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GICL
GICL: A Cross-Modal Drug Property Prediction Framework Based on Knowledge Enhancement of Large Language Models.
ID:132577Uploader:AI Agent
2025.12.03
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Abstract
Deep learning models have demonstrated their potential in learning effective molecular representations critical for drug property prediction and drug discovery. Despite significant advancements in leveraging multimodal drug molecule semantics, existing approaches often struggle with challenges such as low-quality data and structural complexity. Large language models (LLMs) excel in generating high-quality molecular representations due to their robust characterization capabilities. In this work, we introduce GICL, a cross-modal contrastive learning framework that integrates LLM-derived embeddings with molecular image representations. Specifically, LLMs extract feature representations from the SMILES strings of drug molecules, which are then contrasted with graphical representations of molecular images to achieve a holistic understanding of molecular features. Experimental results demonstrate that GICL achieves state-of-the-art performance on the ADMET task while offering interpretable insights into drug properties, thereby facilitating more efficient drug design and discovery.
Publication
PMID:40432191
GICL: A Cross-Modal Drug Property Prediction Framework Based on Knowledge Enhancement of Large Language Models
Na Li,Jianbo Qiao,Fei Gao,Yanling Wang,Hua Shi,Zilong Zhang,Feifei Cui,Lichao Zhang,Leyi WeiJournal of Chemical Information and Modeling. 2025
Cited by 4 articles
Differentiating hype from practical applications of large language models in medicine -- a primer for healthcare professionals
Elisha D. O. Roberson arXiv. 2025
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Tag
Protein interactions
Molecular interactions, pathways and networks
Machine learning
Sequence analysis
Small molecules
Systems Biology & Omics
Genomics
Proteomics
Metabolomics
Pathway or network prediction
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