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.
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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.
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cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表
Yifu Chen Zhejiang University, Shengpeng Ji HY LLM Team, Zhengqing Liu, Qian Chen Alibaba Group, Wen Wang Alibaba Group, Ziqing Wang, Yangzhuo Li, Tianle Liang 等 9 位作者
Achieving seamless, human-like interaction remains a key challenge for full-duplex spoken dialogue models (SDMs). Reinforcement learning (RL) has substantially enhanced text- and vision-language models, while well-designed reward signals are crucial for the performance of RL. We consider RL a promising strategy to address the key challenge for SDMs. However, a fundamental barrier persists: prevailing automated metrics for assessing interaction quality rely on superficial proxies, such as behavioral statistics or timing-prediction accuracy, failing to provide reliable reward signals for RL. On the other hand, human evaluations, despite their richness, remain costly, inconsistent, and difficult to scale. We tackle this critical barrier by proposing a Dual-Axis Generative Reward Model, which is trained to understand complex interaction dynamics using a detailed taxonomy and an annotated dataset, produces a single score and, crucially, provides separate evaluations for semantic quality and interaction timing. Such dual outputs furnish precise diagnostic feedback for SDMs and deliver a dependable, instructive reward signal suitable for online reinforcement learning. Our model achieves state-of-the-art performance on interaction-quality assessment across a wide spectrum of datasets, spanning synthetic dialogues and complex real-world interactions.
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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
Yitong Wang China Mobile Jiutian Artificial Intelligence Technology (Beijing) Co., Ltd., Xue Han, WenChun Gao, Qian Hu China Mobile Research Institute, Jiahui Wang China Mobile Jiutian AI Technology (Beijing) Co., Ltd., Ziqing Wang, Lijun Mei China Mobile Communications Company Limited Research Institute, Junlan Feng
When large language models are used in real-world scenarios, continual learning (CL) becomes a non-trivial problem. In particular, continual learning with modern LLMs is challenged both by the substantial computational costs induced by their massive parameter scale, and by the limitations of current CL methods, which are mainly designed to mitigate catastrophic forgetting while neglecting knowledge sharing across tasks. We further observe that models with stronger performance exhibit stronger inter-task connections. In light of the above challenges and findings, we propose Attribution Scores-based Soft Orthogonality Low-Rank Adaptation (ASO-LoRA), an effective and efficient framework that simultaneously facilitates knowledge transfer while mitigating catastrophic forgetting. Specifically, ASO-LoRA initially assigns task-specific parameter subspaces for new tasks utilizing multi-LoRA modules, enabling for efficient training and inference without relying on task labels. Then, ASO-LoRA leverages attribution scores to evaluate task similarity and employs soft orthogonality between task-specific subspaces, guiding gradient updates in directions that promote parameter isolation, achieving a balance between knowledge transfer and preservation. Experiments are carried out on both the T5-large and the LLaMA2-7B, showing ASO-LoRA’s superior performance and suitability as a plug-in CL solution for general Transformer-based LLMs. Code is available at https://github.com/736619821/ASO-LORA.
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cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表