| Autor: |
Yang, Nianzu, Wu, Huaijin, Zeng, Kaipeng, Li, Yang, Bao, Siyuan, Yan, Junchi |
| Zdroj: |
Fundamental Research; 20240101, Issue: Preprints |
| Abstrakt: |
•This survey offers a comprehensive overview of state-of-the-art methods in molecule design, particularly focusing on 2D de novomolecule generation models.•We categorize these methods into three distinct groups: i) all-at-once, ii) fragment-based, and iii) node-by-node.•Additionally, we introduce some key public datasets and outline the commonly used evaluation metrics for both the generation and optimization of molecules.•In the end, we discuss the existing challenges in this field and suggest potential directions for future research. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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