Molecular Odor Prediction Based on Multi-Feature Graph Attention Networks
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arXiv
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| Autores principales: | , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866909473460715520 |
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| author | Xie, HongXin Sun, JianDe Shao, Yi Li, Shuai Hou, Sujuan Sun, YuLong Wang, Jian |
| author_facet | Xie, HongXin Sun, JianDe Shao, Yi Li, Shuai Hou, Sujuan Sun, YuLong Wang, Jian |
| contents | Olfactory perception plays a critical role in both human and organismal interactions, yet understanding of its underlying mechanisms and influencing factors remain insufficient. Molecular structures influence odor perception through intricate biochemical interactions, and accurately quantifying structure-odor relationships presents significant challenges. The Quantitative Structure-Odor Relationship (QSOR) task, which involves predicting the associations between molecular structures and their corresponding odors, seeks to address these challenges. To this end, we propose a method for QSOR, utilizing Graph Attention Networks to model molecular structures and capture both local and global features. Unlike conventional QSOR approaches reliant on predefined descriptors, our method leverages diverse molecular feature extraction techniques to automatically learn comprehensive representations. This integration enhances the model's capacity to handle complex molecular information, improves prediction accuracy. Our approach demonstrates clear advantages in QSOR prediction tasks, offering valuable insights into the application of deep learning in cheminformatics. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_01430 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Molecular Odor Prediction Based on Multi-Feature Graph Attention Networks Xie, HongXin Sun, JianDe Shao, Yi Li, Shuai Hou, Sujuan Sun, YuLong Wang, Jian Machine Learning Quantitative Methods Olfactory perception plays a critical role in both human and organismal interactions, yet understanding of its underlying mechanisms and influencing factors remain insufficient. Molecular structures influence odor perception through intricate biochemical interactions, and accurately quantifying structure-odor relationships presents significant challenges. The Quantitative Structure-Odor Relationship (QSOR) task, which involves predicting the associations between molecular structures and their corresponding odors, seeks to address these challenges. To this end, we propose a method for QSOR, utilizing Graph Attention Networks to model molecular structures and capture both local and global features. Unlike conventional QSOR approaches reliant on predefined descriptors, our method leverages diverse molecular feature extraction techniques to automatically learn comprehensive representations. This integration enhances the model's capacity to handle complex molecular information, improves prediction accuracy. Our approach demonstrates clear advantages in QSOR prediction tasks, offering valuable insights into the application of deep learning in cheminformatics. |
| title | Molecular Odor Prediction Based on Multi-Feature Graph Attention Networks |
| topic | Machine Learning Quantitative Methods |
| url | https://arxiv.org/abs/2502.01430 |