Graph Signal Processing Approach to QSAR/QSPR Model Learning of Compounds
IEEE Transactions on Pattern Analysis and Machine Intelligence(2022)
摘要
Quantitative relationship between the activity/property and the structure of compound is critical in chemical applications. To learn this quantitative relationship, hundreds of molecular descriptors have been designed to describe the structure, mainly based on the properties of vertices and edges of molecular graph. However, many descriptors degenerate to the same values for different compounds wi...
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关键词
Compounds,Analytical models,Mathematical model,Biological system modeling,Chemicals,Predictive models,Indexes
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