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Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

Materials Science · Physics 2024-11-20 Siyu Liu , Tongqi Wen , A. S. L. Subrahmanyam Pattamatta , David J. Srolovitz

Large language models (LLMs) have been effectively used for many computer vision tasks, including image classification. In this paper, we present a simple yet effective approach for zero-shot image classification using multimodal LLMs.…

Computer Vision and Pattern Recognition · Computer Science 2025-06-27 Abdelrahman Abdelhamed , Mahmoud Afifi , Alec Go

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text.…

Machine Learning · Computer Science 2023-07-17 Chen Qian , Huayi Tang , Zhirui Yang , Hong Liang , Yong Liu

Molecule generation requires satisfying multiple chemical and biological constraints while searching a large and structured chemical space. This makes it a non-binary problem, where effective models must identify non-obvious solutions under…

Computation and Language · Computer Science 2026-04-21 Wen Tao , Yiwei Wang , Peng Zhou , Bryan Hooi , Wanlong Fang , Tianle Zhang , Xiao Luo , Yuansheng Liu , Alvin Chan

Large Language Models (LLMs) have revolutionised the field of Natural Language Processing (NLP) and have achieved state-of-the-art performance in practically every task in this field. However, the prevalent approach used in text generation,…

Computation and Language · Computer Science 2024-08-12 Nicolo Micheletti , Samuel Belkadi , Lifeng Han , Goran Nenadic

Query expansion is a widely used technique to improve the recall of search systems. In this paper, we propose an approach to query expansion that leverages the generative abilities of Large Language Models (LLMs). Unlike traditional query…

Information Retrieval · Computer Science 2023-05-08 Rolf Jagerman , Honglei Zhuang , Zhen Qin , Xuanhui Wang , Michael Bendersky

Pharmaceutical process design and development for generic, innovative, or personalized drugs have always been a time-consuming, costly, rigorous process, that involves multi-stage evaluation for better quality control and assurance. Large…

Emerging Technologies · Computer Science 2025-03-24 Leqi Lin , Xingyu Zhou , Kaiyuan Yang , Xizhong Chen

Large language models (LLMs) can be used as accessible and intelligent chatbots by constructing natural language queries and directly inputting the prompt into the large language model. However, different prompt' constructions often lead to…

Computation and Language · Computer Science 2023-12-14 Jinta Weng , Jiarui Zhang , Yue Hu , Daidong Fa , Xiaofeng Xuand , Heyan Huang

Understanding molecules is key to understanding organisms and driving advances in drug discovery, requiring interdisciplinary knowledge across chemistry and biology. Although large molecular language models have achieved notable success in…

Machine Learning · Computer Science 2025-10-03 Dongki Kim , Wonbin Lee , Sung Ju Hwang

Applications of machine learning in chemistry are often limited by the scarcity and expense of labeled data, restricting traditional supervised methods. In this work, we introduce a framework for molecular reasoning using general-purpose…

The large-scale pre-trained vision language models (VLM) have shown remarkable domain transfer capability on natural images. However, it remains unknown whether this capability can also apply to the medical image domain. This paper…

Computer Vision and Pattern Recognition · Computer Science 2023-02-08 Ziyuan Qin , Huahui Yi , Qicheng Lao , Kang Li

The rapid growth of biomedical knowledge has outpaced our ability to efficiently extract insights and generate novel hypotheses. Large language models (LLMs) have emerged as a promising tool to revolutionize knowledge interaction and…

Computation and Language · Computer Science 2024-07-16 Biqing Qi , Kaiyan Zhang , Kai Tian , Haoxiang Li , Zhang-Ren Chen , Sihang Zeng , Ermo Hua , Hu Jinfang , Bowen Zhou

Model-driven engineering (MDE) simplifies software development through abstraction, yet challenges such as time constraints, incomplete domain understanding, and adherence to syntactic constraints hinder the design process. This paper…

Software Engineering · Computer Science 2024-10-17 Meriem Ben Chaaben , Lola Burgueño , Istvan David , Houari Sahraoui

Large language models (LLMs) exhibit strong reasoning abilities, often attributed to few-shot or zero-shot chain-of-thought (CoT) prompting. While effective, these methods require labor-intensive prompt engineering, raising the question of…

Computation and Language · Computer Science 2025-03-19 Hyunbin Jin , Je Won Yeom , Seunghyun Bae , Taesup Kim

Large language models (LLMs) holds significant promise in achieving general medication recommendation systems owing to their comprehensive interpretation of clinical notes and flexibility to medication encoding. We evaluated both…

Information Retrieval · Computer Science 2025-08-05 Zihao Zhao , Chenxiao Fan , Junlong Liu , Zheng Wang , Xiangnan He , Chongming Gao , Juan Li , Fuli Feng

Open-Domain Question Answering (ODQA) aims to answer questions without explicitly providing specific background documents. This task becomes notably challenging in a zero-shot setting where no data is available to train tailored…

Computation and Language · Computer Science 2024-03-29 Junlong Li , Jinyuan Wang , Zhuosheng Zhang , Hai Zhao

Recently, large language models (LLMs) (e.g., GPT-4) have demonstrated impressive general-purpose task-solving abilities, including the potential to approach recommendation tasks. Along this line of research, this work aims to investigate…

Information Retrieval · Computer Science 2024-01-25 Yupeng Hou , Junjie Zhang , Zihan Lin , Hongyu Lu , Ruobing Xie , Julian McAuley , Wayne Xin Zhao

Recent advances in pre-trained Vision Language Models (VLM) have shown promising potential for effectively adapting to downstream tasks through prompt learning, without the need for additional annotated paired datasets. To supplement the…

Machine Learning · Computer Science 2025-07-11 Sua Lee , Kyubum Shin , Jung Ho Park

This paper presents null-shot prompting. Null-shot prompting exploits hallucination in large language models (LLMs) by instructing LLMs to utilize information from the "Examples" section that never exists within the provided context to…

Computation and Language · Computer Science 2024-11-19 Pittawat Taveekitworachai , Febri Abdullah , Ruck Thawonmas

Software documentation is essential for program comprehension, developer onboarding, code review, and long-term maintenance. Yet producing quality documentation manually is time-consuming and frequently yields incomplete or inconsistent…

Software Engineering · Computer Science 2026-04-20 Afia Farjana , Zaiyu Cheng , Antonio Mastropaolo