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Lead optimization in drug discovery requires improving therapeutic properties while ensuring that molecular modifications correspond to feasible synthetic routes. Existing approaches either prioritize property scores without enforcing…

Machine Learning · Computer Science 2026-05-04 Tao Li , Kaiyuan Hou , Tuan Vinh , Monika Raj , Zhichun Guo , Carl Yang

Sensemaking report writing often requires multiple refinements in the iterative process. While Large Language Models (LLMs) have shown promise in generating initial reports based on human visual workspace representations, they struggle to…

Human-Computer Interaction · Computer Science 2025-10-03 Xuxin Tang , Rehema Abulikemu , Eric Krokos , Kirsten Whitley , Xuan Wang , Chris North

In recent years, instruction fine-tuning (IFT) on large language models (LLMs) has garnered considerable attention to enhance model performance on unseen tasks. Attempts have been made on automatic construction and effective selection for…

Computation and Language · Computer Science 2024-10-25 Renhao Li , Minghuan Tan , Derek F. Wong , Min Yang

Despite their impressive capabilities, large language models (LLMs) often face challenges such as temporal misalignment and generating hallucinatory content. Enhancing LLMs with retrieval mechanisms to fetch relevant information from…

Computation and Language · Computer Science 2024-06-21 Yige Shen , Hao Jiang , Hua Qu , Jihong Zhao

Mastering a skill generally relies on both hands-on experience from doers and insightful, high-level guidance by mentors. Will this strategy also work well for solving complex non-convex optimization problems? Here, a common gradient-based…

Computer Vision and Pattern Recognition · Computer Science 2024-12-05 Zixian Guo , Ming Liu , Zhilong Ji , Jinfeng Bai , Yiwen Guo , Wangmeng Zuo

Large Language Models (LLMs) have demonstrated remarkable capabilities in reasoning and tool use. However, the fundamental cognitive faculties essential for problem solving, including perception, reasoning, and memory, remain the stable…

Artificial Intelligence · Computer Science 2026-05-12 Xiaozhe Li , Jixuan Chen , Xinyu Fang , Shengyuan Ding , Haodong Duan , Qingwen Liu , Kai Chen

Large Language Models (LLMs) have shown remarkable capabilities in general natural language processing tasks but often fall short in complex reasoning tasks. Recent studies have explored human-like problem-solving strategies, such as…

Computation and Language · Computer Science 2023-12-19 Zhenran Xu , Senbao Shi , Baotian Hu , Jindi Yu , Dongfang Li , Min Zhang , Yuxiang Wu

Large Language Models (LLMs) excel in traditional natural language processing tasks but struggle with problems that require complex domain-specific calculations or simulations. While equipping LLMs with external tools to build LLM-based…

Software Engineering · Computer Science 2025-06-11 Bohan Lyu , Xin Cong , Heyang Yu , Pan Yang , Yujia Qin , Yining Ye , Yaxi Lu , Zhong Zhang , Yukun Yan , Yankai Lin , Zhiyuan Liu , Maosong Sun

Large Language Model (LLM) agents are commonly tuned with supervised finetuning on ReAct-style expert trajectories or preference optimization over pairwise rollouts. Most of these methods focus on imitating specific expert behaviors or…

Computation and Language · Computer Science 2025-08-22 Yu Xia , Yiran Shen , Junda Wu , Tong Yu , Sungchul Kim , Ryan A. Rossi , Lina Yao , Julian McAuley

Test-Time Scaling (TTS) improves large language models (LLMs) by allocating additional computation during inference, typically through parallel, sequential, or hybrid scaling. However, prior studies often assume fixed collaboration…

Machine Learning · Computer Science 2025-11-04 Fali Wang , Jihai Chen , Shuhua Yang , Runxue Bao , Tianxiang Zhao , Zhiwei Zhang , Xianfeng Tang , Hui Liu , Qi He , Suhang Wang

Language and embodied perspective taking are essential for human collaboration, yet few computational models address both simultaneously. This work investigates the PerspAct system [1], which integrates the ReAct (Reason and Act) paradigm…

Computation and Language · Computer Science 2025-09-16 Sabrina Patania , Luca Annese , Anna Lambiase , Anita Pellegrini , Tom Foulsham , Azzurra Ruggeri , Silvia Rossi , Silvia Serino , Dimitri Ognibene

Rapidly evolving cyberattacks demand incident response systems that can autonomously learn and adapt to changing threats. Prior work has extensively explored the reinforcement learning approach, which involves learning response strategies…

Cryptography and Security · Computer Science 2026-04-16 Yiran Gao , Kim Hammar , Tao Li

Large language models (LLMs) have recently emerged as promising tools for solving challenging robotic tasks, even in the presence of action and observation uncertainties. Recent LLM-based decision-making methods (also referred to as…

Artificial Intelligence · Computer Science 2024-09-20 Abhinav Jain , Chris Jermaine , Vaibhav Unhelkar

Large Language Models (LLMs) have demonstrated remarkable capabilities for reinforcement learning (RL) models, such as planning and reasoning capabilities. However, the problems of LLMs and RL model collaboration still need to be solved. In…

Computation and Language · Computer Science 2025-03-04 Shangding Gu

Open-ended short-answer questions (SAGs) have been widely recognized as a powerful tool for providing deeper insights into learners' responses in the context of learning analytics (LA). However, SAGs often present challenges in practice due…

Artificial Intelligence · Computer Science 2025-06-05 Yucheng Chu , Hang Li , Kaiqi Yang , Harry Shomer , Hui Liu , Yasemin Copur-Gencturk , Jiliang Tang

Large Language Model (LLM)-based web agents excel at knowledge-intensive tasks but face a fundamental conflict between the need for extensive exploration and the constraints of limited context windows. Current solutions typically rely on…

Recent advances have shown that optimizing prompts for Large Language Models (LLMs) can significantly improve task performance, yet many optimization techniques rely on heuristics or manual exploration. We present LatentPrompt, a…

Computation and Language · Computer Science 2025-08-05 Mateusz Bystroński , Grzegorz Piotrowski , Nitesh V. Chawla , Tomasz Kajdanowicz

We have seen remarkable progress in large language models (LLMs) empowered multi-agent systems solving complex tasks necessitating cooperation among experts with diverse skills. However, optimizing LLM-based multi-agent systems remains…

Artificial Intelligence · Computer Science 2025-08-08 Ming Shen , Raphael Shu , Anurag Pratik , James Gung , Yubin Ge , Monica Sunkara , Yi Zhang

Current large language model (LLM) applications often employ multi-component prompts, comprising both system and user prompts, to guide model behaviors. While recent advancements have demonstrated the efficacy of automatically optimizing…

Computation and Language · Computer Science 2025-07-22 Xinyu Zhang , Yuanquan Hu , Fangchao Liu , Zhicheng Dou

Large Language Models (LLMs) have achieved remarkable capabilities, yet their improvement methods remain fundamentally constrained by human design. We present Self-Developing, a framework that enables LLMs to autonomously discover,…

Computation and Language · Computer Science 2025-06-11 Yoichi Ishibashi , Taro Yano , Masafumi Oyamada