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Molecular optimization seeks to improve a molecule through small structural edits while preserving similarity to the starting compound. Recent language-model approaches typically treat this task as prompt-conditioned sequence generation.…

Machine Learning · Computer Science 2026-05-12 Qingchuan Zhang , He Cao , Hao Li , Yanjun Shao , Zhiyuan Liu , Shihang Wang , Shufang Xie , Shenghua Gao , Xinwu Ye

Reinforcement learning with verifiable rewards improves reasoning in large language models (LLMs), but many methods still rely on large human-labeled datasets. While self-play reduces this dependency, it often lacks explicit planning and…

Artificial Intelligence · Computer Science 2026-03-18 Yulin Peng , Xinxin Zhu , Chenxing Wei , Nianbo Zeng , Leilei Wang , Ying Tiffany He , F. Richard Yu

Binary analysis increasingly relies on large language models (LLMs) to perform semantic reasoning over complex program behaviors. However, existing approaches largely adopt a one-pass execution paradigm, where reasoning operates over a…

Cryptography and Security · Computer Science 2026-04-17 XiangRui Zhang , Qiang Li , Haining Wang

Self-evolving language-model agents must decide what to learn next and how to preserve what they have learned across iterations. Existing systems typically carry this cross-iteration knowledge as natural-language feedback, flat episodic…

Artificial Intelligence · Computer Science 2026-05-12 Ruiyi Yang , Zechen Li , Hao Xue , Imran Razzak , Flora D. Salim

Autonomous agents driven by Large Language Models (LLMs) have revolutionized reasoning and problem-solving but remain static after training, unable to grow with experience as intelligent beings do during deployment. We introduce Forward…

Machine Learning · Computer Science 2025-12-09 Zhicheng Cai , Xinyuan Guo , Yu Pei , Jiangtao Feng , Jinsong Su , Jiangjie Chen , Ya-Qin Zhang , Wei-Ying Ma , Mingxuan Wang , Hao Zhou

Long-term memory is becoming a central bottleneck for language agents. Exsting RAG and GraphRAG systems largely treat memory graphs as static retrieval middleware, which limits their ability to recover complete evidence chains from partial…

Artificial Intelligence · Computer Science 2026-05-13 Juntong Wang , Haoyue Zhao , guanghui Pan , Xiyuan Wang , Yanbo Wang , Qiyan Deng , Muhan Zhang

Retrieval-Augmented Generation (RAG) grounds large language models with external evidence, but many implementations rely on pre-built indices that remain static after construction. Related queries therefore repeat similar multi-hop…

Artificial Intelligence · Computer Science 2026-03-03 Yifan Wang , Mingxuan Jiang , Zhihao Sun , Yixin Cao , Yicun Liu , Keyang Chen , Guangnan Ye , Hongfeng Chai

Large language models (LLMs) have been increasingly used to interact with external environments (e.g., games, compilers, APIs) as goal-driven agents. However, it remains challenging for these language agents to quickly and efficiently learn…

Artificial Intelligence · Computer Science 2023-10-11 Noah Shinn , Federico Cassano , Edward Berman , Ashwin Gopinath , Karthik Narasimhan , Shunyu Yao

Understanding how social networks form, whether through reciprocity, shared attributes, or triadic closure, is central to computational social science. Exponential Random Graph Models (ERGMs) offer a principled framework for testing such…

Computation · Statistics 2026-03-05 Yidan Sun , Mayank Kejriwal

Large Language Model (LLM) agents have demonstrated remarkable proficiency in learned tasks, yet they often struggle to adapt to non-stationary environments with feedback. While In-Context Learning and external memory offer some…

Artificial Intelligence · Computer Science 2026-03-05 Lu Yang , Zelai Xu , Minyang Xie , Jiaxuan Gao , Zhao Shok , Yu Wang , Yi Wu

Large Language Model (LLM)-based agents have demonstrated remarkable capabilities in complex reasoning and multi-turn interactions but struggle to continuously improve and adapt when deployed in new environments. One promising approach is…

Artificial Intelligence · Computer Science 2026-03-11 Jiongxiao Wang , Qiaojing Yan , Yawei Wang , Yijun Tian , Soumya Smruti Mishra , Zhichao Xu , Megha Gandhi , Panpan Xu , Lin Lee Cheong

Language models can use verifiable rewards to improve at a wide variety of reasoning tasks. However, both parametric (e.g. RLVR) and non-parametric (e.g. prompt optimization) approaches to doing so typically require hundreds of training…

Artificial Intelligence · Computer Science 2026-05-28 Linas Nasvytis , Simon Jerome Han , Ben Prystawski , Satchel Grant , Noah D. Goodman , Judith E. Fan

We present ReflexGrad, a dual-process architecture for within-episode failure recovery in LLM agents without demonstrations. When agents commit to a wrong approach early and exhaust the step budget, the post-failure trajectory contains the…

Machine Learning · Computer Science 2026-05-29 Ankush Kadu , Aswanth Krishnan

Diffusion models have achieved remarkable progress in class-to-image generation. However, we observe that despite impressive FID scores, state-of-the-art models often generate distorted or low-quality images, especially in certain classes.…

Computer Vision and Pattern Recognition · Computer Science 2025-08-14 Jie Shao , Ke Zhu , Minghao Fu , Guo-hua Wang , Jianxin Wu

Despite their remarkable capabilities, large language models (LLMs) often produce responses containing factual inaccuracies due to their sole reliance on the parametric knowledge they encapsulate. Retrieval-Augmented Generation (RAG), an ad…

Computation and Language · Computer Science 2023-10-19 Akari Asai , Zeqiu Wu , Yizhong Wang , Avirup Sil , Hannaneh Hajishirzi

Large language model (LLM) based agents are increasingly used to tackle software engineering tasks that require multi-step reasoning and code modification, demonstrating promising yet limited performance. However, most existing LLM agents…

Artificial Intelligence · Computer Science 2025-11-11 Hiroaki Hayashi , Bo Pang , Wenting Zhao , Ye Liu , Akash Gokul , Srijan Bansal , Caiming Xiong , Semih Yavuz , Yingbo Zhou

Self-Refinement refers to a model's ability to revise its own responses to produce improved outputs. This capability can also serve as a fundamental mechanism for Self-Improvement, for example, by reconstructing datasets with refined…

Computation and Language · Computer Science 2025-10-28 Yongcheng Zeng , Xinyu Cui , Xuanfa Jin , Qirui Mi , Guoqing Liu , Zexu Sun , Mengyue Yang , Dong Li , Weiyu Ma , Ning Yang , Jian Zhao , Jianye Hao , Haifeng Zhang , Jun Wang

Reinforcement learning from human feedback (RLHF) has become the dominant paradigm for aligning large language models with human preferences. However, policy gradient methods such as PPO suffer from high variance gradient estimates,…

Machine Learning · Computer Science 2026-01-21 Lukas Abrie Nel

Large Language Models (LLMs) have shown impressive capabilities across various tasks but remain vulnerable to meticulously crafted jailbreak attacks. In this paper, we identify a critical safety gap: while LLMs are adept at detecting…

Computation and Language · Computer Science 2025-05-20 Peng Ding , Jun Kuang , Zongyu Wang , Xuezhi Cao , Xunliang Cai , Jiajun Chen , Shujian Huang

LLM agents increasingly operate in open-ended environments spanning hundreds of sequential episodes, yet they remain largely stateless: each task is solved from scratch without converting past experience into better future behavior. The…

Computation and Language · Computer Science 2026-04-24 Wujiang Xu , Jiaojiao Han , Minghao Guo , Kai Mei , Xi Zhu , Han Zhang , Dimitris N. Metaxas
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