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The integration of Large Language Models (LLMs) into the drug discovery and development field marks a significant paradigm shift, offering novel methodologies for understanding disease mechanisms, facilitating drug discovery, and optimizing…

Quantitative Methods · Quantitative Biology 2024-09-10 Yizhen Zheng , Huan Yee Koh , Maddie Yang , Li Li , Lauren T. May , Geoffrey I. Webb , Shirui Pan , George Church

Personalization is a critical task in modern intelligent systems, with applications spanning diverse domains, including interactions with large language models (LLMs). Recent advances in reasoning capabilities have significantly enhanced…

Computation and Language · Computer Science 2025-05-26 Sichun Luo , Guanzhi Deng , Jian Xu , Xiaojie Zhang , Hanxu Hou , Linqi Song

While large language models (LLMs) have shown strong performance in math and logic reasoning, their ability to handle combinatorial optimization (CO) -- searching high-dimensional solution spaces under hard constraints -- remains…

Artificial Intelligence · Computer Science 2026-04-13 Xia Jiang , Jing Chen , Cong Zhang , Jie Gao , Chengpeng Hu , Chenhao Zhang , Yaoxin Wu , Yingqian Zhang

Evolutionary algorithms excel in solving complex optimization problems, especially those with multiple objectives. However, their stochastic nature can sometimes hinder rapid convergence to the global optima, particularly in scenarios…

Neural and Evolutionary Computing · Computer Science 2024-05-10 Zeyi Wang , Songbai Liu , Jianyong Chen , Kay Chen Tan

Current Large Language Models (LLMs) exhibit significant limitations, notably in structured, interpretable, and verifiable medical reasoning, alongside practical deployment challenges related to computational resources and data privacy.…

Computation and Language · Computer Science 2025-06-06 Boqin Zhuang , Chenxiao Song , Huitong Lu , Jiacheng Qiao , Mingqian Liu , Mingxing Yu , Ping Hong , Rui Li , Xiaoxia Song , Xiangjun Xu , Xu Chen , Yaoyao Ma , Yujie Gao

Large language models (LLMs) have shown significant general language understanding abilities. However, there has been a scarcity of attempts to assess the logical reasoning capacities of these LLMs, an essential facet of natural language…

Computation and Language · Computer Science 2025-04-22 Hanmeng liu , Zhiyang Teng , Ruoxi Ning , Yiran Ding , Xiulai Li , Xiaozhang Liu , Yue Zhang

Large language models (LLMs) have recently shown remarkable performance in language tasks and beyond. However, due to their limited inherent causal reasoning ability, LLMs still face challenges in handling tasks that require robust causal…

Computation and Language · Computer Science 2025-03-13 Xin Li , Zhuo Cai , Shoujin Wang , Kun Yu , Fang Chen

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal…

Machine Learning · Computer Science 2025-05-23 Ziqing Wang , Kexin Zhang , Zihan Zhao , Yibo Wen , Abhishek Pandey , Han Liu , Kaize Ding

Developing therapeutics is a lengthy and expensive process that requires the satisfaction of many different criteria, and AI models capable of expediting the process would be invaluable. However, the majority of current AI approaches…

Recently, Large Language Models (LLM) have demonstrated impressive capability to solve a wide range of tasks. However, despite their success across various tasks, no prior work has investigated their capability in the biomedical domain yet.…

Computation and Language · Computer Science 2024-02-21 Israt Jahan , Md Tahmid Rahman Laskar , Chun Peng , Jimmy Huang

Large language models (LLMs) have recently been used as backbones for recommender systems. However, their performance often lags behind conventional methods in standard tasks like retrieval. We attribute this to a mismatch between LLMs'…

Information Retrieval · Computer Science 2024-04-02 Yuwei Cao , Nikhil Mehta , Xinyang Yi , Raghunandan Keshavan , Lukasz Heldt , Lichan Hong , Ed H. Chi , Maheswaran Sathiamoorthy

Recent progress in large language model (LLM) reasoning has focused on domains like mathematics and coding, where abundant high-quality data and objective evaluation metrics are readily available. In contrast, progress in LLM reasoning…

Artificial Intelligence · Computer Science 2026-01-12 Tengxiao Liu , Deepak Nathani , Zekun Li , Kevin Yang , William Yang Wang

Efficiently acquiring external knowledge and up-to-date information is essential for effective reasoning and text generation in large language models (LLMs). Prompting advanced LLMs with reasoning capabilities to use search engines during…

Computation and Language · Computer Science 2025-08-07 Bowen Jin , Hansi Zeng , Zhenrui Yue , Jinsung Yoon , Sercan Arik , Dong Wang , Hamed Zamani , Jiawei Han

Large language model (LLM)-based systems are increasingly deployed to conduct scientific research autonomously, yet whether their reasoning adheres to the epistemic norms that make scientific inquiry self-correcting is poorly understood.…

Reward models (RMs) have become essential for aligning large language models (LLMs), serving as scalable proxies for human evaluation in both training and inference. However, existing RMs struggle on knowledge-intensive and long-form tasks,…

Computation and Language · Computer Science 2025-10-30 Ziyou Hu , Zhengliang Shi , Minghang Zhu , Haitao Li , Teng Sun , Pengjie Ren , Suzan Verberne , Zhaochun Ren

Scientific research faces high costs and inefficiencies with traditional methods, but the rise of deep learning and large language models (LLMs) offers innovative solutions. This survey reviews transformer-based LLM applications across…

Machine Learning · Computer Science 2025-09-16 Kaiyuan Tian , Linbo Qiao , Baihui Liu , Gongqingjian Jiang , Shanshan Li , Dongsheng Li

This paper introduces a system that integrates large language models (LLMs) into the clinical trial retrieval process, enhancing the effectiveness of matching patients with eligible trials while maintaining information privacy and allowing…

Information Retrieval · Computer Science 2024-11-01 Georgios Peikos , Pranav Kasela , Gabriella Pasi

Large language models (LLMs) have demonstrated significant potential to accelerate scientific discovery as valuable tools for analyzing data, generating hypotheses, and supporting innovative approaches in various scientific fields. In this…

Computation and Language · Computer Science 2025-10-30 Jin Huang , Silviu Cucerzan , Sujay Kumar Jauhar , Ryen W. White

Recent breakthroughs in large language models (LLMs) offer unprecedented natural language understanding and generation capabilities. However, existing surveys on LLMs in biomedicine often focus on specific applications or model…

The rapid rise in popularity of Large Language Models (LLMs) with emerging capabilities has spurred public curiosity to evaluate and compare different LLMs, leading many researchers to propose their own LLM benchmarks. Noticing preliminary…

Artificial Intelligence · Computer Science 2025-05-15 Timothy R. McIntosh , Teo Susnjak , Nalin Arachchilage , Tong Liu , Paul Watters , Malka N. Halgamuge
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