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Recent advancements in large language models (LLMs) have demonstrated impressive performance in molecular generation, which offers potential to accelerate drug discovery. However, the current LLMs overlook a critical requirement for drug…

Machine Learning · Computer Science 2025-02-18 Hyosoon Jang , Yunhui Jang , Jaehyung Kim , Sungsoo Ahn

Large language models (LLMs) have demonstrated remarkable language abilities. GPT-4, based on advanced LLMs, exhibits extraordinary multimodal capabilities beyond previous visual language models. We attribute this to the use of more…

Computation and Language · Computer Science 2023-05-23 Feilong Chen , Minglun Han , Haozhi Zhao , Qingyang Zhang , Jing Shi , Shuang Xu , Bo Xu

Although Large Language Models (LLMs) demonstrate remarkable ability in processing and generating human-like text, they do have limitations when it comes to comprehending and expressing world knowledge that extends beyond the boundaries of…

Computation and Language · Computer Science 2024-02-20 Fangzhi Xu , Zhiyong Wu , Qiushi Sun , Siyu Ren , Fei Yuan , Shuai Yuan , Qika Lin , Yu Qiao , Jun Liu

Large language models (LLMs) can capture rich representations of concepts that are useful for real-world tasks. However, language alone is limited. While existing LLMs excel at text-based inferences, health applications require that models…

Computation and Language · Computer Science 2023-05-26 Xin Liu , Daniel McDuff , Geza Kovacs , Isaac Galatzer-Levy , Jacob Sunshine , Jiening Zhan , Ming-Zher Poh , Shun Liao , Paolo Di Achille , Shwetak Patel

Large Language Models (LLMs) have shown remarkable capabilities in processing various data structures, including graphs. While previous research has focused on developing textual encoding methods for graph representation, the emergence of…

Machine Learning · Computer Science 2024-09-16 Zhiqiang Zhong , Davide Mottin

Molecular language modeling tasks such as molecule captioning have been recognized for their potential to further understand molecular properties that can aid drug discovery or material synthesis based on chemical reactions. Unlike the…

Machine Learning · Computer Science 2025-03-12 Sangyeup Kim , Nayeon Kim , Yinhua Piao , Sun Kim

Large vision-language models (LVLMs) have demonstrated exceptional capabilities in understanding visual information with human languages but also exhibit an imbalance in multilingual capabilities. In this work, we delve into the…

Computation and Language · Computer Science 2025-08-27 Yuchun Fan , Yilin Wang , Yongyu Mu , Lei Huang , Bei Li , Xiaocheng Feng , Tong Xiao , Jingbo Zhu

Large Language Models (LLMs) have demonstrated remarkable success in various tasks such as natural language understanding, text summarization, and machine translation. However, their general-purpose nature often limits their effectiveness…

Computation and Language · Computer Science 2025-09-03 Zirui Song , Bin Yan , Yuhan Liu , Miao Fang , Mingzhe Li , Rui Yan , Xiuying Chen

This paper reveals that large language models (LLMs), despite being trained solely on textual data, are surprisingly strong encoders for purely visual tasks in the absence of language. Even more intriguingly, this can be achieved by a…

Computer Vision and Pattern Recognition · Computer Science 2024-05-07 Ziqi Pang , Ziyang Xie , Yunze Man , Yu-Xiong Wang

The modeling of bio-molecular system across molecular scales remains a central challenge in scientific research. Large language models (LLMs) are increasingly applied to bio-molecular discovery, yet systematic evaluation across multi-scale…

Machine Learning · Computer Science 2026-04-07 Yaxin Xu , Yue Zhou , Tianyu Zhao , Fengwei An , Zhixiang Ren

Machine learning has revolutionized polymer science by enabling rapid property prediction and generative design. Large language models (LLMs) offer further opportunities in polymer informatics by simplifying workflows that traditionally…

Computational Engineering, Finance, and Science · Computer Science 2026-02-20 Sonakshi Gupta , Akhlak Mahmood , Shivank Shukla , Rampi Ramprasad

Large Language models (LLMs) have emerged as powerful tools for addressing challenges across diverse domains. Notably, recent studies have demonstrated that large language models significantly enhance the efficiency of biomolecular analysis…

Computation and Language · Computer Science 2025-03-07 Jiyue Jiang , Zikang Wang , Yuheng Shan , Heyan Chai , Jiayi Li , Zixian Ma , Xinrui Zhang , Yu Li

Recent Multimodal Large Language Models (MLLMs) have demonstrated significant progress in perceiving and reasoning over multimodal inquiries, ushering in a new research era for foundation models. However, vision-language misalignment in…

Computer Vision and Pattern Recognition · Computer Science 2026-05-18 Wei-Yao Wang , Zhao Wang , Helen Suzuki , Yoshiyuki Kobayashi

The rise of Multimodal Large Language Models (MLLMs) has become a transformative force in the field of artificial intelligence, enabling machines to process and generate content across multiple modalities, such as text, images, audio, and…

Computation and Language · Computer Science 2025-12-09 Ming Li , Keyu Chen , Ziqian Bi , Ming Liu , Xinyuan Song , Zekun Jiang , Tianyang Wang , Benji Peng , Qian Niu , Junyu Liu , Jinlang Wang , Sen Zhang , Xuanhe Pan , Jiawei Xu , Pohsun Feng

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 have made remarkable progress in the field of molecular science, particularly in understanding and generating functional small molecules. This success is largely attributed to the effectiveness of molecular…

Biomolecules · Quantitative Biology 2025-03-14 Zicheng Ma , Chuanliu Fan , Zhicong Wang , Zhenyu Chen , Xiaohan Lin , Yanheng Li , Shihao Feng , Jun Zhang , Ziqiang Cao , Yi Qin Gao

In the past year, Multimodal Large Language Models (MLLMs) have demonstrated remarkable performance in tasks such as visual question answering, visual understanding and reasoning. However, the extensive model size and high training and…

Computer Vision and Pattern Recognition · Computer Science 2026-01-23 Yizhang Jin , Jian Li , Yexin Liu , Tianjun Gu , Kai Wu , Zhengkai Jiang , Muyang He , Bo Zhao , Xin Tan , Zhenye Gan , Yabiao Wang , Chengjie Wang , Lizhuang Ma

We present a modular framework powered by large language models (LLMs) that automates and streamlines key tasks across the early-stage computational drug discovery pipeline. By combining LLM reasoning with domain-specific tools, the…

In recent years, multimodal large language models (MLLMs) have shown strong potential in real-world applications. They are developing rapidly due to their remarkable ability to comprehend multimodal information and their inherent powerful…

Computer Vision and Pattern Recognition · Computer Science 2024-08-02 Bozhou Li , Hao Liang , Zimo Meng , Wentao Zhang

In an era defined by the explosive growth of data and rapid technological advancements, Multimodal Large Language Models (MLLMs) stand at the forefront of artificial intelligence (AI) systems. Designed to seamlessly integrate diverse data…