MolTC: Towards Molecular Relational Modeling In Language Models
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arXiv
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| Main Authors: | , , , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866913383284998144 |
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| author | Fang, Junfeng Zhang, Shuai Wu, Chang Yang, Zhengyi Liu, Zhiyuan Li, Sihang Wang, Kun Du, Wenjie Wang, Xiang |
| author_facet | Fang, Junfeng Zhang, Shuai Wu, Chang Yang, Zhengyi Liu, Zhiyuan Li, Sihang Wang, Kun Du, Wenjie Wang, Xiang |
| contents | Molecular Relational Learning (MRL), aiming to understand interactions between molecular pairs, plays a pivotal role in advancing biochemical research. Recently, the adoption of large language models (LLMs), known for their vast knowledge repositories and advanced logical inference capabilities, has emerged as a promising way for efficient and effective MRL. Despite their potential, these methods predominantly rely on the textual data, thus not fully harnessing the wealth of structural information inherent in molecular graphs. Moreover, the absence of a unified framework exacerbates the issue of information underutilization, as it hinders the sharing of interaction mechanism learned across diverse datasets. To address these challenges, this work proposes a novel LLM-based multi-modal framework for Molecular inTeraction prediction following Chain-of-Thought (CoT) theory, termed MolTC, which effectively integrate graphical information of two molecules in pair. To train MolTC efficiently, we introduce a Multi-hierarchical CoT concept to refine its training paradigm, and conduct a comprehensive Molecular Interactive Instructions dataset for the development of biochemical LLMs involving MRL. Our experiments, conducted across various datasets involving over 4,000,000 molecular pairs, exhibit the superiority of our method over current GNN and LLM-based baselines. Code is available at https://github.com/MangoKiller/MolTC. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_03781 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | MolTC: Towards Molecular Relational Modeling In Language Models Fang, Junfeng Zhang, Shuai Wu, Chang Yang, Zhengyi Liu, Zhiyuan Li, Sihang Wang, Kun Du, Wenjie Wang, Xiang Quantitative Methods Artificial Intelligence Machine Learning Molecular Relational Learning (MRL), aiming to understand interactions between molecular pairs, plays a pivotal role in advancing biochemical research. Recently, the adoption of large language models (LLMs), known for their vast knowledge repositories and advanced logical inference capabilities, has emerged as a promising way for efficient and effective MRL. Despite their potential, these methods predominantly rely on the textual data, thus not fully harnessing the wealth of structural information inherent in molecular graphs. Moreover, the absence of a unified framework exacerbates the issue of information underutilization, as it hinders the sharing of interaction mechanism learned across diverse datasets. To address these challenges, this work proposes a novel LLM-based multi-modal framework for Molecular inTeraction prediction following Chain-of-Thought (CoT) theory, termed MolTC, which effectively integrate graphical information of two molecules in pair. To train MolTC efficiently, we introduce a Multi-hierarchical CoT concept to refine its training paradigm, and conduct a comprehensive Molecular Interactive Instructions dataset for the development of biochemical LLMs involving MRL. Our experiments, conducted across various datasets involving over 4,000,000 molecular pairs, exhibit the superiority of our method over current GNN and LLM-based baselines. Code is available at https://github.com/MangoKiller/MolTC. |
| title | MolTC: Towards Molecular Relational Modeling In Language Models |
| topic | Quantitative Methods Artificial Intelligence Machine Learning |
| url | https://arxiv.org/abs/2402.03781 |