limitations, we propose , an explainable and fine-grained safeguarding framework for detecting malicious agents in MAS. To incorporate both coarse and fine-grained textual information for anomalous agent identification, we utilize a bi-level agent encoder to jointly model the sentence- and token-level representations of each agent. A theme-based anomaly detector further captures the evolving discussion focus in MAS dialogues, while a bi-level score fusion mechanism quantifies token-level contributions for explanation. Extensive experiments across diverse MAS topologies and attack scenarios demonstrate robust detection performance and strong interpretability of XG-Guard.
尚无 AI 解读，展示原文摘要
cs.CL · cs.MA
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表
Ziqing Wang, Yibo Wen, Abhishek Pandey, Han Liu Northwestern University, Kaize Ding Northwestern University
In drug discovery, molecular optimization aims to iteratively refine a lead compound to improve molecular properties while preserving structural similarity to the original molecule. However, each oracle evaluation is expensive, making sample efficiency a key challenge for existing methods under a limited oracle budget. Trial-and-error approaches require many oracle calls, while methods that leverage external knowledge tend to reuse familiar templates and struggle on challenging objectives. A key missing piece is long-term memory that can ground decisions and provide reusable insights for future optimizations. To address this, we present MolMem (Molecular optimization with Memory), a multi-turn agentic reinforcement learning (RL) framework with a dual-memory system. Specifically, MolMem uses Static Exemplar Memory to retrieve relevant exemplars for cold-start grounding, and Evolving Skill Memory to distill successful trajectories into reusable strategies. Built on this memory-augmented formulation, we train the policy with dense step-wise rewards, turning costly rollouts into long-term knowledge that improves future optimization. Extensive experiments show that MolMem achieves 90% success on single-property tasks (1.5\times over the best baseline) and 52% on multi-property tasks using only 500 oracle calls. Our code is available at https://github.com/REAL-Lab-NU/MolMem.
尚无 AI 解读，展示原文摘要
cs.CL · cs.AI
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表
Ziqing Wang, Kexin Zhang, Zihan Zhao, Yibo Wen, Abhishek Pandey, Han Liu Northwestern University, Kaize Ding Northwestern University
Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language and symbolic notations, with emerging extensions to incorporate multi-modal inputs. To advance this emerging field, this survey provides an up-to-date and forward-looking review of the emerging use of LLMs for two central tasks: molecule generation and molecule optimization. We organize our survey around four fundamental challenges that have emerged as critical evaluation dimensions in recent studies: ensuring validity, enhancing synthesizability, achieving precise property control, and maximizing diversity. Based on this, we systematically analyze how current LLM learning paradigms are applied to tackle each challenge, revealing the distinct capabilities and inherent limitations of each approach. In addition, we include the commonly used datasets and evaluation protocols aligned with these challenges. We conclude by discussing future directions, positioning this survey as a resource for researchers working at the intersection of LLMs and molecular science. A continuously updated reading list is available at https://github.com/REAL-Lab-NU/Awesome-LLM-Centric-Molecular-Discovery.
尚无 AI 解读，展示原文摘要
cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表
Ruiyao Xu Northwestern University, Mihir Parmar Google, Tiankai Yang University of Southern California, Zhengyu Hu University of Washington, Yue Zhao University of Southern California, Kaize Ding Northwestern University
Learning from preference-based feedback has become an effective approach for aligning LLMs across diverse tasks. However, high-quality human-annotated preference data remains expensive and scarce. Existing methods address this challenge through either self-rewarding, which scales by using purely AI-generated labels but risks unreliability, or active learning, which ensures quality through oracle annotation but cannot fully leverage unlabeled data. In this paper, we present CoAct, a novel framework that synergistically combines self-rewarding and active learning through strategic human-AI collaboration. CoAct leverages self-consistency to identify both reliable self-labeled data and samples requiring oracle verification. Additionally, oracle feedback guides the model to generate new instructions within its solvable capability. Evaluated on three reasoning benchmarks across two model families, CoAct achieves average improvements of +13.25% on GSM8K, +8.19% on MATH, and +13.16% on WebInstruct, consistently outperforming all baselines.
尚无 AI 解读，展示原文摘要
cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表