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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

Large Language Models (LLMs) represent a class of deep learning models adept at understanding natural language and generating coherent responses to various prompts or queries. These models far exceed the complexity of conventional neural…

Machine Learning · Computer Science 2024-12-05 Minghao Shao , Abdul Basit , Ramesh Karri , Muhammad Shafique

Large language models (LLMs) have achieved great success in many fields, and recent works have studied exploring LLMs for graph discriminative tasks such as node classification. However, the abilities of LLMs for graph generation remain…

Machine Learning · Computer Science 2024-03-22 Yang Yao , Xin Wang , Zeyang Zhang , Yijian Qin , Ziwei Zhang , Xu Chu , Yuekui Yang , Wenwu Zhu , Hong Mei

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to…

Computation and Language · Computer Science 2023-12-29 Taicheng Guo , Kehan Guo , Bozhao Nan , Zhenwen Liang , Zhichun Guo , Nitesh V. Chawla , Olaf Wiest , Xiangliang Zhang

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

Benchmarking the capabilities and limitations of large language models (LLMs) in graph-related tasks is becoming an increasingly popular and crucial area of research. Recent studies have shown that LLMs exhibit a preliminary ability to…

Machine Learning · Computer Science 2025-04-22 Xinnan Dai , Haohao Qu , Yifen Shen , Bohang Zhang , Qihao Wen , Wenqi Fan , Dongsheng Li , Jiliang Tang , Caihua Shan

Large language models (LLMs) have demonstrated significant potential in the realm of natural language understanding and programming code processing tasks. Their capacity to comprehend and generate human-like code has spurred research into…

Software Engineering · Computer Science 2024-03-07 Chongzhou Fang , Ning Miao , Shaurya Srivastav , Jialin Liu , Ruoyu Zhang , Ruijie Fang , Asmita , Ryan Tsang , Najmeh Nazari , Han Wang , Houman Homayoun

Using Large Language Models (LLMs) for Process Mining (PM) tasks is becoming increasingly essential, and initial approaches yield promising results. However, little attention has been given to developing strategies for evaluating and…

Databases · Computer Science 2024-07-01 Alessandro Berti , Humam Kourani , Hannes Hafke , Chiao-Yun Li , Daniel Schuster

Large language models (LLMs) have achieved impressive performance on many natural language processing tasks. However, their capabilities on graph-structured data remain relatively unexplored. In this paper, we conduct a series of…

Machine Learning · Computer Science 2023-10-10 Yuntong Hu , Zheng Zhang , Liang Zhao

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

Large language models (LLMs) process and predict sequences containing text to answer questions, and address tasks including document summarization, providing recommendations, writing software and solving quantitative problems. We provide a…

Numerical Analysis · Mathematics 2026-02-02 Ricardo Baptista , Andrew Stuart , Son Tran

Large Language Models (LLMs) have the potential to semi-automate some process mining (PM) analyses. While commercial models are already adequate for many analytics tasks, the competitive level of open-source LLMs in PM tasks is unknown. In…

Computation and Language · Computer Science 2024-07-19 Alessandro Berti , Humam Kourani , Wil M. P. van der Aalst

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 shown to be valuable tools for tackling process mining tasks. Existing studies report on their capability to support various data-driven process analyses and even, to some extent, that they are able to…

Databases · Computer Science 2025-05-01 Adrian Rebmann , Fabian David Schmidt , Goran Glavaš , Han van der Aa

Large Language Models (LLMs) have drawn widespread attention and research due to their astounding performance in text generation and reasoning tasks. Derivative products, like ChatGPT, have been extensively deployed and highly sought after.…

Software Engineering · Computer Science 2024-12-11 Zibin Zheng , Kaiwen Ning , Qingyuan Zhong , Jiachi Chen , Wenqing Chen , Lianghong Guo , Weicheng Wang , Yanlin Wang

Graphs are an essential data structure utilized to represent relationships in real-world scenarios. Prior research has established that Graph Neural Networks (GNNs) deliver impressive outcomes in graph-centric tasks, such as link prediction…

Machine Learning · Computer Science 2024-09-12 Xubin Ren , Jiabin Tang , Dawei Yin , Nitesh Chawla , Chao Huang

Large Language Models (LLMs) have shown promising results on various language and vision tasks. Recently, there has been growing interest in applying LLMs to graph-based tasks, particularly on Text-Attributed Graphs (TAGs). However, most…

Machine Learning · Computer Science 2024-06-10 Zhongmou He , Jing Zhu , Shengyi Qian , Joyce Chai , Danai Koutra

Automated planning is concerned with developing efficient algorithms to generate plans or sequences of actions to achieve a specific goal in a given environment. Emerging Large Language Models (LLMs) can answer questions, write high-quality…

Accurate molecular property prediction is a critical challenge with wide-ranging applications in chemistry, materials science, and drug discovery. Molecular representation methods, including fingerprints and graph neural networks (GNNs),…

Machine Learning · Computer Science 2025-08-13 Jiaxin Ju , Yizhen Zheng , Huan Yee Koh , Can Wang , Shirui Pan

Large Language Models (LLMs), originally developed for natural language processing (NLP), have demonstrated the potential to generalize across modalities and domains. With their in-context learning (ICL) capabilities, LLMs can perform…

Artificial Intelligence · Computer Science 2025-08-26 Nikolaos Pavlidis , Vasilis Perifanis , Symeon Symeonidis , Pavlos S. Efraimidis
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