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Large language models (LLMs) have demonstrated their instruction-following capabilities and achieved powerful performance on various tasks. Inspired by their success, recent works in the molecular domain have led to the development of large…

Artificial Intelligence · Computer Science 2026-01-21 Jinyoung Park , Minseong Bae , Jeehye Na , Hyunwoo J. Kim

Large Language Models (LLMs) have demonstrated substantial efficacy in advancing graph-structured data analysis. Prevailing LLM-based graph methods excel in adapting LLMs to text-rich graphs, wherein node attributes are text descriptions.…

Artificial Intelligence · Computer Science 2025-06-04 Dongzhe Fan , Yi Fang , Jiajin Liu , Djellel Difallah , Qiaoyu Tan

Recent advances in large language models (LLMs) have led to models that tackle diverse molecular tasks, such as chemical reaction prediction and molecular property prediction. Large-scale molecular instruction-tuning datasets have enabled…

Machine Learning · Computer Science 2025-05-27 Chanhui Lee , Hanbum Ko , Yuheon Song , YongJun Jeong , Rodrigo Hormazabal , Sehui Han , Kyunghoon Bae , Sungbin Lim , Sungwoong Kim

Graph Neural Networks (GNNs) have empowered the advance in graph-structured data analysis. Recently, the rise of Large Language Models (LLMs) like GPT-4 has heralded a new era in deep learning. However, their application to graph data poses…

Machine Learning · Computer Science 2024-04-12 Runjin Chen , Tong Zhao , Ajay Jaiswal , Neil Shah , Zhangyang Wang

The emergence of large-scale pre-trained language models has revolutionized various AI research domains. Transformers-based Large Language Models (LLMs) have gradually replaced CNNs and RNNs to unify fields of computer vision and natural…

Computation and Language · Computer Science 2024-02-07 Ruosong Ye , Caiqi Zhang , Runhui Wang , Shuyuan Xu , Yongfeng Zhang

While Large Language Models (LLMs) have shown exceptional generalization capabilities, their ability to process graph data, such as molecular structures, remains limited. To bridge this gap, this paper proposes Graph2Token, an efficient…

Machine Learning · Computer Science 2025-03-11 Runze Wang , Mingqi Yang , Yanming Shen

Large Language Models (LLMs) have achieved impressive performance in text understanding and have become an essential tool for building smart assistants. Originally focusing on text, they have been enhanced with multimodal capabilities in…

Software Engineering · Computer Science 2024-10-24 Aaron Haag , Vlad Argatu , Oliver Lohse

Do current large language models (LLMs) better solve graph reasoning and generation tasks with parameter updates? In this paper, we propose InstructGraph, a framework that empowers LLMs with the abilities of graph reasoning and generation…

Computation and Language · Computer Science 2024-02-15 Jianing Wang , Junda Wu , Yupeng Hou , Yao Liu , Ming Gao , Julian McAuley

Inspired by the recent advancements of Large Language Models (LLMs) in NLP tasks, there's growing interest in applying LLMs to graph-related tasks. This study delves into the capabilities of instruction-following LLMs for engaging with…

Computation and Language · Computer Science 2024-08-13 Kerui Zhu , Bo-Wei Huang , Bowen Jin , Yizhu Jiao , Ming Zhong , Kevin Chang , Shou-De Lin , Jiawei Han

Multimodal Large Language Models (MLLMs) have demonstrated remarkable capabilities in representing and understanding diverse modalities. However, they typically focus on modality alignment in a pairwise manner while overlooking structural…

Machine Learning · Computer Science 2025-06-13 Jiajin Liu , Dongzhe Fan , Jiacheng Shen , Chuanhao Ji , Daochen Zha , Qiaoyu Tan

Large language models (LLMs), such as GPT4 and LLaMA, are creating significant advancements in natural language processing, due to their strong text encoding/decoding ability and newly found emergent capability (e.g., reasoning). While LLMs…

Computation and Language · Computer Science 2024-11-22 Bowen Jin , Gang Liu , Chi Han , Meng Jiang , Heng Ji , Jiawei Han

Using Large Language Models (LLMs) to process graph-structured data is an active research area, yet current state-of-the-art approaches typically rely on multi-step pipelines with Graph Neural Network (GNN) encoders that compress rich…

Machine Learning · Computer Science 2026-05-12 Dario Vajda

Graphs play an important role in representing complex relationships in various domains like social networks, knowledge graphs, and molecular discovery. With the advent of deep learning, Graph Neural Networks (GNNs) have emerged as a…

Machine Learning · Computer Science 2024-06-05 Wenqi Fan , Shijie Wang , Jiani Huang , Zhikai Chen , Yu Song , Wenzhuo Tang , Haitao Mao , Hui Liu , Xiaorui Liu , Dawei Yin , Qing Li

Graph-structured data is prevalent in the real world. Recently, due to the powerful emergent capabilities, Large Language Models (LLMs) have shown promising performance in modeling graphs. The key to effectively applying LLMs on graphs is…

Computation and Language · Computer Science 2024-10-16 Haitong Luo , Xuying Meng , Suhang Wang , Tianxiang Zhao , Fali Wang , Hanyun Cao , Yujun Zhang

Graph mining is an important area in data mining and machine learning that involves extracting valuable information from graph-structured data. In recent years, significant progress has been made in this field through the development of…

Machine Learning · Computer Science 2024-12-30 Yuxin You , Zhen Liu , Xiangchao Wen , Yongtao Zhang , Wei Ai

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and…

Machine Learning · Computer Science 2024-03-11 Zhiqiang Zhong , Kuangyu Zhou , Davide Mottin

A graph is a fundamental data model to represent various entities and their complex relationships in society and nature, such as social networks, transportation networks, and financial networks. Recently, large language models (LLMs) have…

Computation and Language · Computer Science 2025-07-08 Wenbo Shang , Xin Huang

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) 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

The remarkable success of large language models (LLMs) has motivated researchers to adapt them as universal predictors for various graph-related tasks, with the ultimate goal of developing a graph foundation model that generalizes diverse…

Computation and Language · Computer Science 2026-03-03 Zhongjian Zhang , Xiao Wang , Mengmei Zhang , Jiarui Tan , Chuan Shi
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