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Large Language Models (LLMs) possess strong representation and reasoning capabilities, but their application to structure-based drug design (SBDD) is limited by insufficient understanding of protein structures and unpredictable molecular…

Machine Learning · Computer Science 2026-01-27 Xuanning Hu , Anchen Li , Qianli Xing , Jinglong Ji , Hao Tuo , Bo Yang

Large Language Models (LLMs) become the start-of-the-art solutions for a variety of natural language tasks and are integrated into real-world applications. However, LLMs can be potentially harmful in manifesting undesirable safety issues…

Artificial Intelligence · Computer Science 2024-03-05 Zhuoer Xu , Jianping Zhang , Shiwen Cui , Changhua Meng , Weiqiang Wang

Multimodal scientific reasoning remains a significant challenge for large language models (LLMs), particularly in chemistry, where problem-solving relies on symbolic diagrams, molecular structures, and structured visual data. Here, we…

Computation and Language · Computer Science 2025-12-18 Yiming Cui , Xin Yao , Yuxuan Qin , Xin Li , Shijin Wang , Guoping Hu

Large Language Models (LLMs) have emerged as a transformative power in enhancing natural language comprehension, representing a significant stride toward artificial general intelligence. The application of LLMs extends beyond conventional…

Large Language Models (LLMs) are increasingly utilized for mental health support; however, current safety benchmarks often fail to detect the complex, longitudinal risks inherent in therapeutic dialogue. We introduce an evaluation framework…

Computation and Language · Computer Science 2026-03-06 Ian Steenstra , Paola Pedrelli , Weiyan Shi , Stacy Marsella , Timothy W. Bickmore

Advancements in large language models (LLMs) allow them to address diverse questions using human-like interfaces. Still, limitations in their training prevent them from answering accurately in scenarios that could benefit from multiple…

Artificial Intelligence · Computer Science 2025-04-09 Yoshitaka Inoue , Tianci Song , Xinling Wang , Augustin Luna , Tianfan Fu

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…

Recent developments in large language models (LLMs) have unlocked new opportunities for healthcare, from information synthesis to clinical decision support. These new LLMs are not just capable of modeling language, but can also act as…

Human-Computer Interaction · Computer Science 2023-09-21 Nikita Mehandru , Brenda Y. Miao , Eduardo Rodriguez Almaraz , Madhumita Sushil , Atul J. Butte , Ahmed Alaa

In dynamic open-world environments, autonomous agents often encounter novelties that hinder their ability to find plans to achieve their goals. Specifically, traditional symbolic planners fail to generate plans when the robot's planning…

Robotics · Computer Science 2026-03-13 Hong Lu , Pierrick Lorang , Timothy R. Duggan , Jivko Sinapov , Matthias Scheutz

The applications of large language models (LLMs) in various biological domains have been explored recently, but their reasoning ability in complex biological systems, such as pathways, remains underexplored, which is crucial for predicting…

Machine Learning · Computer Science 2025-07-23 Haiteng Zhao , Chang Ma , Fangzhi Xu , Lingpeng Kong , Zhi-Hong Deng

While the widespread deployment of Large Language Models (LLMs) holds great potential for society, their vulnerabilities to adversarial manipulation and exploitation can pose serious safety, security, and ethical risks. As new threats…

Cryptography and Security · Computer Science 2025-09-29 Charankumar Akiri , Harrison Simpson , Kshitiz Aryal , Aarav Khanna , Maanak Gupta

This paper explores the potential opportunities, risks, and challenges associated with the use of large language models (LLMs) in sports science and medicine. LLMs are large neural networks with transformer style architectures trained on…

Computation and Language · Computer Science 2023-05-09 Mark Connor , Michael O'Neill

Genes, proteins and other biological entities influence one another via causal molecular networks. Causal relationships in such networks are mediated by complex and diverse mechanisms, through latent variables, and are often specific to…

Machine Learning · Computer Science 2025-03-07 Izzy Newsham , Luka Kovačević , Richard Moulange , Nan Rosemary Ke , Sach Mukherjee

As Large Language Models (LLMs) have become integral to both research and daily operations, rigorous evaluation is crucial. This assessment is important not only for individual tasks but also for understanding their societal impact and…

Software Engineering · Computer Science 2024-04-02 Zeeshan Rasheed , Muhammad Waseem , Kari Systä , Pekka Abrahamsson

As the application of large language models in various fields continues to expand, materials science also ushers in opportunities for AI-driven innovation. The traditional way of relying on manual search for materials science-related…

Artificial Intelligence · Computer Science 2024-11-14 Chao Huang , Huichen Xiao , Chen Chen , Chunyan Chen , Yi Zhao , Shiyu Du , Yiming Zhang , He Sha , Ruixin Gu

Every major technical invention resurfaces the dual-use dilemma -- the new technology has the potential to be used for good as well as for harm. Generative AI (GenAI) techniques, such as large language models (LLMs) and diffusion models,…

Large Language Models (LLMs) have transformed artificial intelligence by advancing natural language understanding and generation, enabling applications across fields beyond healthcare, software engineering, and conversational systems.…

This paper presents LLM2TEA, a Large Language Model (LLM) driven MultiTask Evolutionary Algorithm, representing the first agentic AI designer of its kind operating with generative evolutionary multitasking (GEM). LLM2TEA enables the…

Artificial Intelligence · Computer Science 2025-10-14 Melvin Wong , Jiao Liu , Thiago Rios , Stefan Menzel , Yew Soon Ong

Large Language Models (LLMs) have shown significant promise in real-world decision-making tasks for embodied artificial intelligence, especially when fine-tuned to leverage their inherent common sense and reasoning abilities while being…

Cryptography and Security · Computer Science 2025-05-01 Ruochen Jiao , Shaoyuan Xie , Justin Yue , Takami Sato , Lixu Wang , Yixuan Wang , Qi Alfred Chen , Qi Zhu

With increasingly sophisticated large language models (LLMs), the potential for abuse rises drastically. As a submission to the Swiss AI Safety Prize, we present a novel type of metamorphic malware leveraging LLMs for two key processes.…

Cryptography and Security · Computer Science 2024-07-15 Benjamin Zimmerman , David Zollikofer